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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-21 20:25:10 UTC

Update Date

2021-10-01 16:52:14 UTC

HMDB ID

HMDB0301002

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-OxoUndecanoyl-CoA

Description

3-oxoundecanoyl-coa is an acyl-CoA or acyl-coenzyme A. More specifically, it is a 3-oxoundecanoic acid thioester of coenzyme A. 3-oxoundecanoyl-coa is an acyl-CoA with 11 fatty acid group as the acyl moiety attached to coenzyme A. Coenzyme A was discovered in 1946 by Fritz Lipmann (Journal of Biological Chemistry (1946) 162 (3): 743–744) and its structure was determined in the early 1950s at the Lister Institute in London. Coenzyme A is a complex, thiol-containing molecule that is naturally synthesized from pantothenate (vitamin B5), which is found in various foods such as meat, vegetables, cereal grains, legumes, eggs, and milk. More specifically, coenzyme A (CoASH or CoA) consists of a beta-mercaptoethylamine group linked to the vitamin pantothenic acid (B5) through an amide linkage and 3'-phosphorylated ADP. Coenzyme A is synthesized in a five-step process that requires four molecules of ATP, pantothenate and cysteine. It is believed that there are more than 1100 types of acyl-CoA’s in the human body, which also corresponds to the number of acylcarnitines in the human body. Acyl-CoAs exists in all living species, ranging from bacteria to plants to humans. The general role of acyl-CoA’s is to assist in transferring fatty acids from the cytoplasm to mitochondria. This process facilitates the production of fatty acids in cells, which are essential in cell membrane structure. Acyl-CoA's are also susceptible to beta oxidation, forming, ultimately, acetyl-CoA. Acetyl-CoA can enter the citric acid cycle, eventually forming several equivalents of ATP. In this way, fats are converted to ATP -- or biochemical energy. Acyl-CoAs can be classified into 9 different categories depending on the size of their acyl-group: 1) short-chain acyl-CoAs; 2) medium-chain acyl-CoAs; 3) long-chain acyl-CoAs; and 4) very long-chain acyl-CoAs; 5) hydroxy acyl-CoAs; 6) branched chain acyl-CoAs; 7) unsaturated acyl-CoAs; 8) dicarboxylic acyl-CoAs and 9) miscellaneous acyl-CoAs. Short-chain acyl-CoAs have acyl-groups with two to four carbons (C2-C4), medium-chain acyl-CoAs have acyl-groups with five to eleven carbons (C5-C11), long-chain acyl-CoAs have acyl-groups with twelve to twenty carbons (C12-C20) while very long-chain acyl-CoAs have acyl groups with more than 20 carbons. 3-oxoundecanoyl-coa is therefore classified as a medium chain acyl-CoA. The oxidative degradation of fatty acids is a two-step process, catalyzed by acyl-CoA synthetase/synthase. Fatty acids are first converted to their acyl phosphate, the precursor to acyl-CoA. The latter conversion is mediated by acyl-CoA synthase. Three types of acyl-CoA synthases are employed, depending on the chain length of the fatty acid. 3-oxoundecanoyl-coa, being a medium chain acyl-CoA is a substrate for medium chain acyl-CoA synthase. The second step of fatty acid degradation is beta oxidation. Beta oxidation occurs in mitochondria and, in the case of very long chain acyl-CoAs, the peroxisome. After its formation in the cytosol, 3-OxoUndecanoyl-CoA is transported into the mitochondria, the locus of beta oxidation. Transport of 3-OxoUndecanoyl-CoA into the mitochondria requires carnitine palmitoyltransferase 1 (CPT1), which converts 3-OxoUndecanoyl-CoA into 3-OxoUndecanoylcarnitine, which gets transported into the mitochondrial matrix. Once in the matrix, 3-OxoUndecanoylcarnitine is converted back to 3-OxoUndecanoyl-CoA by CPT2, whereupon beta-oxidation can begin. Beta oxidation of 3-OxoUndecanoyl-CoA occurs in four steps. First, since 3-OxoUndecanoyl-CoA is a medium chain acyl-CoA it is the substrate for a medium chain acyl-CoA dehydrogenase, which catalyzes dehydrogenation of 3-OxoUndecanoyl-CoA, creating a double bond between the alpha and beta carbons. FAD is the hydrogen acceptor, yielding FADH2. Second, Enoyl-CoA hydrase catalyzes the addition of water across the newly formed double bond to make an alcohol. Third, 3-hydroxyacyl-CoA dehydrogenase oxidizes the alcohol group to a ketone and NADH is produced from NAD+. Finally, Thiolase cleaves between the alpha carbon and ketone to release one molecule of acetyl-CoA and a new acyl-CoA which is now 2 carbons shorter. This four-step process repeats until 3-OxoUndecanoyl-CoA has had all its carbons removed from the chain, leaving only acetyl-CoA. Beta oxidation, as well as alpha-oxidation, also occurs in the peroxisome. The peroxisome handles beta oxidation of fatty acids that have more than 20 carbons in their chain because the peroxisome contains very-long-chain Acyl-CoA synthetases and dehydrogenases. The heart primarily metabolizes fat for energy and Acyl-CoA metabolism has been identified as a critical molecule in early-stage heart muscle pump failure. Cellular acyl-CoA content also correlates with insulin resistance, suggesting that it can mediate lipotoxicity in non-adipose tissues. Acyl-CoA: diacylglycerol acyltransferase (DGAT) plays an important role in energy metabolism on account of key enzyme in triglyceride biosynthesis. The study of acyl-CoAs is an active area of research and it is likely that many novel acyl-CoAs will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered for these molecules.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533007301515452D          

 32 31  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9355    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 12  3  1  0  0  0  0
 17 23  1  0  0  0  0
 24 30  1  0  0  0  0
 31  6  1  0  0  0  0
  7  2  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14  3  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  8   2   7   8   9  10  11  12  13
M  SBL   1  2   1   2
M  SMT   1 Asn
M  SAP   1  3   2   1 Al  12   3 Br  10   0 Cx
M  SCL   1 AA
M  SAL   2  6   3  14  15  16  17  18
M  SBL   2  2   2   3
M  SMT   2 Sec
M  SAP   2  3   3  12 Al  17  23 Br  16   0 Cx
M  SCL   2 AA
M  SAL   3  8   4  19  20  21  22  23  24  25
M  SBL   3  2   3   4
M  SMT   3 Leu
M  SAP   3  2  23  17 Al  24  30 Br
M  SCL   3 AA
M  SAL   4  8   5  26  27  28  29  30  31  32
M  SBL   4  2   4   5
M  SMT   4 Leu
M  SAP   4  2  30  24 Al  31   6 Br
M  SCL   4 AA
M  END

HMDB0302226
     RDKit          3D
Ytterbium
 66 65  0  0  0  0  0  0  0  0999 V2000
   -6.1854    1.7741    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    2.3164    1.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0302    3.7049    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861    1.4975    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    0.0961    1.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9989   -0.3900    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -0.6891    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -0.5396    1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -1.1802   -1.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4478   -2.2192   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -3.4912   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -4.3683   -2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -4.2809   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -1.3920   -0.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -0.3234   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    0.7882   -1.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -0.6141   -0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1258   -1.7658    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -1.5747    2.1762 Se  0  0  0  0  0  2  0  0  0  0  0  0
    3.6452    0.5383   -0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    1.3060   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    1.0051   -1.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315    2.4573   -0.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9475    2.5086    1.3331 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010    2.5890   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0329    2.7837   -1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    2.7834   -2.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928    2.9526   -2.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -0.8546    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2426   -1.6845    0.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994   -0.9644    2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9695    2.5831    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4221    0.9225    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914    1.4540    3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    2.5203    2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    3.8686    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067    4.5126    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    3.8091    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    2.0465    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    1.4653   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450    0.1458    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -0.4804   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.2449   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -2.5295   -2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -1.8427   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -3.3633   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172   -3.6938   -2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -4.6217   -3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   -5.2200   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -5.3393   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -4.3973   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268   -3.9739    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -2.3144   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -0.8735   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -1.8450    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -2.7462   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -1.0195    3.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    0.8320    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    3.4311   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    1.6061    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    2.8235    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452    3.4420    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    1.6977   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6849    2.5256   -3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1144    3.0467   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1731   -0.9962    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  6 42  1  0
  9 43  1  6
 10 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 17 54  1  6
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 23 59  1  6
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 27 64  1  0
 27 65  1  0
 31 66  1  0
M  END


  Mrv1533007301515452D          

 32 31  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9355    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 12  3  1  0  0  0  0
 17 23  1  0  0  0  0
 24 30  1  0  0  0  0
 31  6  1  0  0  0  0
  7  2  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14  3  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  8   2   7   8   9  10  11  12  13
M  SBL   1  2   1   2
M  SMT   1 Asn
M  SAP   1  3   2   1 Al  12   3 Br  10   0 Cx
M  SCL   1 AA
M  SAL   2  6   3  14  15  16  17  18
M  SBL   2  2   2   3
M  SMT   2 Sec
M  SAP   2  3   3  12 Al  17  23 Br  16   0 Cx
M  SCL   2 AA
M  SAL   3  8   4  19  20  21  22  23  24  25
M  SBL   3  2   3   4
M  SMT   3 Leu
M  SAP   3  2  23  17 Al  24  30 Br
M  SCL   3 AA
M  SAL   4  8   5  26  27  28  29  30  31  32
M  SBL   4  2   4   5
M  SMT   4 Leu
M  SAP   4  2  30  24 Al  31   6 Br
M  SCL   4 AA
M  END
> <DATABASE_ID>
HMDB0301002

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]N[C@@H](CC(N)=O)C(=O)N[C@@H](C[SeH])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H35N5O6Se/c1-9(2)5-12(17(27)23-13(19(29)30)6-10(3)4)22-18(28)14(8-31)24-16(26)11(20)7-15(21)25/h9-14,31H,5-8,20H2,1-4H3,(H2,21,25)(H,22,28)(H,23,27)(H,24,26)(H,29,30)/t11-,12-,13-,14-/m0/s1

> <INCHI_KEY>
VOSSYQZSALYRPE-XUXIUFHCSA-N

> <FORMULA>
C19H35N5O6Se

> <MOLECULAR_WEIGHT>
508.489

> <EXACT_MASS>
509.175256

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.56188570509128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-(asparagylamino)-3-selanylpropanoyl]leucylleucine

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-4.731786364194899

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.955233463283287

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3735254043372915

> <JCHEM_PKA_STRONGEST_BASIC>
7.045334936423273

> <JCHEM_POLAR_SURFACE_AREA>
193.70999999999998

> <JCHEM_REFRACTIVITY>
120.54389999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-(asparagylamino)-3-selanylpropanoyl]leucylleucine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302226
     RDKit          3D
Ytterbium
 66 65  0  0  0  0  0  0  0  0999 V2000
   -6.1854    1.7741    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    2.3164    1.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0302    3.7049    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861    1.4975    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    0.0961    1.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9989   -0.3900    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -0.6891    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -0.5396    1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -1.1802   -1.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4478   -2.2192   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -3.4912   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -4.3683   -2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -4.2809   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -1.3920   -0.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -0.3234   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    0.7882   -1.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -0.6141   -0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1258   -1.7658    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -1.5747    2.1762 Se  0  0  0  0  0  2  0  0  0  0  0  0
    3.6452    0.5383   -0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    1.3060   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    1.0051   -1.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315    2.4573   -0.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9475    2.5086    1.3331 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010    2.5890   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0329    2.7837   -1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    2.7834   -2.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928    2.9526   -2.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -0.8546    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2426   -1.6845    0.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994   -0.9644    2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9695    2.5831    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4221    0.9225    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914    1.4540    3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    2.5203    2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    3.8686    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067    4.5126    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    3.8091    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    2.0465    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    1.4653   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450    0.1458    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -0.4804   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.2449   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -2.5295   -2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -1.8427   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -3.3633   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172   -3.6938   -2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -4.6217   -3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   -5.2200   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -5.3393   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -4.3973   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268   -3.9739    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -2.3144   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -0.8735   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -1.8450    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -2.7462   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -1.0195    3.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    0.8320    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    3.4311   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    1.6061    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    2.8235    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452    3.4420    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    1.6977   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6849    2.5256   -3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1144    3.0467   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1731   -0.9962    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  6 42  1  0
  9 43  1  6
 10 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 17 54  1  6
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 23 59  1  6
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 27 64  1  0
 27 65  1  0
 31 66  1  0
M  END

HEADER    PROTEIN                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  H   UNK     0      -5.335   0.000   0.000  0.00  0.00           H+0
HETATM    2  N   Asn     1      -3.795   0.000   0.000  0.00  0.00           N+0
HETATM    3  N   Sec     2       0.413   0.000   0.000  0.00  0.00           N+0
HETATM    4  C   Leu     3       3.286   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   Leu     4       7.494   2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.035  -0.000   0.000  0.00  0.00           O+0
HETATM    7  C   Asn     1      -2.461   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   Asn     1      -2.461   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   Asn     1      -3.795   3.080   0.000  0.00  0.00           C+0
HETATM   10  N   Asn     1      -5.128   2.310   0.000  0.00  0.00           N+0
HETATM   11  O   Asn     1      -3.795   4.620   0.000  0.00  0.00           O+0
HETATM   12  C   Asn     1      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   Asn     1      -1.127  -1.540   0.000  0.00  0.00           O+0
HETATM   14  C   Sec     2       1.746   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   Sec     2       1.746   2.310   0.000  0.00  0.00           C+0
HETATM   16 Se   Sec     2       3.080   3.080   0.000  0.00  0.00          Se+0
HETATM   17  C   Sec     2       3.080   0.000   0.000  0.00  0.00           C+0
HETATM   18  O   Sec     2       3.080  -1.540   0.000  0.00  0.00           O+0
HETATM   19  C   Leu     3       4.620   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   Leu     3       4.620   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   Leu     3       5.954   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   Leu     3       5.954   0.770   0.000  0.00  0.00           C+0
HETATM   23  N   Leu     3       4.620   0.000   0.000  0.00  0.00           N+0
HETATM   24  C   Leu     3       7.287   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   Leu     3       7.287  -1.540   0.000  0.00  0.00           O+0
HETATM   26  C   Leu     4       8.827   3.080   0.000  0.00  0.00           C+0
HETATM   27  C   Leu     4       8.827   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   Leu     4      10.161   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   Leu     4      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   30  N   Leu     4       8.827   0.000   0.000  0.00  0.00           N+0
HETATM   31  C   Leu     4      11.495  -0.000   0.000  0.00  0.00           C+0
HETATM   32  O   Leu     4      11.495  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    7    1                                                       
CONECT    3   14   12                                                       
CONECT    4   19                                                            
CONECT    5   26                                                            
CONECT    6   31                                                            
CONECT    7    2    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13    3                                                  
CONECT   13   12                                                            
CONECT   14    3   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   23                                                  
CONECT   18   17                                                            
CONECT   19    4   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   17                                                       
CONECT   24   22   25   30                                                  
CONECT   25   24                                                            
CONECT   26    5   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   24                                                       
CONECT   31   29   32    6                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

COMPND    HMDB0301887
HETATM    1  C1  UNL     1      -6.726  -1.268  -0.664  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.404  -1.598  -1.428  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.751  -1.680  -2.881  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.433  -0.602  -0.998  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.035  -0.582  -1.476  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.447   0.586  -0.747  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.202   0.425  -0.131  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.614  -0.716  -0.268  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.457   1.404   0.659  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.079   2.616   1.179  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.140   2.541   2.215  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.378   1.804   1.952  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.557   4.018   2.496  1.00  0.00           C  
HETATM   14  N2  UNL     1       0.915   1.572   0.243  1.00  0.00           N  
HETATM   15  C12 UNL     1       1.886   0.620   0.587  1.00  0.00           C  
HETATM   16  O2  UNL     1       1.559  -0.425   1.246  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.303   0.821   0.187  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.401   1.576  -1.094  1.00  0.00           C  
HETATM   19 SE1  UNL     1       2.483   0.610  -2.506  1.00  0.00          SE  
HETATM   20  N3  UNL     1       3.948  -0.458   0.142  1.00  0.00           N  
HETATM   21  C15 UNL     1       4.792  -1.068   1.076  1.00  0.00           C  
HETATM   22  O3  UNL     1       5.062  -0.486   2.142  1.00  0.00           O  
HETATM   23  C16 UNL     1       5.393  -2.414   0.827  1.00  0.00           C  
HETATM   24  N4  UNL     1       4.987  -2.906  -0.489  1.00  0.00           N  
HETATM   25  C17 UNL     1       6.888  -2.281   0.801  1.00  0.00           C  
HETATM   26  C18 UNL     1       7.455  -1.789   2.049  1.00  0.00           C  
HETATM   27  N5  UNL     1       7.871  -2.767   3.020  1.00  0.00           N  
HETATM   28  O4  UNL     1       7.614  -0.598   2.350  1.00  0.00           O  
HETATM   29  C19 UNL     1      -2.805  -0.300  -2.900  1.00  0.00           C  
HETATM   30  O5  UNL     1      -2.311   0.856  -3.191  1.00  0.00           O  
HETATM   31  O6  UNL     1      -3.041  -1.105  -3.972  1.00  0.00           O  
HETATM   32  H1  UNL     1      -7.262  -0.470  -1.182  1.00  0.00           H  
HETATM   33  H2  UNL     1      -7.366  -2.151  -0.576  1.00  0.00           H  
HETATM   34  H3  UNL     1      -6.402  -0.901   0.328  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.141  -2.612  -1.076  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.586  -0.695  -3.359  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.297  -2.463  -3.459  1.00  0.00           H  
HETATM   38  H7  UNL     1      -6.877  -1.831  -3.007  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.370  -0.570   0.135  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.832   0.453  -1.209  1.00  0.00           H  
HETATM   41  H10 UNL     1      -2.405  -1.448  -1.130  1.00  0.00           H  
HETATM   42  H11 UNL     1      -2.959   1.469  -0.755  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.280   0.759   1.691  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.458   3.278   0.336  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.278   3.301   1.642  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.682   2.165   3.186  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.254   0.711   1.909  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.032   1.936   2.896  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.953   2.247   1.120  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.720   4.463   3.065  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.433   4.008   3.172  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.779   4.548   1.578  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.159   2.417  -0.330  1.00  0.00           H  
HETATM   54  H23 UNL     1       3.807   1.454   1.010  1.00  0.00           H  
HETATM   55  H24 UNL     1       2.980   2.583  -0.975  1.00  0.00           H  
HETATM   56  H25 UNL     1       4.504   1.657  -1.368  1.00  0.00           H  
HETATM   57  H26 UNL     1       3.428   0.509  -3.725  1.00  0.00           H  
HETATM   58  H27 UNL     1       3.749  -1.023  -0.752  1.00  0.00           H  
HETATM   59  H28 UNL     1       5.045  -3.098   1.601  1.00  0.00           H  
HETATM   60  H29 UNL     1       3.953  -3.044  -0.555  1.00  0.00           H  
HETATM   61  H30 UNL     1       5.364  -2.309  -1.258  1.00  0.00           H  
HETATM   62  H31 UNL     1       7.181  -1.551  -0.006  1.00  0.00           H  
HETATM   63  H32 UNL     1       7.362  -3.251   0.463  1.00  0.00           H  
HETATM   64  H33 UNL     1       8.860  -3.098   2.908  1.00  0.00           H  
HETATM   65  H34 UNL     1       7.273  -3.128   3.770  1.00  0.00           H  
HETATM   66  H35 UNL     1      -3.476  -0.724  -4.813  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5   39   40
CONECT    5    6   29   41
CONECT    6    7   42
CONECT    7    8    8    9
CONECT    9   10   14   43
CONECT   10   11   44   45
CONECT   11   12   13   46
CONECT   12   47   48   49
CONECT   13   50   51   52
CONECT   14   15   53
CONECT   15   16   16   17
CONECT   17   18   20   54
CONECT   18   19   55   56
CONECT   19   57
CONECT   20   21   58
CONECT   21   22   22   23
CONECT   23   24   25   59
CONECT   24   60   61
CONECT   25   26   62   63
CONECT   26   27   28   28
CONECT   27   64   65
CONECT   29   30   30   31
CONECT   31   66
END

HMDB0302226
     RDKit          3D
Ytterbium
 66 65  0  0  0  0  0  0  0  0999 V2000
   -6.1854    1.7741    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    2.3164    1.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0302    3.7049    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861    1.4975    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    0.0961    1.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9989   -0.3900    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -0.6891    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -0.5396    1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -1.1802   -1.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4478   -2.2192   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -3.4912   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -4.3683   -2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -4.2809   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -1.3920   -0.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -0.3234   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    0.7882   -1.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -0.6141   -0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1258   -1.7658    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -1.5747    2.1762 Se  0  0  0  0  0  2  0  0  0  0  0  0
    3.6452    0.5383   -0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    1.3060   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    1.0051   -1.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315    2.4573   -0.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9475    2.5086    1.3331 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010    2.5890   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0329    2.7837   -1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    2.7834   -2.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928    2.9526   -2.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -0.8546    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2426   -1.6845    0.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994   -0.9644    2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9695    2.5831    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4221    0.9225    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914    1.4540    3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    2.5203    2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    3.8686    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067    4.5126    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    3.8091    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    2.0465    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    1.4653   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450    0.1458    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -0.4804   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.2449   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -2.5295   -2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -1.8427   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -3.3633   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172   -3.6938   -2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -4.6217   -3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   -5.2200   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -5.3393   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -4.3973   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268   -3.9739    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -2.3144   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -0.8735   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -1.8450    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -2.7462   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -1.0195    3.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    0.8320    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    3.4311   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    1.6061    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    2.8235    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452    3.4420    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    1.6977   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6849    2.5256   -3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1144    3.0467   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1731   -0.9962    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  6 42  1  0
  9 43  1  6
 10 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 17 54  1  6
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 23 59  1  6
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 27 64  1  0
 27 65  1  0
 31 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-3-selanylpropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-4-methylpentanoate	Generator

Chemical Formula

C₁₉H₃₅N₅O₆Se

Average Molecular Weight

508.489

Monoisotopic Molecular Weight

509.175256

IUPAC Name

[(2S)-2-(asparagylamino)-3-selanylpropanoyl]leucylleucine

Traditional Name

[(2S)-2-(asparagylamino)-3-selanylpropanoyl]leucylleucine

CAS Registry Number

Not Available

SMILES

[H]N[C@@H](CC(N)=O)C(=O)N[C@@H](C[SeH])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O

InChI Identifier

InChI=1S/C19H35N5O6Se/c1-9(2)5-12(17(27)23-13(19(29)30)6-10(3)4)22-18(28)14(8-31)24-16(26)11(20)7-15(21)25/h9-14,31H,5-8,20H2,1-4H3,(H2,21,25)(H,22,28)(H,23,27)(H,24,26)(H,29,30)/t11-,12-,13-,14-/m0/s1

InChI Key

VOSSYQZSALYRPE-XUXIUFHCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Leucine or derivatives
Asparagine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acyl-amine
Fatty acyl
Fatty acid
Fatty amide
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organoselenium compound
Primary aliphatic amine
Primary amine
Selenol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.7	ALOGPS
logP	-4.7	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	7.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	193.71 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	120.54 m³·mol⁻¹	ChemAxon
Polarizability	46.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	211.205	32859911
AllCCS	[M+H-H2O]+	209.883	32859911
AllCCS	[M+Na]+	212.734	32859911
AllCCS	[M+NH4]+	212.397	32859911
AllCCS	[M-H]-	208.545	32859911
AllCCS	[M+Na-2H]-	210.54	32859911
AllCCS	[M+HCOO]-	212.86	32859911
DeepCCS	[M+H]+	217.589	30932474
DeepCCS	[M-H]-	215.479	30932474
DeepCCS	[M-2H]-	248.721	30932474
DeepCCS	[M+Na]+	223.502	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-OxoUndecanoyl-CoA,2TMS,isomer #1	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3592.4	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #1	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3186.1	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #1	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	5945.3	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #10	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3633.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #10	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3264.1	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #10	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	6001.0	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #11	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3546.0	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #11	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3246.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #11	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	6010.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #12	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3522.7	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #12	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3251.8	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #12	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	6048.6	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #13	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3488.0	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #13	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3252.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #13	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5832.1	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #14	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3622.1	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #14	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3286.7	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #14	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	6140.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #15	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3399.4	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #15	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3135.1	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #15	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	6158.3	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #16	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3368.0	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #16	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3131.2	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #16	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	6204.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #17	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)[Si](C)(C)C	3465.6	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #17	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)[Si](C)(C)C	3124.6	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #17	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)[Si](C)(C)C	6297.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3603.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3240.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	6103.0	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #3	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3459.2	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #3	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3126.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #3	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6353.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3411.7	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3126.1	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	6228.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #5	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3474.9	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #5	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3121.9	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #5	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	6365.4	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #6	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	3673.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #6	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	3317.8	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #6	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	5696.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #7	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3554.9	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #7	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3188.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #7	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	5868.5	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #8	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3530.0	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #8	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3193.8	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #8	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5890.0	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #9	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3507.8	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #9	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3203.3	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TMS,isomer #9	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5873.6	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #1	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3620.6	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #1	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3357.1	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #1	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	5143.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #10	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)[Si](C)(C)C	3388.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #10	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)[Si](C)(C)C	3177.1	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #10	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)[Si](C)(C)C	6034.3	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #11	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3310.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #11	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3183.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #11	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5917.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #12	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3328.8	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #12	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3183.4	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #12	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5916.3	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #13	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3573.8	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #13	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3364.6	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #13	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	5091.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #14	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3555.7	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #14	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3370.9	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #14	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5109.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #15	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3537.7	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #15	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3376.2	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #15	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5084.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #16	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	3661.2	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #16	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	3387.8	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #16	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	5214.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #17	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3677.2	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #17	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3426.2	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #17	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5207.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #18	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3474.7	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #18	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3245.9	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #18	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5472.0	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #19	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3438.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #19	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3264.0	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #19	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	5447.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3467.7	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3246.1	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5530.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #20	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3609.4	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #20	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3314.9	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #20	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	5575.6	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #21	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3407.9	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #21	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3265.1	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #21	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5477.4	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #22	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3577.8	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #22	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3323.6	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #22	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5589.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #23	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3580.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #23	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3316.1	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #23	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5580.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #24	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3473.5	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #24	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3300.4	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #24	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5587.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #25	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3427.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #25	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3306.7	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #25	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	5395.1	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #26	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3590.1	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #26	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3337.3	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #26	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	5672.3	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #27	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3401.8	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #27	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3306.8	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #27	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5443.0	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #28	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3565.6	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #28	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3342.8	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #28	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5709.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #29	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3522.4	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #29	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3343.6	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #29	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5526.3	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #3	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3447.0	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #3	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3248.8	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #3	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	5525.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #30	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3379.4	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #30	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3192.3	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #30	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5847.0	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3608.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3302.3	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	5643.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #5	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3482.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #5	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3235.4	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #5	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5555.1	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #6	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3461.5	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #6	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3295.1	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #6	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5663.9	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #7	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3429.8	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #7	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3288.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #7	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	5478.1	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #8	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3623.6	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #8	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3327.7	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #8	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	5758.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #9	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3481.9	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #9	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3285.2	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TMS,isomer #9	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5672.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #1	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3499.7	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #1	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3416.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #1	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4608.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #10	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3383.8	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #10	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3313.1	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #10	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5196.3	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #11	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3548.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #11	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3361.7	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #11	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5307.0	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #12	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3427.4	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #12	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3340.8	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #12	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5311.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #13	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3351.0	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #13	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3347.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #13	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5144.3	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #14	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3527.1	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #14	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3392.7	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #14	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5384.0	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #15	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3499.9	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #15	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3382.0	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #15	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	5226.0	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #16	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3365.0	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #16	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3345.1	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #16	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5143.3	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #17	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3550.4	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #17	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3379.6	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #17	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5390.4	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #18	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3323.0	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #18	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3252.7	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #18	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5669.5	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #19	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3512.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #19	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3418.4	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #19	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4624.1	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3474.2	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3419.0	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	4604.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #20	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3473.2	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #20	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3437.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #20	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	4601.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #21	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3622.9	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #21	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3443.0	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #21	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	4735.3	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #22	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3641.8	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #22	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3479.8	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #22	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	4729.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #23	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3462.8	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #23	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3438.2	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #23	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4618.1	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #24	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3597.5	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #24	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3450.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #24	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4749.6	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #25	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3610.9	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #25	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3489.9	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #25	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4739.3	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #26	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3578.1	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #26	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3463.4	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #26	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4726.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #27	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3619.7	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #27	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3482.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #27	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4724.6	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #28	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3699.6	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #28	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3504.4	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #28	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4849.6	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #29	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3422.2	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #29	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3326.4	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #29	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5123.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #3	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3648.5	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #3	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3432.2	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #3	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	4746.9	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #30	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3574.1	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #30	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3384.0	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #30	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5226.0	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #31	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3562.6	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #31	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3387.2	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #31	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	5212.9	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #32	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3544.4	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #32	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3392.2	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #32	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5231.9	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #33	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3419.1	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #33	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3356.7	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #33	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5083.6	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #34	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3547.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #34	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3401.8	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #34	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5319.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #35	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3498.8	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #35	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3408.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #35	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	5156.5	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #36	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3490.7	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #36	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3410.9	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #36	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	5199.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3634.0	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3470.2	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	4743.1	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #5	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3524.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #5	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3402.3	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #5	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4642.9	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #6	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3429.5	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #6	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3296.4	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #6	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5208.9	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #7	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3356.6	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #7	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3317.6	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #7	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5181.4	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #8	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3531.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #8	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3380.4	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #8	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5277.1	Standard polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #9	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3541.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #9	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3365.4	Standard non polar	33892256
3-OxoUndecanoyl-CoA,4TMS,isomer #9	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	5281.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #1	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3475.5	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #1	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3462.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #1	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4217.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #10	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3593.2	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #10	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3521.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #10	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4335.4	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #11	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3368.8	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #11	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3387.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #11	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4900.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #12	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3531.4	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #12	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3437.2	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #12	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4989.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #13	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3503.6	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #13	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3451.8	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #13	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4966.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #14	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3516.7	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #14	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3444.3	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #14	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4986.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #15	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3375.0	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #15	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3411.9	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #15	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4865.5	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #16	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3526.0	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #16	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3445.8	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #16	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5068.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #17	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3464.9	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #17	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3458.0	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #17	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4936.0	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #18	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3476.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #18	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3454.1	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #18	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4934.6	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #19	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3463.7	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #19	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3492.8	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #19	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4236.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3409.7	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3487.3	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4182.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #20	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3593.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #20	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3508.9	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #20	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4352.9	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #21	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3610.8	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #21	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3544.8	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #21	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4341.4	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #22	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3561.2	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #22	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3532.8	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #22	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	4333.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #23	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3606.1	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #23	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3552.3	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #23	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	4330.9	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #24	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3703.6	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #24	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	3570.3	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #24	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C	4443.5	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #25	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3554.4	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #25	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3533.6	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #25	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4342.3	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #26	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3594.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #26	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3555.8	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #26	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4337.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #27	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3680.2	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #27	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3580.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #27	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4443.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #28	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3703.5	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #28	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3580.6	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #28	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4431.3	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #29	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3564.0	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #29	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3463.9	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #29	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4926.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #3	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3579.7	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #3	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3501.9	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #3	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4309.9	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #30	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3499.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #30	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3473.9	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #30	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4895.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3564.0	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3541.3	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4303.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #5	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3565.5	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #5	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3509.3	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #5	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	4307.1	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #6	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3592.8	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #6	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3530.6	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #6	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	4306.0	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #7	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3422.8	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #7	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3481.9	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #7	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4206.3	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #8	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3717.8	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #8	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	3555.7	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #8	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C	4432.3	Standard polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #9	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3606.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #9	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3487.7	Standard non polar	33892256
3-OxoUndecanoyl-CoA,5TMS,isomer #9	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4340.0	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #1	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4033.2	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #1	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3502.0	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #1	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	5700.0	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #10	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4111.9	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #10	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3548.9	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #10	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5723.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #11	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4006.1	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #11	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3538.7	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #11	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	5719.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #12	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3987.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #12	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3546.1	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #12	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5742.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #13	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3962.2	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #13	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3539.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #13	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5592.5	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #14	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4065.6	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #14	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3572.7	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #14	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5809.6	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #15	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3926.8	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #15	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3443.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #15	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	5935.5	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #16	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3911.1	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #16	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3445.0	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #16	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5968.4	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #17	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3952.7	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #17	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3442.1	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #17	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6039.9	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4035.6	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3536.7	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	5801.0	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #3	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3953.4	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #3	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3438.6	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #3	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	6101.6	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3922.6	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3433.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	6011.4	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #5	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3972.1	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #5	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3437.4	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #5	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6113.5	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #6	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	4064.4	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #6	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3605.9	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #6	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	5358.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #7	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4001.2	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #7	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3499.7	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #7	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	5634.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #8	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3984.4	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #8	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3507.1	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #8	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5645.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #9	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3973.4	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #9	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3511.9	Standard non polar	33892256
3-OxoUndecanoyl-CoA,2TBDMS,isomer #9	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5638.4	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #1	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4269.8	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #1	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3773.1	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #1	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4927.4	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #10	CC(C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4147.9	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #10	CC(C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3646.4	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #10	CC(C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5800.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #11	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4085.9	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #11	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3644.2	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #11	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	5717.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #12	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4104.1	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #12	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3642.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #12	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5716.6	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #13	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4224.5	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #13	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3771.7	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #13	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4906.9	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #14	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4212.9	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #14	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3781.6	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #14	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4908.0	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #15	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4199.7	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #15	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3786.4	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #15	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4899.4	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #16	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	4300.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #16	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3805.2	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #16	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	4998.9	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #17	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4358.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #17	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3820.8	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #17	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4993.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #18	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4171.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #18	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3699.6	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #18	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5289.9	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #19	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4166.2	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #19	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3708.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #19	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	5272.9	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4174.1	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3693.7	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #2	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	5319.5	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #20	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4317.4	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #20	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3733.1	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #20	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	5345.0	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #21	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4158.5	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #21	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3712.3	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #21	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5292.1	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #22	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4313.0	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #22	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3745.4	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #22	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5344.5	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #23	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4301.7	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #23	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3739.3	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #23	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5350.0	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #24	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4168.6	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #24	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3731.1	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #24	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5344.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #25	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4143.2	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #25	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3727.4	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #25	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	5223.6	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #26	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4261.3	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #26	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3753.3	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #26	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	5391.3	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #27	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4142.9	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #27	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3730.3	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #27	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5253.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #28	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4259.8	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #28	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3761.3	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #28	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5412.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #29	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4235.0	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #29	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3754.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #29	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5299.4	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #3	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4166.2	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #3	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3693.9	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #3	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	5325.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #30	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4107.8	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #30	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3655.3	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #30	CC(C)C[C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5667.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4309.7	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3723.9	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #4	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	5393.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #5	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4191.8	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #5	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3686.8	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #5	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5341.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #6	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4171.0	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #6	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3724.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #6	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N(C(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	5386.7	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #7	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4143.4	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #7	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3712.3	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #7	CC(C)C[C@H](NC(=O)[C@H](C[SeH])N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	5278.8	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #8	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4277.5	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #8	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3746.1	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #8	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C	5449.2	Standard polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #9	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4191.9	Semi standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #9	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3719.5	Standard non polar	33892256
3-OxoUndecanoyl-CoA,3TBDMS,isomer #9	CC(C)C[C@H](NC(=O)[C@H](C[SeH])NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5396.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-OxoUndecanoyl-CoA GC-MS (TMS_4_4) - 70eV, Positive	Not Available	2022-08-08	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-OxoUndecanoyl-CoA 10V, Positive-QTOF	splash10-03dr-9254780000-7c4e041d6494912a77e1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-OxoUndecanoyl-CoA 20V, Positive-QTOF	splash10-001u-6952100000-977786d4160fb43829ef	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-OxoUndecanoyl-CoA 40V, Positive-QTOF	splash10-000i-9100000000-771752d4865ccad9c6b9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-OxoUndecanoyl-CoA 10V, Negative-QTOF	splash10-0a4l-0223970000-8231d3f4fb5ee048fe64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-OxoUndecanoyl-CoA 20V, Negative-QTOF	splash10-0006-8226900000-8278c76e376c78de34e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-OxoUndecanoyl-CoA 40V, Negative-QTOF	splash10-01ox-8960000000-a5ae0f06fcb49570ddc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-OxoUndecanoyl-CoA 10V, Positive-QTOF	splash10-03di-0000390000-90293886787b4f041114	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-OxoUndecanoyl-CoA 20V, Positive-QTOF	splash10-001c-3119500000-3384afaa23ee9f2153c6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-OxoUndecanoyl-CoA 40V, Positive-QTOF	splash10-03kl-9541000000-0f0e404d833a681eb007	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-OxoUndecanoyl-CoA 10V, Negative-QTOF	splash10-0a4i-0000090000-37797099c7cdb36b10cc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-OxoUndecanoyl-CoA 20V, Negative-QTOF	splash10-0a4i-3212390000-95ede4a0a293fa419da0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-OxoUndecanoyl-CoA 40V, Negative-QTOF	splash10-001i-3910000000-2b32687488c2935f5c11	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59696177

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Abe T, Fujino T, Fukuyama R, Minoshima S, Shimizu N, Toh H, Suzuki H, Yamamoto T: Human long-chain acyl-CoA synthetase: structure and chromosomal location. J Biochem. 1992 Jan;111(1):123-8. [PubMed:1607358 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for 3-OxoUndecanoyl-CoA (HMDB0301002)

MOL for HMDB0301002 (3-OxoUndecanoyl-CoA)

3D MOL for HMDB0301002 (3-OxoUndecanoyl-CoA)

3D SDF for HMDB0301002 (3-OxoUndecanoyl-CoA)

3D-SDF for HMDB0301002 (3-OxoUndecanoyl-CoA)

PDB for HMDB0301002 (3-OxoUndecanoyl-CoA)

3D PDB for HMDB0301002 (3-OxoUndecanoyl-CoA)

SMILES for HMDB0301002 (3-OxoUndecanoyl-CoA)

INCHI for HMDB0301002 (3-OxoUndecanoyl-CoA)

Structure for HMDB0301002 (3-OxoUndecanoyl-CoA)

3D Structure for HMDB0301002 (3-OxoUndecanoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra