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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-22 01:35:54 UTC

Update Date

2021-10-01 16:55:09 UTC

HMDB ID

HMDB0301625

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA

Description

(2s)-2-amino-4-{[(1r)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-coa is an acyl-CoA or acyl-coenzyme A. More specifically, it is a (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoic acid thioester of coenzyme A. (2s)-2-amino-4-{[(1r)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-coa is an acyl-CoA with 9 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. (2s)-2-amino-4-{[(1r)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-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. (2s)-2-amino-4-{[(1r)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-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, (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA is transported into the mitochondria, the locus of beta oxidation. Transport of (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA into the mitochondria requires carnitine palmitoyltransferase 1 (CPT1), which converts (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA into (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine, which gets transported into the mitochondrial matrix. Once in the matrix, (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine is converted back to (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA by CPT2, whereupon beta-oxidation can begin. Beta oxidation of (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA occurs in four steps. First, since (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA is a medium chain acyl-CoA it is the substrate for a medium chain acyl-CoA dehydrogenase, which catalyzes dehydrogenation of (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-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 (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-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

  Mrv1652304102105542D          

 69 71  0  0  0  0            999 V2000
   24.0251    2.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7396    2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7396    1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4541    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1686    2.0560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8830    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8830    3.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5975    2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3120    2.4685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0264    2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0264    1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7409    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4554    2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1698    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1698    3.2935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8843    2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8843    1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5988    2.4685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.3133    2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0277    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7422    2.0560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4567    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4567    3.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1711    2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8856    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6001    2.0560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.3146    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3146    3.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0290    2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0290    1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.7435    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1560    1.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3310    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4580    2.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1724    2.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.8869    2.8810    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   42.2994    2.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.4744    3.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.6014    3.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.3159    2.8810    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   42.9034    2.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.7284    3.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.0303    2.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.7448    2.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4593    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2129    2.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.7650    2.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5855    2.2772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   47.9980    2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.8049    2.8201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   48.8912    1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.5586    1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.4724    0.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   48.7187    0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.0513    0.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   48.1375    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.3123    1.8503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.3525    1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6880    0.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.5455    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9324    1.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.1478    1.3509    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   44.4027    2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.8928    0.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.3632    1.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5975    1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3120    0.8185    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.3120   -0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5975   -0.4190    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 51 56  2  0  0  0  0
 48 56  1  0  0  0  0
 52 57  1  0  0  0  0
 47 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 45 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
  8 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END

HMDB0301625
     RDKit          3D
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl...
122124  0  0  0  0  0  0  0  0999 V2000
   -2.9345   -2.2004    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -1.1948   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591   -1.9776   -1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228   -0.3170    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241    0.6199   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0209    1.5984   -0.3327 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3405    1.0075   -0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    3.0847   -1.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9516    1.9778    1.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2667    1.3316    2.1548 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.9894   -0.0502    2.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5888    2.3711    3.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6653    1.3503    1.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7307    0.7432    1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9222    0.8114    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6804    0.1611   -0.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9991   -1.1654   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9277   -1.5124   -1.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5347   -2.6898   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3209   -2.6014   -2.5776 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2372   -1.3541   -3.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8163   -0.7281   -4.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7111   -1.4381   -5.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4997    0.5602   -4.3774 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6392    1.2062   -3.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0686    0.6093   -2.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3576   -0.6878   -2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7019   -1.3806    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8792   -2.1070    0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0982    0.0537    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2190    0.4155    0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4476    1.0236    1.7358 P   0  0  0  0  0  5  0  0  0  0  0  0
  -14.2038    0.6912    3.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5117    2.7124    1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9116    0.3877    1.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533   -0.3689   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -1.1826   -1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    0.4470    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    1.2406    1.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.3742    1.0623 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    1.1840    2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.9583    2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    1.3035    1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    1.5610    0.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    1.3628    1.3134 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185    1.6943    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090    1.6938    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652304102105542D          

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> <DATABASE_ID>
HMDB0301625

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C(N)CCC(=O)NC(CSCO)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H53N10O22P3S2/c1-32(2,25(49)29(51)36-6-5-19(44)35-7-8-69-31(52)16(33)3-4-20(45)41-17(11-68-15-43)28(50)37-9-21(46)47)12-61-67(58,59)64-66(56,57)60-10-18-24(63-65(53,54)55)23(48)30(62-18)42-14-40-22-26(34)38-13-39-27(22)42/h13-14,16-18,23-25,30,43,48-49H,3-12,15,33H2,1-2H3,(H,35,44)(H,36,51)(H,37,50)(H,41,45)(H,46,47)(H,56,57)(H,58,59)(H2,34,38,39)(H2,53,54,55)

> <INCHI_KEY>
BBNPXDGUXCQYQY-UHFFFAOYSA-N

> <FORMULA>
C32H53N10O22P3S2

> <MOLECULAR_WEIGHT>
1086.87

> <EXACT_MASS>
1086.199016729

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
99.31775235319289

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(4-amino-5-{[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-5-oxopentanamido)-3-[(hydroxymethyl)sulfanyl]propanamido]acetic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-9.841403308127823

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8865772368811786

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8197301520258704

> <JCHEM_PKA_STRONGEST_BASIC>
7.642997807174732

> <JCHEM_POLAR_SURFACE_AREA>
505.38000000000005

> <JCHEM_REFRACTIVITY>
234.76640000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[4-amino-5-({2-[3-(3-{[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-5-oxopentanamido]-3-[(hydroxymethyl)sulfanyl]propanamido}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301625
     RDKit          3D
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl...
122124  0  0  0  0  0  0  0  0999 V2000
   -2.9345   -2.2004    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -1.1948   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591   -1.9776   -1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228   -0.3170    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241    0.6199   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0209    1.5984   -0.3327 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3405    1.0075   -0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    3.0847   -1.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9516    1.9778    1.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2667    1.3316    2.1548 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.9894   -0.0502    2.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5888    2.3711    3.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6653    1.3503    1.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7307    0.7432    1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9222    0.8114    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6804    0.1611   -0.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9991   -1.1654   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9277   -1.5124   -1.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5347   -2.6898   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3209   -2.6014   -2.5776 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2372   -1.3541   -3.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8163   -0.7281   -4.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7111   -1.4381   -5.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4997    0.5602   -4.3774 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6392    1.2062   -3.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0686    0.6093   -2.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3576   -0.6878   -2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7019   -1.3806    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8792   -2.1070    0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0982    0.0537    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2190    0.4155    0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4476    1.0236    1.7358 P   0  0  0  0  0  5  0  0  0  0  0  0
  -14.2038    0.6912    3.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5117    2.7124    1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9116    0.3877    1.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533   -0.3689   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -1.1826   -1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    0.4470    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    1.2406    1.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.3742    1.0623 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    1.1840    2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.9583    2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    1.3035    1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    1.5610    0.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    1.3628    1.3134 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185    1.6943    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090    1.6938    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094    0.0845    1.1543 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3080   -0.0374    1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6971   -1.1860    2.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2774    1.0473    2.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4106    0.5809    2.8860 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5898    1.9157    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1704    1.2797   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4851    0.6538   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1081    0.7440    0.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1125   -0.0698   -1.1586 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4240   -0.6433   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152   -2.1352   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8550   -3.0210   -0.8266 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2119   -2.9408    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4623   -1.6428    1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3637    0.0037   -1.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9068    0.8206   -2.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7498   -0.2551   -1.8828 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5956    0.4037   -2.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9971   -0.0282   -2.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2898   -0.8377   -1.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9993    0.4629   -3.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -2.4879    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   -3.1527    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -1.8356    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411   -1.3496   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   -2.9363   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -2.1913   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425   -0.9823    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    0.1391    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4709    3.1037   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4829    1.9066    4.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4601   -0.2963    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9271    1.2615    2.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2316    1.8608    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1466   -1.8612   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3938   -3.5648   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6217   -1.4027   -6.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4768   -2.0104   -4.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4321    2.2399   -3.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0607   -1.8190    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5518   -1.5806    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2081    0.2199    2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2216    2.8761    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8800    0.4417    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646    0.2741   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -0.6867   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108   -0.2832    0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091    2.2489    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    0.8665    3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -0.1186    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091    1.5997    3.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863    1.1453    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    2.6478   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437    0.8948   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.5227    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181    1.9658   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7140    1.7285    2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5059    1.0502    3.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4643   -0.4391    3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2899    2.7709    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6806    2.4735    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2915    2.0963   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4258    0.5901   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6782   -0.1954   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7658   -0.4735    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5393   -2.5106   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9504   -2.3731   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3212   -3.2870    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0308   -3.6366    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4221   -1.3993    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1720   -0.9136   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4915    1.5121   -2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2812    0.1388   -3.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9100    1.3860   -3.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

HEADER    PROTEIN                                 10-APR-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-APR-21         0                                  
HETATM    1  O   UNK     0      44.847   4.608   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      46.181   3.838   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      46.181   2.298   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      47.514   4.608   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      48.848   3.838   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      50.182   4.608   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      50.182   6.148   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      51.515   3.838   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      52.849   4.608   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      54.183   3.838   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      54.183   2.298   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      55.516   4.608   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      56.850   3.838   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      58.184   4.608   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      58.184   6.148   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      59.517   3.838   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      59.517   2.298   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0      60.851   4.608   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0      62.185   3.838   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      63.518   4.608   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      64.852   3.838   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      66.186   4.608   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      66.186   6.148   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      67.519   3.838   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      68.853   4.608   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      70.187   3.838   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      71.521   4.608   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      71.521   6.148   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      72.854   3.838   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      72.854   2.298   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      74.188   4.608   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      74.958   3.274   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      73.418   5.942   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      75.522   5.378   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      76.855   4.608   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      78.189   5.378   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      78.959   4.044   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      77.419   6.712   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      79.523   6.148   0.000  0.00  0.00           O+0
HETATM   40  P   UNK     0      80.856   5.378   0.000  0.00  0.00           P+0
HETATM   41  O   UNK     0      80.086   4.044   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      81.626   6.712   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      82.190   4.608   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      83.524   5.378   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      84.857   4.608   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      86.264   5.234   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      87.295   4.090   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      88.826   4.251   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      89.596   5.584   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      91.103   5.264   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      91.264   3.733   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      92.509   2.828   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      92.348   1.296   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      90.942   0.670   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      89.696   1.575   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      89.857   3.106   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      93.916   3.454   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      86.525   2.756   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      87.151   1.349   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      85.018   3.076   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      83.874   2.046   0.000  0.00  0.00           O+0
HETATM   62  P   UNK     0      82.409   2.522   0.000  0.00  0.00           P+0
HETATM   63  O   UNK     0      82.885   3.986   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      81.933   1.057   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      80.945   2.998   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      51.515   2.298   0.000  0.00  0.00           C+0
HETATM   67  S   UNK     0      52.849   1.528   0.000  0.00  0.00           S+0
HETATM   68  C   UNK     0      52.849  -0.012   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      51.515  -0.782   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   66                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   60                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   58                                                  
CONECT   48   47   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   51   48                                                  
CONECT   57   52                                                            
CONECT   58   47   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   45   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64   65                                             
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   62                                                            
CONECT   66    8   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END

COMPND    HMDB0301625
HETATM    1  C1  UNL     1      -2.934  -2.200   0.863  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.264  -1.195  -0.193  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.659  -1.978  -1.446  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.423  -0.317   0.184  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.724   0.620  -0.781  1.00  0.00           O  
HETATM    6  P1  UNL     1      -6.021   1.598  -0.333  1.00  0.00           P  
HETATM    7  O2  UNL     1      -7.341   1.008  -0.726  1.00  0.00           O  
HETATM    8  O3  UNL     1      -5.857   3.085  -1.158  1.00  0.00           O  
HETATM    9  O4  UNL     1      -5.952   1.978   1.317  1.00  0.00           O  
HETATM   10  P2  UNL     1      -7.267   1.332   2.155  1.00  0.00           P  
HETATM   11  O5  UNL     1      -6.989  -0.050   2.679  1.00  0.00           O  
HETATM   12  O6  UNL     1      -7.589   2.371   3.463  1.00  0.00           O  
HETATM   13  O7  UNL     1      -8.665   1.350   1.178  1.00  0.00           O  
HETATM   14  C5  UNL     1      -9.731   0.743   1.839  1.00  0.00           C  
HETATM   15  C6  UNL     1     -10.922   0.811   0.895  1.00  0.00           C  
HETATM   16  O8  UNL     1     -10.680   0.161  -0.285  1.00  0.00           O  
HETATM   17  C7  UNL     1     -10.999  -1.165  -0.179  1.00  0.00           C  
HETATM   18  N1  UNL     1     -11.928  -1.512  -1.254  1.00  0.00           N  
HETATM   19  C8  UNL     1     -12.535  -2.690  -1.484  1.00  0.00           C  
HETATM   20  N2  UNL     1     -13.321  -2.601  -2.578  1.00  0.00           N  
HETATM   21  C9  UNL     1     -13.237  -1.354  -3.081  1.00  0.00           C  
HETATM   22  C10 UNL     1     -13.816  -0.728  -4.164  1.00  0.00           C  
HETATM   23  N3  UNL     1     -14.711  -1.438  -5.006  1.00  0.00           N  
HETATM   24  N4  UNL     1     -13.500   0.560  -4.377  1.00  0.00           N  
HETATM   25  C11 UNL     1     -12.639   1.206  -3.547  1.00  0.00           C  
HETATM   26  N5  UNL     1     -12.069   0.609  -2.490  1.00  0.00           N  
HETATM   27  C12 UNL     1     -12.358  -0.688  -2.235  1.00  0.00           C  
HETATM   28  C13 UNL     1     -11.702  -1.381   1.137  1.00  0.00           C  
HETATM   29  O9  UNL     1     -12.879  -2.107   0.937  1.00  0.00           O  
HETATM   30  C14 UNL     1     -12.098   0.054   1.474  1.00  0.00           C  
HETATM   31  O10 UNL     1     -13.219   0.416   0.751  1.00  0.00           O  
HETATM   32  P3  UNL     1     -14.448   1.024   1.736  1.00  0.00           P  
HETATM   33  O11 UNL     1     -14.204   0.691   3.186  1.00  0.00           O  
HETATM   34  O12 UNL     1     -14.512   2.712   1.486  1.00  0.00           O  
HETATM   35  O13 UNL     1     -15.912   0.388   1.188  1.00  0.00           O  
HETATM   36  C15 UNL     1      -2.053  -0.369  -0.540  1.00  0.00           C  
HETATM   37  O14 UNL     1      -1.021  -1.183  -1.016  1.00  0.00           O  
HETATM   38  C16 UNL     1      -1.576   0.447   0.590  1.00  0.00           C  
HETATM   39  O15 UNL     1      -2.358   1.241   1.170  1.00  0.00           O  
HETATM   40  N6  UNL     1      -0.238   0.374   1.062  1.00  0.00           N  
HETATM   41  C17 UNL     1       0.210   1.184   2.173  1.00  0.00           C  
HETATM   42  C18 UNL     1       1.667   0.958   2.488  1.00  0.00           C  
HETATM   43  C19 UNL     1       2.486   1.303   1.301  1.00  0.00           C  
HETATM   44  O16 UNL     1       1.902   1.561   0.223  1.00  0.00           O  
HETATM   45  N7  UNL     1       3.887   1.363   1.313  1.00  0.00           N  
HETATM   46  C20 UNL     1       4.719   1.694   0.189  1.00  0.00           C  
HETATM   47  C21 UNL     1       6.209   1.694   0.579  1.00  0.00           C  
HETATM   48  S1  UNL     1       6.709   0.084   1.154  1.00  0.00           S  
HETATM   49  C22 UNL     1       8.308  -0.037   1.855  1.00  0.00           C  
HETATM   50  O17 UNL     1       8.697  -1.186   2.167  1.00  0.00           O  
HETATM   51  C23 UNL     1       9.277   1.047   2.136  1.00  0.00           C  
HETATM   52  N8  UNL     1      10.411   0.581   2.886  1.00  0.00           N  
HETATM   53  C24 UNL     1       9.590   1.916   0.969  1.00  0.00           C  
HETATM   54  C25 UNL     1      10.170   1.280  -0.232  1.00  0.00           C  
HETATM   55  C26 UNL     1      11.485   0.654  -0.098  1.00  0.00           C  
HETATM   56  O18 UNL     1      12.108   0.744   0.986  1.00  0.00           O  
HETATM   57  N9  UNL     1      12.112  -0.070  -1.159  1.00  0.00           N  
HETATM   58  C27 UNL     1      13.424  -0.643  -0.900  1.00  0.00           C  
HETATM   59  C28 UNL     1      13.315  -2.135  -1.126  1.00  0.00           C  
HETATM   60  S2  UNL     1      14.855  -3.021  -0.827  1.00  0.00           S  
HETATM   61  C29 UNL     1      15.212  -2.941   0.947  1.00  0.00           C  
HETATM   62  O19 UNL     1      15.462  -1.643   1.317  1.00  0.00           O  
HETATM   63  C30 UNL     1      14.364   0.004  -1.867  1.00  0.00           C  
HETATM   64  O20 UNL     1      13.907   0.821  -2.711  1.00  0.00           O  
HETATM   65  N10 UNL     1      15.750  -0.255  -1.883  1.00  0.00           N  
HETATM   66  C31 UNL     1      16.596   0.404  -2.846  1.00  0.00           C  
HETATM   67  C32 UNL     1      17.997  -0.028  -2.637  1.00  0.00           C  
HETATM   68  O21 UNL     1      18.290  -0.838  -1.727  1.00  0.00           O  
HETATM   69  O22 UNL     1      18.999   0.463  -3.451  1.00  0.00           O  
HETATM   70  H1  UNL     1      -1.867  -2.488   0.810  1.00  0.00           H  
HETATM   71  H2  UNL     1      -3.515  -3.153   0.686  1.00  0.00           H  
HETATM   72  H3  UNL     1      -3.146  -1.836   1.889  1.00  0.00           H  
HETATM   73  H4  UNL     1      -4.341  -1.350  -2.031  1.00  0.00           H  
HETATM   74  H5  UNL     1      -4.180  -2.936  -1.156  1.00  0.00           H  
HETATM   75  H6  UNL     1      -2.777  -2.191  -2.079  1.00  0.00           H  
HETATM   76  H7  UNL     1      -5.342  -0.982   0.244  1.00  0.00           H  
HETATM   77  H8  UNL     1      -4.362   0.139   1.182  1.00  0.00           H  
HETATM   78  H9  UNL     1      -6.471   3.104  -1.925  1.00  0.00           H  
HETATM   79  H10 UNL     1      -7.483   1.907   4.332  1.00  0.00           H  
HETATM   80  H11 UNL     1      -9.460  -0.296   2.078  1.00  0.00           H  
HETATM   81  H12 UNL     1      -9.927   1.261   2.786  1.00  0.00           H  
HETATM   82  H13 UNL     1     -11.232   1.861   0.745  1.00  0.00           H  
HETATM   83  H14 UNL     1     -10.147  -1.861  -0.228  1.00  0.00           H  
HETATM   84  H15 UNL     1     -12.394  -3.565  -0.863  1.00  0.00           H  
HETATM   85  H16 UNL     1     -14.622  -1.403  -6.046  1.00  0.00           H  
HETATM   86  H17 UNL     1     -15.477  -2.010  -4.591  1.00  0.00           H  
HETATM   87  H18 UNL     1     -12.432   2.240  -3.781  1.00  0.00           H  
HETATM   88  H19 UNL     1     -11.061  -1.819   1.905  1.00  0.00           H  
HETATM   89  H20 UNL     1     -13.552  -1.581   0.469  1.00  0.00           H  
HETATM   90  H21 UNL     1     -12.208   0.220   2.560  1.00  0.00           H  
HETATM   91  H22 UNL     1     -14.222   2.876   0.535  1.00  0.00           H  
HETATM   92  H23 UNL     1     -15.880   0.442   0.190  1.00  0.00           H  
HETATM   93  H24 UNL     1      -2.365   0.274  -1.404  1.00  0.00           H  
HETATM   94  H25 UNL     1      -0.484  -0.687  -1.655  1.00  0.00           H  
HETATM   95  H26 UNL     1       0.411  -0.283   0.582  1.00  0.00           H  
HETATM   96  H27 UNL     1      -0.009   2.249   1.965  1.00  0.00           H  
HETATM   97  H28 UNL     1      -0.363   0.867   3.076  1.00  0.00           H  
HETATM   98  H29 UNL     1       1.846  -0.119   2.692  1.00  0.00           H  
HETATM   99  H30 UNL     1       1.909   1.600   3.360  1.00  0.00           H  
HETATM  100  H31 UNL     1       4.386   1.145   2.229  1.00  0.00           H  
HETATM  101  H32 UNL     1       4.420   2.648  -0.267  1.00  0.00           H  
HETATM  102  H33 UNL     1       4.544   0.895  -0.586  1.00  0.00           H  
HETATM  103  H34 UNL     1       6.379   2.523   1.291  1.00  0.00           H  
HETATM  104  H35 UNL     1       6.718   1.966  -0.389  1.00  0.00           H  
HETATM  105  H36 UNL     1       8.714   1.729   2.866  1.00  0.00           H  
HETATM  106  H37 UNL     1      10.506   1.050   3.802  1.00  0.00           H  
HETATM  107  H38 UNL     1      10.464  -0.439   3.002  1.00  0.00           H  
HETATM  108  H39 UNL     1      10.290   2.771   1.302  1.00  0.00           H  
HETATM  109  H40 UNL     1       8.681   2.474   0.678  1.00  0.00           H  
HETATM  110  H41 UNL     1      10.291   2.096  -1.005  1.00  0.00           H  
HETATM  111  H42 UNL     1       9.426   0.590  -0.720  1.00  0.00           H  
HETATM  112  H43 UNL     1      11.678  -0.195  -2.076  1.00  0.00           H  
HETATM  113  H44 UNL     1      13.766  -0.473   0.137  1.00  0.00           H  
HETATM  114  H45 UNL     1      12.539  -2.511  -0.429  1.00  0.00           H  
HETATM  115  H46 UNL     1      12.950  -2.373  -2.149  1.00  0.00           H  
HETATM  116  H47 UNL     1      14.321  -3.287   1.542  1.00  0.00           H  
HETATM  117  H48 UNL     1      16.031  -3.637   1.225  1.00  0.00           H  
HETATM  118  H49 UNL     1      16.422  -1.399   1.323  1.00  0.00           H  
HETATM  119  H50 UNL     1      16.172  -0.914  -1.209  1.00  0.00           H  
HETATM  120  H51 UNL     1      16.491   1.512  -2.803  1.00  0.00           H  
HETATM  121  H52 UNL     1      16.281   0.139  -3.901  1.00  0.00           H  
HETATM  122  H53 UNL     1      18.910   1.386  -3.830  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3    4   36
CONECT    3   73   74   75
CONECT    4    5   76   77
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   78
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   79
CONECT   13   14
CONECT   14   15   80   81
CONECT   15   16   30   82
CONECT   16   17
CONECT   17   18   28   83
CONECT   18   19   27
CONECT   19   20   20   84
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   85   86
CONECT   24   25   25
CONECT   25   26   87
CONECT   26   27   27
CONECT   28   29   30   88
CONECT   29   89
CONECT   30   31   90
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   91
CONECT   35   92
CONECT   36   37   38   93
CONECT   37   94
CONECT   38   39   39   40
CONECT   40   41   95
CONECT   41   42   96   97
CONECT   42   43   98   99
CONECT   43   44   44   45
CONECT   45   46  100
CONECT   46   47  101  102
CONECT   47   48  103  104
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   53  105
CONECT   52  106  107
CONECT   53   54  108  109
CONECT   54   55  110  111
CONECT   55   56   56   57
CONECT   57   58  112
CONECT   58   59   63  113
CONECT   59   60  114  115
CONECT   60   61
CONECT   61   62  116  117
CONECT   62  118
CONECT   63   64   64   65
CONECT   65   66  119
CONECT   66   67  120  121
CONECT   67   68   68   69
CONECT   69  122
END

HMDB0301625
     RDKit          3D
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl...
122124  0  0  0  0  0  0  0  0999 V2000
   -2.9345   -2.2004    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -1.1948   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591   -1.9776   -1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228   -0.3170    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241    0.6199   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0209    1.5984   -0.3327 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3405    1.0075   -0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    3.0847   -1.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9516    1.9778    1.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2667    1.3316    2.1548 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.9894   -0.0502    2.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5888    2.3711    3.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6653    1.3503    1.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7307    0.7432    1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9222    0.8114    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6804    0.1611   -0.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9991   -1.1654   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9277   -1.5124   -1.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5347   -2.6898   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3209   -2.6014   -2.5776 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2372   -1.3541   -3.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8163   -0.7281   -4.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7111   -1.4381   -5.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4997    0.5602   -4.3774 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6392    1.2062   -3.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2378    0.3742    1.0623 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    1.1840    2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.9583    2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    1.3035    1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    1.5610    0.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    1.3628    1.3134 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2774    1.0473    2.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5898    1.9157    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1704    1.2797   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4623   -1.6428    1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9068    0.8206   -2.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4709    3.1037   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4829    1.9066    4.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4601   -0.2963    2.0781 H   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
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulphanyl]ethyl]carbamoyl}butanoyl-CoA	Generator
2-[(2-{[4-amino-5-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-1-hydroxy-5-oxopentylidene]amino}-1-hydroxy-3-[(hydroxymethyl)sulfanyl]propylidene)amino]acetate	HMDB
2-[(2-{[4-amino-5-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-1-hydroxy-5-oxopentylidene]amino}-1-hydroxy-3-[(hydroxymethyl)sulphanyl]propylidene)amino]acetate	HMDB
2-[(2-{[4-amino-5-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-1-hydroxy-5-oxopentylidene]amino}-1-hydroxy-3-[(hydroxymethyl)sulphanyl]propylidene)amino]acetic acid	HMDB

Chemical Formula

C₃₂H₅₃N₁₀O₂₂P₃S₂

Average Molecular Weight

1086.87

Monoisotopic Molecular Weight

1086.199016729

IUPAC Name

2-[2-(4-amino-5-{[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-5-oxopentanamido)-3-[(hydroxymethyl)sulfanyl]propanamido]acetic acid

Traditional Name

{2-[4-amino-5-({2-[3-(3-{[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-5-oxopentanamido]-3-[(hydroxymethyl)sulfanyl]propanamido}acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C(N)CCC(=O)NC(CSCO)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C32H53N10O22P3S2/c1-32(2,25(49)29(51)36-6-5-19(44)35-7-8-69-31(52)16(33)3-4-20(45)41-17(11-68-15-43)28(50)37-9-21(46)47)12-61-67(58,59)64-66(56,57)60-10-18-24(63-65(53,54)55)23(48)30(62-18)42-14-40-22-26(34)38-13-39-27(22)42/h13-14,16-18,23-25,30,43,48-49H,3-12,15,33H2,1-2H3,(H,35,44)(H,36,51)(H,37,50)(H,41,45)(H,46,47)(H,56,57)(H,58,59)(H2,34,38,39)(H2,53,54,55)

InChI Key

BBNPXDGUXCQYQY-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 diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Alpha peptide
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
Alpha-amino acid or derivatives
6-aminopurine
Purine
Imidazopyrimidine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Amino acid
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary alcohol
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
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	0.18	ALOGPS
logP	-9.8	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	7.64	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	505.38 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	234.77 m³·mol⁻¹	ChemAxon
Polarizability	99.32 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]+	289.141	32859911
AllCCS	[M+H-H2O]+	290.228	32859911
AllCCS	[M+Na]+	287.772	32859911
AllCCS	[M+NH4]+	288.085	32859911
AllCCS	[M-H]-	274.59	32859911
AllCCS	[M+Na-2H]-	279.139	32859911
AllCCS	[M+HCOO]-	284.094	32859911
DeepCCS	[M+H]+	283.762	30932474
DeepCCS	[M-H]-	281.867	30932474
DeepCCS	[M-2H]-	315.739	30932474
DeepCCS	[M+Na]+	289.884	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA 10V, Positive-QTOF	splash10-000i-9300000000-ad2112d00d3a4b60526f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA 20V, Positive-QTOF	splash10-000i-4900000001-0c03744e1d81bb3c073b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA 40V, Positive-QTOF	splash10-001i-3000290000-3d71dfaf9edf078a9ad6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA 10V, Negative-QTOF	splash10-05fr-9000000002-ee5a1ba5246abdd9fc44	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA 20V, Negative-QTOF	splash10-01q9-9000000000-d91fc4d2fe6f576ccf59	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA 40V, Negative-QTOF	splash10-002r-9001200024-d21cebc34f57511ffb06	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

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155488761

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 (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA (HMDB0301625)

MOL for HMDB0301625 ((2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA)

3D MOL for HMDB0301625 ((2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA)

3D SDF for HMDB0301625 ((2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA)

3D-SDF for HMDB0301625 ((2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA)

PDB for HMDB0301625 ((2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA)

3D PDB for HMDB0301625 ((2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA)

SMILES for HMDB0301625 ((2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA)

INCHI for HMDB0301625 ((2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA)

Structure for HMDB0301625 ((2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA)

3D Structure for HMDB0301625 ((2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra