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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:04:45 UTC

Update Date

2021-10-01 18:58:49 UTC

HMDB ID

HMDB0247926

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acetyl CoA

Description

N-(2-{[2-(acetylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-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-dimethylbutanimidic acid belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Based on a literature review very few articles have been published on N-(2-{[2-(acetylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-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-dimethylbutanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetyl coa is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetyl CoA is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004171504032D          

 51 53  0  0  0  0            999 V2000
   16.9196    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3485    1.7217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0630    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7775    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4919    1.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9209    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6353    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3498    1.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0643    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0643    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7787    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7787    0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4932    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9057    1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0807    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2077    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9222    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6366    2.1342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0491    1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2241    2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3511    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0656    2.1342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.6531    1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4781    2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7800    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4945    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2090    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9627    2.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5147    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1022    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4378   -0.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2952    0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6821    0.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8975    0.6041    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.1524    1.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6426   -0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1129    0.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3352    1.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7477    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5546    2.0733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6409    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3083    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0620    1.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2221   -0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4684   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8010    0.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8872    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 21 22  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 42 51  1  0  0  0  0
 45 51  1  0  0  0  0
M  END

HMDB0247926
     RDKit          3D
Acetyl CoA
 89 91  0  0  0  0  0  0  0  0999 V2000
   10.2770    0.5295    2.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -0.8179    2.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4405   -1.6847    2.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0526   -1.2780    0.8580 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0430    0.0663    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2821    1.2270   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4525    1.0221   -1.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3289    0.2044   -1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9111   -0.4810   -0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969    0.1377   -2.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373   -0.8059   -2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5229   -0.3555   -1.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -1.1029   -1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024   -2.1685   -2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   -0.6556   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    0.5105    0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002   -0.5593   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    0.4512   -2.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253   -1.8914   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -0.0865    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    0.0127   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    0.5392    0.7349 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2711    0.3470    2.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    2.1973    0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -0.2437    0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078   -0.8974    2.1250 P   0  0  0  0  0  5  0  0  0  0  0  0
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   -1.9309   -2.5466    2.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5416    0.2441    1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128    0.3367    1.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6468   -1.1296    1.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7671   -1.4982   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2418   -1.4097   -1.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4515    1.2071    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3690   -1.4381    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 50 88  1  0
 51 89  1  0
M  END


  Mrv1533004171504032D          

 51 53  0  0  0  0            999 V2000
   16.9196    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3485    1.7217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0630    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7775    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4919    1.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9209    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6353    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3498    1.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0643    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0643    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7787    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7787    0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4932    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9057    1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0807    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2077    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9222    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6366    2.1342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0491    1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2241    2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3511    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0656    2.1342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.6531    1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4781    2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7800    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4945    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2090    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9627    2.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5147    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1022    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4378   -0.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2952    0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6821    0.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8975    0.6041    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.1524    1.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6426   -0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1129    0.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3352    1.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7477    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5546    2.0733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6409    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3083    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0620    1.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2221   -0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4684   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8010    0.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8872    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 26 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 33 42  1  0  0  0  0
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 46 47  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 42 51  1  0  0  0  0
 45 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247926

> <DATABASE_NAME>
hmdb

> <SMILES>
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=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)

> <INCHI_KEY>
ZSLZBFCDCINBPY-UHFFFAOYSA-N

> <FORMULA>
C23H38N7O17P3S

> <MOLECULAR_WEIGHT>
809.57

> <EXACT_MASS>
809.12577496

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
72.10830836151459

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({2-[({[({3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-5.924744421832589

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9035538370263239

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207476508908771

> <JCHEM_PKA_STRONGEST_BASIC>
4.945907435196925

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
172.20800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Acetyl-CoA

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247926
     RDKit          3D
Acetyl CoA
 89 91  0  0  0  0  0  0  0  0999 V2000
   10.2770    0.5295    2.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -0.8179    2.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4405   -1.6847    2.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0526   -1.2780    0.8580 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0430    0.0663    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2821    1.2270   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4525    1.0221   -1.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3289    0.2044   -1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9111   -0.4810   -0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969    0.1377   -2.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373   -0.8059   -2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5229   -0.3555   -1.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -1.1029   -1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024   -2.1685   -2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   -0.6556   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    0.5105    0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002   -0.5593   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    0.4512   -2.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253   -1.8914   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -0.0865    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    0.0127   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7204   -1.3036    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2418   -1.4097   -1.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8899    0.7662   -0.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9571    2.4077    0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2479    1.1588   -3.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2785   -0.1876   -3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7878   -1.8382   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913   -0.7774   -3.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3690   -1.4381    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48 51  1  0
 46 31  1  0
 43 34  1  0
 43 37  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 15 65  1  0
 16 66  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 24 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 33 80  1  0
 35 81  1  0
 39 82  1  0
 39 83  1  0
 41 84  1  0
 44 85  1  0
 45 86  1  0
 46 87  1  0
 50 88  1  0
 51 89  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      31.583   3.214   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.917   2.444   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      32.917   0.904   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0      34.251   3.214   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      35.584   2.444   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.918   3.214   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      38.252   2.444   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      39.585   3.214   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      39.585   4.754   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      40.919   2.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.253   3.214   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      43.586   2.444   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      44.920   3.214   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      44.920   4.754   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      46.254   2.444   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      46.254   0.904   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      47.587   3.214   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      48.357   1.880   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      46.817   4.547   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      48.921   3.984   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      50.255   3.214   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      51.588   3.984   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      52.358   2.650   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      50.818   5.317   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      52.922   4.754   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      54.256   3.984   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      53.486   2.650   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      55.026   5.317   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      55.589   3.214   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      56.923   3.984   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      58.257   3.214   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      59.664   3.840   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      60.694   2.696   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      59.924   1.362   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      60.550  -0.045   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      58.418   1.682   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      57.273   0.652   0.000  0.00  0.00           O+0
HETATM   38  P   UNK     0      55.809   1.128   0.000  0.00  0.00           P+0
HETATM   39  O   UNK     0      56.285   2.592   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      55.333  -0.337   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      54.344   1.604   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      62.226   2.857   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      62.996   4.190   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      64.502   3.870   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      64.663   2.339   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      65.909   1.433   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      67.316   2.060   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      65.748  -0.098   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      64.341  -0.725   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      63.095   0.181   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      63.256   1.712   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   33   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   42   45                                                  
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

COMPND    HMDB0247926
HETATM    1  C1  UNL     1      10.277   0.530   2.923  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.157  -0.818   2.336  1.00  0.00           C  
HETATM    3  O1  UNL     1       9.441  -1.685   2.831  1.00  0.00           O  
HETATM    4  S1  UNL     1      11.053  -1.278   0.858  1.00  0.00           S  
HETATM    5  C3  UNL     1      12.043   0.066   0.241  1.00  0.00           C  
HETATM    6  C4  UNL     1      11.282   1.227  -0.299  1.00  0.00           C  
HETATM    7  N1  UNL     1      10.452   1.022  -1.425  1.00  0.00           N  
HETATM    8  C5  UNL     1       9.329   0.204  -1.561  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.911  -0.481  -0.603  1.00  0.00           O  
HETATM   10  C6  UNL     1       8.597   0.138  -2.882  1.00  0.00           C  
HETATM   11  C7  UNL     1       7.437  -0.806  -2.761  1.00  0.00           C  
HETATM   12  N2  UNL     1       6.523  -0.355  -1.739  1.00  0.00           N  
HETATM   13  C8  UNL     1       5.354  -1.103  -1.458  1.00  0.00           C  
HETATM   14  O3  UNL     1       5.102  -2.168  -2.098  1.00  0.00           O  
HETATM   15  C9  UNL     1       4.409  -0.656  -0.417  1.00  0.00           C  
HETATM   16  O4  UNL     1       4.816   0.511   0.185  1.00  0.00           O  
HETATM   17  C10 UNL     1       3.000  -0.559  -0.971  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.051   0.451  -2.107  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.525  -1.891  -1.490  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.025  -0.086   0.060  1.00  0.00           C  
HETATM   21  O5  UNL     1       0.738   0.013  -0.408  1.00  0.00           O  
HETATM   22  P1  UNL     1      -0.358   0.539   0.735  1.00  0.00           P  
HETATM   23  O6  UNL     1       0.271   0.347   2.107  1.00  0.00           O  
HETATM   24  O7  UNL     1      -0.616   2.197   0.549  1.00  0.00           O  
HETATM   25  O8  UNL     1      -1.850  -0.244   0.635  1.00  0.00           O  
HETATM   26  P2  UNL     1      -2.308  -0.897   2.125  1.00  0.00           P  
HETATM   27  O9  UNL     1      -1.467  -0.279   3.245  1.00  0.00           O  
HETATM   28  O10 UNL     1      -1.931  -2.547   2.110  1.00  0.00           O  
HETATM   29  O11 UNL     1      -3.938  -0.725   2.441  1.00  0.00           O  
HETATM   30  C14 UNL     1      -4.542   0.244   1.642  1.00  0.00           C  
HETATM   31  C15 UNL     1      -6.013   0.337   1.993  1.00  0.00           C  
HETATM   32  O12 UNL     1      -6.631  -0.864   1.782  1.00  0.00           O  
HETATM   33  C16 UNL     1      -7.141  -0.943   0.518  1.00  0.00           C  
HETATM   34  N3  UNL     1      -8.581  -1.054   0.584  1.00  0.00           N  
HETATM   35  C17 UNL     1      -9.349  -0.978   1.685  1.00  0.00           C  
HETATM   36  N4  UNL     1     -10.647  -1.130   1.334  1.00  0.00           N  
HETATM   37  C18 UNL     1     -10.720  -1.304   0.013  1.00  0.00           C  
HETATM   38  C19 UNL     1     -11.767  -1.498  -0.835  1.00  0.00           C  
HETATM   39  N5  UNL     1     -13.116  -1.549  -0.353  1.00  0.00           N  
HETATM   40  N6  UNL     1     -11.542  -1.650  -2.172  1.00  0.00           N  
HETATM   41  C20 UNL     1     -10.263  -1.601  -2.620  1.00  0.00           C  
HETATM   42  N7  UNL     1      -9.242  -1.410  -1.783  1.00  0.00           N  
HETATM   43  C21 UNL     1      -9.434  -1.258  -0.465  1.00  0.00           C  
HETATM   44  C22 UNL     1      -6.833   0.362  -0.191  1.00  0.00           C  
HETATM   45  O13 UNL     1      -7.890   0.766  -0.997  1.00  0.00           O  
HETATM   46  C23 UNL     1      -6.688   1.280   1.022  1.00  0.00           C  
HETATM   47  O14 UNL     1      -5.957   2.408   0.744  1.00  0.00           O  
HETATM   48  P3  UNL     1      -6.942   3.761   1.101  1.00  0.00           P  
HETATM   49  O15 UNL     1      -6.237   5.049   0.821  1.00  0.00           O  
HETATM   50  O16 UNL     1      -8.346   3.574   0.166  1.00  0.00           O  
HETATM   51  O17 UNL     1      -7.398   3.606   2.728  1.00  0.00           O  
HETATM   52  H1  UNL     1       9.451   1.207   2.576  1.00  0.00           H  
HETATM   53  H2  UNL     1      11.274   0.975   2.765  1.00  0.00           H  
HETATM   54  H3  UNL     1      10.162   0.397   4.039  1.00  0.00           H  
HETATM   55  H4  UNL     1      12.764   0.428   1.042  1.00  0.00           H  
HETATM   56  H5  UNL     1      12.719  -0.289  -0.596  1.00  0.00           H  
HETATM   57  H6  UNL     1      10.652   1.640   0.547  1.00  0.00           H  
HETATM   58  H7  UNL     1      12.066   2.018  -0.549  1.00  0.00           H  
HETATM   59  H8  UNL     1      10.724   1.575  -2.309  1.00  0.00           H  
HETATM   60  H9  UNL     1       8.248   1.159  -3.127  1.00  0.00           H  
HETATM   61  H10 UNL     1       9.279  -0.188  -3.675  1.00  0.00           H  
HETATM   62  H11 UNL     1       7.788  -1.838  -2.569  1.00  0.00           H  
HETATM   63  H12 UNL     1       6.891  -0.777  -3.748  1.00  0.00           H  
HETATM   64  H13 UNL     1       6.724   0.511  -1.215  1.00  0.00           H  
HETATM   65  H14 UNL     1       4.369  -1.438   0.382  1.00  0.00           H  
HETATM   66  H15 UNL     1       4.895   1.275  -0.415  1.00  0.00           H  
HETATM   67  H16 UNL     1       3.944   0.162  -2.727  1.00  0.00           H  
HETATM   68  H17 UNL     1       3.161   1.482  -1.745  1.00  0.00           H  
HETATM   69  H18 UNL     1       2.164   0.367  -2.750  1.00  0.00           H  
HETATM   70  H19 UNL     1       1.421  -1.998  -1.451  1.00  0.00           H  
HETATM   71  H20 UNL     1       2.946  -2.748  -0.922  1.00  0.00           H  
HETATM   72  H21 UNL     1       2.803  -1.984  -2.580  1.00  0.00           H  
HETATM   73  H22 UNL     1       2.037  -0.781   0.925  1.00  0.00           H  
HETATM   74  H23 UNL     1       2.343   0.931   0.395  1.00  0.00           H  
HETATM   75  H24 UNL     1      -0.658   2.469  -0.392  1.00  0.00           H  
HETATM   76  H25 UNL     1      -1.687  -2.884   3.024  1.00  0.00           H  
HETATM   77  H26 UNL     1      -4.481  -0.135   0.601  1.00  0.00           H  
HETATM   78  H27 UNL     1      -4.046   1.217   1.705  1.00  0.00           H  
HETATM   79  H28 UNL     1      -6.159   0.667   3.046  1.00  0.00           H  
HETATM   80  H29 UNL     1      -6.679  -1.812   0.003  1.00  0.00           H  
HETATM   81  H30 UNL     1      -9.002  -0.820   2.694  1.00  0.00           H  
HETATM   82  H31 UNL     1     -13.562  -0.775   0.170  1.00  0.00           H  
HETATM   83  H32 UNL     1     -13.652  -2.420  -0.553  1.00  0.00           H  
HETATM   84  H33 UNL     1     -10.079  -1.721  -3.688  1.00  0.00           H  
HETATM   85  H34 UNL     1      -5.910   0.348  -0.768  1.00  0.00           H  
HETATM   86  H35 UNL     1      -7.556   1.236  -1.821  1.00  0.00           H  
HETATM   87  H36 UNL     1      -7.721   1.521   1.410  1.00  0.00           H  
HETATM   88  H37 UNL     1      -8.535   4.345  -0.401  1.00  0.00           H  
HETATM   89  H38 UNL     1      -8.145   2.955   2.802  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8   59
CONECT    8    9    9   10
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   64
CONECT   13   14   14   15
CONECT   15   16   17   65
CONECT   16   66
CONECT   17   18   19   20
CONECT   18   67   68   69
CONECT   19   70   71   72
CONECT   20   21   73   74
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   75
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   76
CONECT   29   30
CONECT   30   31   77   78
CONECT   31   32   46   79
CONECT   32   33
CONECT   33   34   44   80
CONECT   34   35   43
CONECT   35   36   36   81
CONECT   36   37
CONECT   37   38   38   43
CONECT   38   39   40
CONECT   39   82   83
CONECT   40   41   41
CONECT   41   42   84
CONECT   42   43   43
CONECT   44   45   46   85
CONECT   45   86
CONECT   46   47   87
CONECT   47   48
CONECT   48   49   49   50   51
CONECT   50   88
CONECT   51   89
END

HMDB0247926
     RDKit          3D
Acetyl CoA
 89 91  0  0  0  0  0  0  0  0999 V2000
   10.2770    0.5295    2.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -0.8179    2.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4405   -1.6847    2.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0526   -1.2780    0.8580 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0430    0.0663    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2821    1.2270   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4525    1.0221   -1.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3289    0.2044   -1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9111   -0.4810   -0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969    0.1377   -2.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373   -0.8059   -2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5229   -0.3555   -1.7393 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -1.1029   -1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024   -2.1685   -2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   -0.6556   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    0.5105    0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002   -0.5593   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    0.4512   -2.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253   -1.8914   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -0.0865    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    0.0127   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    0.5392    0.7349 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2711    0.3470    2.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    2.1973    0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -0.2437    0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078   -0.8974    2.1250 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4668   -0.2790    3.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -2.5466    2.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381   -0.7251    2.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416    0.2441    1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128    0.3367    1.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6306   -0.8636    1.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1411   -0.9432    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5815   -1.0541    0.5838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3491   -0.9775    1.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6468   -1.1296    1.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7204   -1.3036    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7671   -1.4982   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1163   -1.5489   -0.3529 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5417   -1.6498   -2.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2630   -1.6009   -2.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2418   -1.4097   -1.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4342   -1.2580   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8332    0.3618   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8899    0.7662   -0.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877    1.2801    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9571    2.4077    0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9415    3.7606    1.1006 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.2374    5.0488    0.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3458    3.5741    0.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3977    3.6058    2.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4515    1.2071    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2736    0.9753    2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1616    0.3970    4.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7643    0.4285    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7187   -0.2888   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6524    1.6405    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0664    2.0175   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7239    1.5749   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2479    1.1588   -3.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2785   -0.1876   -3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7878   -1.8382   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913   -0.7774   -3.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7237    0.5109   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690   -1.4381    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955    1.2752   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    0.1620   -2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607    1.4816   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636    0.3670   -2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -1.9979   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -2.7480   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -1.9836   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -0.7808    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.9309    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577    2.4687   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866   -2.8842    3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4811   -0.1345    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465    1.2167    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1594    0.6673    3.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6791   -1.8116    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0019   -0.8205    2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5620   -0.7751    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6522   -2.4198   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0788   -1.7212   -3.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100    0.3484   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5557    1.2359   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7209    1.5212    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5354    4.3446   -0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1447    2.9550    2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
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 20 21  1  0
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 51 89  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-(2-{[2-(acetylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-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-dimethylbutanimidate	Generator
N-(2-{[2-(acetylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-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-dimethylbutanimidate	Generator
N-(2-{[2-(acetylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-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-dimethylbutanimidic acid	Generator
Acetyl CoA	MeSH
Acetyl coenzyme A	MeSH
Acetyl-CoA	MeSH
CoA, Acetyl	MeSH
coenzyme A, Acetyl	MeSH

Chemical Formula

C₂₃H₃₈N₇O₁₇P₃S

Average Molecular Weight

809.57

Monoisotopic Molecular Weight

809.12577496

IUPAC Name

({2-[({[({3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl}oxy)phosphonic acid

Traditional Name

Acetyl-CoA

CAS Registry Number

Not Available

SMILES

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=C(N)N=CN=C12

InChI Identifier

InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)

InChI Key

ZSLZBFCDCINBPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.58	ALOGPS
logP	-5.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.95	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	20	ChemAxon
Refractivity	172.21 m³·mol⁻¹	ChemAxon
Polarizability	72.11 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
DeepCCS	[M-2H]-	239.901	30932474
DeepCCS	[M+Na]+	214.047	30932474
AllCCS	[M+H]+	250.0	32859911
AllCCS	[M+H-H2O]+	250.2	32859911
AllCCS	[M+NH4]+	249.7	32859911
AllCCS	[M+Na]+	249.7	32859911
AllCCS	[M-H]-	248.2	32859911
AllCCS	[M+Na-2H]-	251.9	32859911
AllCCS	[M+HCOO]-	256.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetyl CoA	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=C(N)N=CN=C12	5723.3	Standard polar	33892256
Acetyl CoA	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=C(N)N=CN=C12	4391.7	Standard non polar	33892256
Acetyl CoA	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=C(N)N=CN=C12	6269.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyl CoA GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyl CoA GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyl CoA GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyl CoA GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyl CoA GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyl CoA GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyl CoA GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyl CoA GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl CoA 10V, Positive-QTOF	splash10-000i-1901000300-69fad53666f15e187f05	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl CoA 20V, Positive-QTOF	splash10-000i-0902000000-d436283f579b6982d240	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl CoA 40V, Positive-QTOF	splash10-000i-2901000000-decf39fc6b1c9b299e8f	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl CoA 10V, Negative-QTOF	splash10-0arr-6820231930-ceca97b12f5a58ee00b6	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl CoA 20V, Negative-QTOF	splash10-003r-3910100000-56593c97604596fc1679	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl CoA 40V, Negative-QTOF	splash10-057i-5900000000-6275d77091a3ebc78e16	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl CoA 10V, Negative-QTOF	splash10-0a4i-0000000090-fd17a06b039262f96463	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl CoA 20V, Negative-QTOF	splash10-05vx-9100203430-e6414a1011468738d6cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl CoA 40V, Negative-QTOF	splash10-00b9-9102402200-249a62194f9df8dca37d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl CoA 10V, Positive-QTOF	splash10-03di-0000000090-1ac255da65f97526f64e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl CoA 20V, Positive-QTOF	splash10-03di-1202106980-ae50a942e47093a62212	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl CoA 40V, Positive-QTOF	splash10-0udi-0109000000-9dabce26c2bcc6f5b14f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

176

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

181

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details

1. Choline O-acetyltransferase

General function:: Involved in acyltransferase activity
Specific function:: Catalyzes the reversible synthesis of acetylcholine (ACh) from acetyl CoA and choline at cholinergic synapses.
Gene Name:: CHAT
Uniprot ID:: P28329
Molecular weight:: 70425.285

Enzyme Details

2. Choline O-acetyltransferase

General function:: Not Available
Specific function:: Catalyzes the reversible synthesis of acetylcholine (ACh) from acetyl CoA and choline at cholinergic synapses.
Gene Name:: CHAT
Uniprot ID:: P13222
Molecular weight:: 71729.95

Showing metabocard for Acetyl CoA (HMDB0247926)

MOL for HMDB0247926 (Acetyl CoA)

3D MOL for HMDB0247926 (Acetyl CoA)

3D SDF for HMDB0247926 (Acetyl CoA)

3D-SDF for HMDB0247926 (Acetyl CoA)

PDB for HMDB0247926 (Acetyl CoA)

3D PDB for HMDB0247926 (Acetyl CoA)

SMILES for HMDB0247926 (Acetyl CoA)

INCHI for HMDB0247926 (Acetyl CoA)

Structure for HMDB0247926 (Acetyl CoA)

3D Structure for HMDB0247926 (Acetyl CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes