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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-21 17:20:54 UTC

Update Date

2021-10-01 16:50:02 UTC

HMDB ID

HMDB0300617

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Methyldodecanoyl-CoA

Description

3-methyldodecanoyl-coa is an acyl-CoA or acyl-coenzyme A. More specifically, it is a 3-methyldodecanoic acid thioester of coenzyme A. 3-methyldodecanoyl-coa is an acyl-CoA with 12 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-methyldodecanoyl-coa is therefore classified as a long 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-methyldodecanoyl-coa, being a long chain acyl-CoA is a substrate for long 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-Methyldodecanoyl-CoA is transported into the mitochondria, the locus of beta oxidation. Transport of 3-Methyldodecanoyl-CoA into the mitochondria requires carnitine palmitoyltransferase 1 (CPT1), which converts 3-Methyldodecanoyl-CoA into 3-Methyldodecanoylcarnitine, which gets transported into the mitochondrial matrix. Once in the matrix, 3-Methyldodecanoylcarnitine is converted back to 3-Methyldodecanoyl-CoA by CPT2, whereupon beta-oxidation can begin. Beta oxidation of 3-Methyldodecanoyl-CoA occurs in four steps. First, since 3-Methyldodecanoyl-CoA is a long chain acyl-CoA it is the substrate for a long chain acyl-CoA dehydrogenase, which catalyzes dehydrogenation of 3-Methyldodecanoyl-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-Methyldodecanoyl-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


  Mrv1652304092122232D          

 62 64  0  0  0  0            999 V2000
   14.1781   -7.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1781   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4637   -6.7082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7492   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0347   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3202   -7.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058   -5.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8913   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1768   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624   -7.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -5.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0334   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0334   -7.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -7.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7315   -5.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045   -6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900   -6.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755   -6.2957    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630   -7.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -5.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -5.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466   -6.2957    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -7.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -5.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -6.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -7.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256   -8.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -9.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   -9.7815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -9.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -9.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -9.2965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537   -8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -8.1405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   -8.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587  -10.6019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -6.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -6.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -5.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -5.0136    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -5.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -4.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -4.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8926   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6071   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6071   -7.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3215   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0360   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7505   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4650   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1794   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8939   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6084   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3228   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0373   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 36 41  2  0  0  0  0
 33 41  1  0  0  0  0
 37 42  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 30 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END

HMDB0300617
     RDKit          3D
3-Methyldodecanoyl-CoA
122124  0  0  0  0  0  0  0  0999 V2000
  -16.2891   -0.1496   -2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9287    0.6522   -1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6817   -0.0377   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1133    0.6881    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8734   -0.1150    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9387    0.1112   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2569    1.4936   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0755    1.3191    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1749    0.3251    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287   -0.1746    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3417   -0.8195    2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5896   -1.3406   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3568   -2.1084    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032   -2.6818    0.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4070   -2.1351   -1.5874 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896   -0.4305   -2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036    0.4416   -1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150    0.1644   -0.4705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597   -0.0958    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1372   -0.1083    1.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604   -0.4335    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667   -0.1483    2.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -0.0519    1.8272 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    0.9785    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167    1.5974    0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    1.4350    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    2.5475    0.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    0.5908   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    1.5642   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -0.2188   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -0.3302    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885   -1.0427    0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9619   -2.1040    1.2112 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.3212   -1.3612    2.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -3.3062    1.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176   -2.6739    0.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7666   -1.6930   -0.8395 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.9812   -2.7321   -1.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218   -0.7224   -1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208   -0.8512   -0.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2719    0.3103   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7748    0.6921   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0481    1.7765    0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7957    1.4484    1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1792    1.2825    1.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1814    0.8240    2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3224    0.6551    1.5745 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1262    0.9954    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9679    0.9855   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3086    0.5618   -0.6615 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4427    1.3814   -2.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1550    1.7615   -2.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3389    1.7550   -1.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7765    1.3777    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3508   -0.0453    2.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2078   -0.6739    2.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5186   -0.4947    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8717   -1.6828    0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8962   -2.4397   -0.9195 P   0  0  0  0  0  5  0  0  0  0  0  0
   11.3292   -3.7878   -0.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0240   -2.5216   -2.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2679   -1.5302   -1.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4269    0.0802   -3.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2907   -1.2386   -2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2181    0.2525   -2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7514    1.6841   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7837    0.5886   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0358   -1.0587   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9640   -0.1661   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7796    1.6740    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6389   -0.6162    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356    1.9470   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    3.3083    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380    1.4147   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4916    1.3772   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -0.2422   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    0.2492   -2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -1.2818   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5719    0.2404    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -3.7745    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
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 62122  1  0
M  END


  Mrv1652304092122232D          

 62 64  0  0  0  0            999 V2000
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   12.0347   -6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3202   -7.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 36 41  2  0  0  0  0
 33 41  1  0  0  0  0
 37 42  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 30 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0300617

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C34H60N7O17P3S/c1-5-6-7-8-9-10-11-12-22(2)17-25(43)62-16-15-36-24(42)13-14-37-32(46)29(45)34(3,4)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h20-23,27-29,33,44-45H,5-19H2,1-4H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)

> <INCHI_KEY>
IHISIHLMYMTWKU-UHFFFAOYSA-N

> <FORMULA>
C34H60N7O17P3S

> <MOLECULAR_WEIGHT>
963.87

> <EXACT_MASS>
963.297925668

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
95.07175517055867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-methyldodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
-0.8929461848146274

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820978781339821

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.63

> <JCHEM_REFRACTIVITY>
222.79250000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-methyldodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0300617
     RDKit          3D
3-Methyldodecanoyl-CoA
122124  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 09-APR-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-APR-21         0                                  
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HETATM   43  C   UNK     0      -1.311 -13.040   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.843 -12.879   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.281 -11.896   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.601 -10.389   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0       0.543  -9.359   0.000  0.00  0.00           P+0
HETATM   48  O   UNK     0       1.574 -10.503   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.487  -8.214   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.688  -8.328   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      27.800 -12.522   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.133 -13.292   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      29.133 -14.832   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      30.467 -12.522   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      31.801 -13.292   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      33.134 -12.522   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      34.468 -13.292   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      35.802 -12.522   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      37.135 -13.292   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      38.469 -12.522   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      39.803 -13.292   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      41.136 -12.522   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   45                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36   33                                                  
CONECT   42   37                                                            
CONECT   43   32   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   30   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47                                                            
CONECT   51    2   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

COMPND    HMDB0300617
HETATM    1  C1  UNL     1     -16.289  -0.150  -2.539  1.00  0.00           C  
HETATM    2  C2  UNL     1     -15.929   0.652  -1.279  1.00  0.00           C  
HETATM    3  C3  UNL     1     -14.682  -0.038  -0.755  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.113   0.688   0.464  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.873  -0.115   0.848  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.939   0.111  -0.311  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.257   1.494  -0.297  1.00  0.00           C  
HETATM    8  C8  UNL     1     -10.076   1.319   0.784  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.175   0.325   0.181  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.929  -0.175   0.817  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.342  -0.820   2.164  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.590  -1.341  -0.051  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.357  -2.108   0.058  1.00  0.00           C  
HETATM   14  O1  UNL     1      -5.903  -2.682   0.981  1.00  0.00           O  
HETATM   15  S1  UNL     1      -5.407  -2.135  -1.587  1.00  0.00           S  
HETATM   16  C14 UNL     1      -5.690  -0.431  -2.171  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.504   0.442  -1.770  1.00  0.00           C  
HETATM   18  N1  UNL     1      -4.015   0.164  -0.470  1.00  0.00           N  
HETATM   19  C16 UNL     1      -3.560  -0.096   0.757  1.00  0.00           C  
HETATM   20  O2  UNL     1      -4.137  -0.108   1.850  1.00  0.00           O  
HETATM   21  C17 UNL     1      -2.060  -0.433   0.868  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.467  -0.148   2.167  1.00  0.00           C  
HETATM   23  N2  UNL     1       0.004  -0.052   1.827  1.00  0.00           N  
HETATM   24  C19 UNL     1       0.214   0.978   0.866  1.00  0.00           C  
HETATM   25  O3  UNL     1      -0.917   1.597   0.489  1.00  0.00           O  
HETATM   26  C20 UNL     1       1.415   1.435   0.266  1.00  0.00           C  
HETATM   27  O4  UNL     1       1.947   2.548   0.974  1.00  0.00           O  
HETATM   28  C21 UNL     1       2.512   0.591  -0.167  1.00  0.00           C  
HETATM   29  C22 UNL     1       3.585   1.564  -0.675  1.00  0.00           C  
HETATM   30  C23 UNL     1       2.138  -0.219  -1.444  1.00  0.00           C  
HETATM   31  C24 UNL     1       3.145  -0.330   0.776  1.00  0.00           C  
HETATM   32  O5  UNL     1       4.189  -1.043   0.155  1.00  0.00           O  
HETATM   33  P1  UNL     1       4.962  -2.104   1.211  1.00  0.00           P  
HETATM   34  O6  UNL     1       5.321  -1.361   2.522  1.00  0.00           O  
HETATM   35  O7  UNL     1       3.855  -3.306   1.628  1.00  0.00           O  
HETATM   36  O8  UNL     1       6.318  -2.674   0.473  1.00  0.00           O  
HETATM   37  P2  UNL     1       6.767  -1.693  -0.839  1.00  0.00           P  
HETATM   38  O9  UNL     1       6.981  -2.732  -1.984  1.00  0.00           O  
HETATM   39  O10 UNL     1       5.522  -0.722  -1.429  1.00  0.00           O  
HETATM   40  O11 UNL     1       8.121  -0.851  -0.685  1.00  0.00           O  
HETATM   41  C25 UNL     1       8.272   0.310  -0.004  1.00  0.00           C  
HETATM   42  C26 UNL     1       9.775   0.692  -0.097  1.00  0.00           C  
HETATM   43  O12 UNL     1      10.048   1.777   0.636  1.00  0.00           O  
HETATM   44  C27 UNL     1      10.796   1.448   1.760  1.00  0.00           C  
HETATM   45  N3  UNL     1      12.179   1.283   1.367  1.00  0.00           N  
HETATM   46  C28 UNL     1      13.181   0.824   2.243  1.00  0.00           C  
HETATM   47  N4  UNL     1      14.322   0.655   1.575  1.00  0.00           N  
HETATM   48  C29 UNL     1      14.126   0.995   0.253  1.00  0.00           C  
HETATM   49  C30 UNL     1      14.968   0.985  -0.819  1.00  0.00           C  
HETATM   50  N5  UNL     1      16.309   0.562  -0.662  1.00  0.00           N  
HETATM   51  N6  UNL     1      14.443   1.381  -2.007  1.00  0.00           N  
HETATM   52  C31 UNL     1      13.155   1.762  -2.097  1.00  0.00           C  
HETATM   53  N7  UNL     1      12.339   1.755  -1.011  1.00  0.00           N  
HETATM   54  C32 UNL     1      12.777   1.378   0.196  1.00  0.00           C  
HETATM   55  C33 UNL     1      10.351  -0.045   2.005  1.00  0.00           C  
HETATM   56  O13 UNL     1      11.208  -0.674   2.875  1.00  0.00           O  
HETATM   57  C34 UNL     1      10.519  -0.495   0.556  1.00  0.00           C  
HETATM   58  O14 UNL     1       9.872  -1.683   0.222  1.00  0.00           O  
HETATM   59  P3  UNL     1      10.896  -2.440  -0.919  1.00  0.00           P  
HETATM   60  O15 UNL     1      11.329  -3.788  -0.468  1.00  0.00           O  
HETATM   61  O16 UNL     1      10.024  -2.522  -2.376  1.00  0.00           O  
HETATM   62  O17 UNL     1      12.268  -1.530  -1.235  1.00  0.00           O  
HETATM   63  H1  UNL     1     -15.427   0.080  -3.250  1.00  0.00           H  
HETATM   64  H2  UNL     1     -16.291  -1.239  -2.343  1.00  0.00           H  
HETATM   65  H3  UNL     1     -17.218   0.253  -2.938  1.00  0.00           H  
HETATM   66  H4  UNL     1     -15.751   1.684  -1.635  1.00  0.00           H  
HETATM   67  H5  UNL     1     -16.784   0.589  -0.569  1.00  0.00           H  
HETATM   68  H6  UNL     1     -15.036  -1.059  -0.361  1.00  0.00           H  
HETATM   69  H7  UNL     1     -13.964  -0.166  -1.537  1.00  0.00           H  
HETATM   70  H8  UNL     1     -13.780   1.674   0.183  1.00  0.00           H  
HETATM   71  H9  UNL     1     -14.796   0.655   1.312  1.00  0.00           H  
HETATM   72  H10 UNL     1     -12.457   0.197   1.784  1.00  0.00           H  
HETATM   73  H11 UNL     1     -13.139  -1.174   0.908  1.00  0.00           H  
HETATM   74  H12 UNL     1     -11.191  -0.746  -0.178  1.00  0.00           H  
HETATM   75  H13 UNL     1     -12.317  -0.064  -1.308  1.00  0.00           H  
HETATM   76  H14 UNL     1     -10.850   1.768  -1.230  1.00  0.00           H  
HETATM   77  H15 UNL     1     -11.912   2.215   0.132  1.00  0.00           H  
HETATM   78  H16 UNL     1     -10.552   1.127   1.701  1.00  0.00           H  
HETATM   79  H17 UNL     1      -9.625   2.360   0.764  1.00  0.00           H  
HETATM   80  H18 UNL     1      -8.676   0.956  -0.729  1.00  0.00           H  
HETATM   81  H19 UNL     1      -9.615  -0.471  -0.464  1.00  0.00           H  
HETATM   82  H20 UNL     1      -7.168   0.552   1.080  1.00  0.00           H  
HETATM   83  H21 UNL     1      -8.279  -0.098   2.997  1.00  0.00           H  
HETATM   84  H22 UNL     1      -7.652  -1.647   2.352  1.00  0.00           H  
HETATM   85  H23 UNL     1      -9.380  -1.232   2.100  1.00  0.00           H  
HETATM   86  H24 UNL     1      -7.848  -1.144  -1.125  1.00  0.00           H  
HETATM   87  H25 UNL     1      -8.428  -2.181   0.179  1.00  0.00           H  
HETATM   88  H26 UNL     1      -5.759  -0.406  -3.277  1.00  0.00           H  
HETATM   89  H27 UNL     1      -6.615   0.007  -1.797  1.00  0.00           H  
HETATM   90  H28 UNL     1      -4.838   1.518  -1.929  1.00  0.00           H  
HETATM   91  H29 UNL     1      -3.712   0.354  -2.585  1.00  0.00           H  
HETATM   92  H30 UNL     1      -5.200   0.640   0.054  1.00  0.00           H  
HETATM   93  H31 UNL     1      -1.511  -0.274  -0.024  1.00  0.00           H  
HETATM   94  H32 UNL     1      -2.196  -1.618   0.835  1.00  0.00           H  
HETATM   95  H33 UNL     1      -1.740   0.869   2.567  1.00  0.00           H  
HETATM   96  H34 UNL     1      -1.568  -0.940   2.957  1.00  0.00           H  
HETATM   97  H35 UNL     1       0.639  -0.616   2.285  1.00  0.00           H  
HETATM   98  H36 UNL     1       1.036   1.947  -0.771  1.00  0.00           H  
HETATM   99  H37 UNL     1       1.263   3.308   0.880  1.00  0.00           H  
HETATM  100  H38 UNL     1       3.838   1.415  -1.727  1.00  0.00           H  
HETATM  101  H39 UNL     1       3.311   2.619  -0.463  1.00  0.00           H  
HETATM  102  H40 UNL     1       4.492   1.377  -0.096  1.00  0.00           H  
HETATM  103  H41 UNL     1       1.048  -0.242  -1.513  1.00  0.00           H  
HETATM  104  H42 UNL     1       2.546   0.249  -2.349  1.00  0.00           H  
HETATM  105  H43 UNL     1       2.579  -1.282  -1.359  1.00  0.00           H  
HETATM  106  H44 UNL     1       2.407  -1.092   1.139  1.00  0.00           H  
HETATM  107  H45 UNL     1       3.572   0.240   1.595  1.00  0.00           H  
HETATM  108  H46 UNL     1       3.462  -3.774   0.828  1.00  0.00           H  
HETATM  109  H47 UNL     1       5.874  -0.160  -2.150  1.00  0.00           H  
HETATM  110  H48 UNL     1       7.718   1.154  -0.502  1.00  0.00           H  
HETATM  111  H49 UNL     1       7.901   0.260   1.008  1.00  0.00           H  
HETATM  112  H50 UNL     1       9.939   0.725  -1.205  1.00  0.00           H  
HETATM  113  H51 UNL     1      10.669   2.053   2.640  1.00  0.00           H  
HETATM  114  H52 UNL     1      13.007   0.668   3.262  1.00  0.00           H  
HETATM  115  H53 UNL     1      17.088   1.224  -0.546  1.00  0.00           H  
HETATM  116  H54 UNL     1      16.519  -0.496  -0.670  1.00  0.00           H  
HETATM  117  H55 UNL     1      12.806   2.059  -3.071  1.00  0.00           H  
HETATM  118  H56 UNL     1       9.342  -0.024   2.295  1.00  0.00           H  
HETATM  119  H57 UNL     1      10.812  -0.641   3.765  1.00  0.00           H  
HETATM  120  H58 UNL     1      11.547  -0.527   0.226  1.00  0.00           H  
HETATM  121  H59 UNL     1       9.714  -1.631  -2.685  1.00  0.00           H  
HETATM  122  H60 UNL     1      12.205  -1.061  -2.108  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   66   67
CONECT    3    4   68   69
CONECT    4    5   70   71
CONECT    5    6   72   73
CONECT    6    7   74   75
CONECT    7    8   76   77
CONECT    8    9   78   79
CONECT    9   10   80   81
CONECT   10   11   12   82
CONECT   11   83   84   85
CONECT   12   13   86   87
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   88   89
CONECT   17   18   90   91
CONECT   18   19   92
CONECT   19   20   20   21
CONECT   21   22   93   94
CONECT   22   23   95   96
CONECT   23   24   97
CONECT   24   25   25   26
CONECT   26   27   28   98
CONECT   27   99
CONECT   28   29   30   31
CONECT   29  100  101  102
CONECT   30  103  104  105
CONECT   31   32  106  107
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35  108
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39  109
CONECT   40   41
CONECT   41   42  110  111
CONECT   42   43   57  112
CONECT   43   44
CONECT   44   45   55  113
CONECT   45   46   54
CONECT   46   47   47  114
CONECT   47   48
CONECT   48   49   49   54
CONECT   49   50   51
CONECT   50  115  116
CONECT   51   52   52
CONECT   52   53  117
CONECT   53   54   54
CONECT   55   56   57  118
CONECT   56  119
CONECT   57   58  120
CONECT   58   59
CONECT   59   60   60   61   62
CONECT   61  121
CONECT   62  122
END

HMDB0300617
     RDKit          3D
3-Methyldodecanoyl-CoA
122124  0  0  0  0  0  0  0  0999 V2000
  -16.2891   -0.1496   -2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9287    0.6522   -1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6817   -0.0377   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1133    0.6881    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8734   -0.1150    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9387    0.1112   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2569    1.4936   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0755    1.3191    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1749    0.3251    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287   -0.1746    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3417   -0.8195    2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5896   -1.3406   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3568   -2.1084    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032   -2.6818    0.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4070   -2.1351   -1.5874 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896   -0.4305   -2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036    0.4416   -1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150    0.1644   -0.4705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597   -0.0958    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1372   -0.1083    1.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604   -0.4335    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667   -0.1483    2.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-methyldodecanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-methyldodecanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-methyldodecanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid	Generator

Chemical Formula

C₃₄H₆₀N₇O₁₇P₃S

Average Molecular Weight

963.87

Monoisotopic Molecular Weight

963.297925668

IUPAC Name

{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-methyldodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-methyldodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C34H60N7O17P3S/c1-5-6-7-8-9-10-11-12-22(2)17-25(43)62-16-15-36-24(42)13-14-37-32(46)29(45)34(3,4)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h20-23,27-29,33,44-45H,5-19H2,1-4H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)

InChI Key

IHISIHLMYMTWKU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2,3,4-saturated fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	1.48	ALOGPS
logP	-0.89	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	222.79 m³·mol⁻¹	ChemAxon
Polarizability	95.07 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	283.711	32859911
AllCCS	[M+H-H2O]+	284.275	32859911
AllCCS	[M+Na]+	282.976	32859911
AllCCS	[M+NH4]+	283.146	32859911
AllCCS	[M-H]-	284.186	32859911
AllCCS	[M+Na-2H]-	289.888	32859911
AllCCS	[M+HCOO]-	296.126	32859911
DeepCCS	[M+H]+	256.253	30932474
DeepCCS	[M-H]-	254.358	30932474
DeepCCS	[M-2H]-	287.822	30932474
DeepCCS	[M+Na]+	261.97	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyldodecanoyl-CoA 10V, Positive-QTOF	splash10-03di-0000000009-77995ccc4f76dafc33eb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyldodecanoyl-CoA 20V, Positive-QTOF	splash10-000i-0600000379-64b7e9a6f1867f18b4c3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyldodecanoyl-CoA 40V, Positive-QTOF	splash10-0a4i-0101900000-062ec0b9ed003162e6d1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyldodecanoyl-CoA 10V, Negative-QTOF	splash10-03di-0000000009-aee8f053ee35cfa4d9ab	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyldodecanoyl-CoA 20V, Negative-QTOF	splash10-03fr-4100302309-0011e7b828df17ab66ea	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyldodecanoyl-CoA 40V, Negative-QTOF	splash10-004i-6203901618-cc9b7d681f09a045a37c	2021-10-21	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

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FooDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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Food Biomarker Ontology

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VMH ID

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MarkerDB ID

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Good Scents ID

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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-Methyldodecanoyl-CoA (HMDB0300617)

MOL for HMDB0300617 (3-Methyldodecanoyl-CoA)

3D MOL for HMDB0300617 (3-Methyldodecanoyl-CoA)

3D SDF for HMDB0300617 (3-Methyldodecanoyl-CoA)

3D-SDF for HMDB0300617 (3-Methyldodecanoyl-CoA)

PDB for HMDB0300617 (3-Methyldodecanoyl-CoA)

3D PDB for HMDB0300617 (3-Methyldodecanoyl-CoA)

SMILES for HMDB0300617 (3-Methyldodecanoyl-CoA)

INCHI for HMDB0300617 (3-Methyldodecanoyl-CoA)

Structure for HMDB0300617 (3-Methyldodecanoyl-CoA)

3D Structure for HMDB0300617 (3-Methyldodecanoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra