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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:31:32 UTC

Update Date

2021-09-26 22:59:38 UTC

HMDB ID

HMDB0249041

Secondary Accession Numbers

None

Metabolite Identification

Common Name

benzoyl-coenzyme A

Description

benzoyl-coenzyme A, also known as benzoyl-CoA, 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 a significant number of articles have been published on benzoyl-coenzyme A. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzoyl-coenzyme a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically benzoyl-coenzyme A 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

  Mrv1652309112105312D          

 56 59  0  0  0  0            999 V2000
   -8.7643   -8.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1768   -7.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5893   -6.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8913   -7.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6058   -7.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3202   -7.9457    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9077   -8.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7327   -7.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0347   -8.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7492   -7.9457    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1617   -8.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3367   -7.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4637   -7.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1781   -7.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8926   -7.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6463   -7.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1983   -7.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7858   -6.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9788   -6.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1214   -5.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7089   -5.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2609   -4.4600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0146   -4.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9283   -5.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5958   -6.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3495   -5.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4357   -4.9449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7683   -4.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8545   -3.6395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0188   -7.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8178   -8.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6024   -8.9307    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8574   -8.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3475   -9.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3870   -9.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4624   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7479   -7.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7479   -8.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0334   -7.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3190   -7.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900   -7.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900   -8.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755   -7.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611   -7.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -7.5332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177   -6.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032   -7.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258   -7.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258   -8.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113   -8.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032   -8.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4624   -6.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  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
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 30  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 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  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  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
 50 55  1  0  0  0  0
 36 56  1  0  0  0  0
M  END

HMDB0249041
     RDKit          3D
benzoyl-coenzyme A
 96 99  0  0  0  0  0  0  0  0999 V2000
    2.4496    1.1403    1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    0.8984    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -0.4399    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    1.9992    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    1.9526   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    3.2598   -0.1679 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7215    4.5447   -0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338    3.1704   -1.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    3.1255    1.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269    3.4072    1.2009 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3141    4.0589   -0.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349    4.5074    2.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8230    1.9805    1.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593    1.4290    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423    0.1770    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1196    0.3667    1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7132   -0.9159    0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0987   -0.8880    1.4134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6078   -1.3977    2.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9093   -1.1804    2.5991 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2872   -0.5176    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5164   -0.0574    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6953   -0.2403    1.8143 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5620    0.5840   -0.1319 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4317    0.7646   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2623    0.3109   -0.4286 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1269   -0.3399    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5286   -1.3586   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9612   -2.6496   -0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964   -0.3830   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1210    0.6554   -1.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5667    0.9106   -3.1858 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6888   -0.2208   -3.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8778    1.0193   -4.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7379    2.3947   -3.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    0.7376   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    0.5116   -1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775   -0.4804   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326   -0.4315    0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -1.5993   -1.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -2.8471   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956   -3.1160   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555   -2.7140   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920   -2.1180    0.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -3.0369   -1.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7592   -2.6700   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300   -3.1255   -1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4226   -2.5410   -0.3446 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5392   -0.7688   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8015   -0.1384   -1.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4742   -0.0176    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2566   -0.6578    1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1686    0.0417    2.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2888    1.3966    1.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5087    2.0668    1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6234    1.3523    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    1.6705    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    0.1672    2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    1.7625    2.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -0.3513    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -1.0903    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971   -0.8399    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    1.9907    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    3.0033    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    2.3669   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684    4.0332    3.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923    1.0964   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143    2.1514   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323   -0.5629    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1593   -1.5472    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9889   -1.9096    3.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0806   -1.1518    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2210    0.6167    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4771    1.2759   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4513   -1.3560   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686   -3.2264    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7122   -0.8900   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3959    1.8555   -4.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3690    3.1205   -3.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359    1.5896   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    1.3561   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -1.4504   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -3.3904   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351   -3.5087   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227   -4.2584   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653   -2.7473   -2.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5989   -3.5375   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8517   -1.5555   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847   -3.0854    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1234   -2.7293   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0926   -4.2380   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1595   -1.7252    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664   -0.4965    2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9709    1.9786    2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6238    3.1314    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029    1.8483   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 30 15  1  0
 56 51  1  0
 27 18  1  0
 27 21  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  8 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 17 70  1  0
 19 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 40 82  1  0
 41 83  1  0
 41 84  1  0
 42 85  1  0
 42 86  1  0
 45 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 52 92  1  0
 53 93  1  0
 54 94  1  0
 55 95  1  0
 56 96  1  0
M  END

  Mrv1652309112105312D          

 56 59  0  0  0  0            999 V2000
   -8.7643   -8.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1768   -7.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5893   -6.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8913   -7.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6058   -7.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3202   -7.9457    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9077   -8.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7327   -7.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0347   -8.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7492   -7.9457    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1617   -8.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3367   -7.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4637   -7.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1781   -7.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8926   -7.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6463   -7.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1983   -7.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7858   -6.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9788   -6.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1214   -5.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7089   -5.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2609   -4.4600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0146   -4.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9283   -5.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5958   -6.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3495   -5.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4357   -4.9449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7683   -4.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8545   -3.6395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0188   -7.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8178   -8.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6024   -8.9307    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8574   -8.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3475   -9.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3870   -9.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4624   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7479   -7.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7479   -8.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0334   -7.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3190   -7.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900   -7.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900   -8.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755   -7.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611   -7.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -7.5332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177   -6.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032   -7.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258   -7.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258   -8.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113   -8.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032   -8.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4624   -6.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  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
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 30  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 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  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  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
 50 55  1  0  0  0  0
 36 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249041

> <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)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)

> <INCHI_KEY>
VEVJTUNLALKRNO-UHFFFAOYSA-N

> <FORMULA>
C28H40N7O17P3S

> <MOLECULAR_WEIGHT>
871.64

> <EXACT_MASS>
871.141425024

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
78.89322859006276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-3.8274446748146262

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398175

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
192.87849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(benzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249041
     RDKit          3D
benzoyl-coenzyme A
 96 99  0  0  0  0  0  0  0  0999 V2000
    2.4496    1.1403    1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    0.8984    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -0.4399    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    1.9992    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    1.9526   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    3.2598   -0.1679 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7215    4.5447   -0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338    3.1704   -1.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    3.1255    1.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269    3.4072    1.2009 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3141    4.0589   -0.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349    4.5074    2.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8230    1.9805    1.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593    1.4290    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423    0.1770    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1196    0.3667    1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7132   -0.9159    0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0987   -0.8880    1.4134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6078   -1.3977    2.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9093   -1.1804    2.5991 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2872   -0.5176    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5164   -0.0574    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6953   -0.2403    1.8143 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5620    0.5840   -0.1319 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4317    0.7646   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2623    0.3109   -0.4286 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1269   -0.3399    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5286   -1.3586   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9612   -2.6496   -0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964   -0.3830   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1210    0.6554   -1.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5667    0.9106   -3.1858 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6888   -0.2208   -3.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8778    1.0193   -4.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7379    2.3947   -3.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    0.7376   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    0.5116   -1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775   -0.4804   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326   -0.4315    0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -1.5993   -1.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -2.8471   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956   -3.1160   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555   -2.7140   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920   -2.1180    0.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -3.0369   -1.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7592   -2.6700   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300   -3.1255   -1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4226   -2.5410   -0.3446 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5392   -0.7688   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8015   -0.1384   -1.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4742   -0.0176    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2566   -0.6578    1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1686    0.0417    2.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2888    1.3966    1.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5087    2.0668    1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6234    1.3523    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    1.6705    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    0.1672    2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    1.7625    2.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -0.3513    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -1.0903    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971   -0.8399    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    1.9907    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    3.0033    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    2.3669   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684    4.0332    3.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923    1.0964   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143    2.1514   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323   -0.5629    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1593   -1.5472    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9889   -1.9096    3.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0806   -1.1518    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2210    0.6167    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4771    1.2759   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4513   -1.3560   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686   -3.2264    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7122   -0.8900   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3959    1.8555   -4.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3690    3.1205   -3.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359    1.5896   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    1.3561   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -1.4504   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -3.3904   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351   -3.5087   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227   -4.2584   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653   -2.7473   -2.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5989   -3.5375   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8517   -1.5555   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847   -3.0854    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1234   -2.7293   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0926   -4.2380   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1595   -1.7252    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664   -0.4965    2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9709    1.9786    2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6238    3.1314    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029    1.8483   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
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 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
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 30 15  1  0
 56 51  1  0
 27 18  1  0
 27 21  1  0
  1 57  1  0
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  1 59  1  0
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 46 88  1  0
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 47 90  1  0
 47 91  1  0
 52 92  1  0
 53 93  1  0
 54 94  1  0
 55 95  1  0
 56 96  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -16.360 -15.396   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.130 -14.062   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.900 -12.728   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.464 -14.832   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -19.797 -14.062   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0     -21.131 -14.832   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0     -20.361 -16.166   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -21.901 -13.498   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0     -22.465 -15.602   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0     -23.798 -14.832   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0     -24.568 -16.166   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0     -23.028 -13.498   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0     -25.132 -14.062   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -26.466 -14.832   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -27.800 -14.062   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -29.206 -14.688   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -30.237 -13.544   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -29.467 -12.210   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -27.960 -12.530   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0     -30.093 -10.803   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0     -29.323  -9.470   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0     -30.354  -8.325   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0     -31.761  -8.952   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -31.600 -10.483   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0     -32.845 -11.388   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0     -34.252 -10.762   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0     -34.413  -9.230   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0     -33.167  -8.325   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0     -33.328  -6.794   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0     -31.768 -13.705   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -29.527 -16.195   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0     -30.991 -16.671   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0     -31.467 -15.206   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -30.515 -18.135   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -32.456 -17.146   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -15.796 -13.292   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.463 -14.062   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -14.463 -15.602   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0     -13.129 -13.292   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0     -11.795 -14.062   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.462 -13.292   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.128 -14.062   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.128 -15.602   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      -7.794 -13.292   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -6.461 -14.062   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.127 -13.292   0.000  0.00  0.00           C+0
HETATM   47  S   UNK     0      -3.793 -14.062   0.000  0.00  0.00           S+0
HETATM   48  C   UNK     0      -2.460 -13.292   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.460 -11.752   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.126 -14.062   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.208 -13.292   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.541 -14.062   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.541 -15.602   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.208 -16.372   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.126 -15.602   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -15.796 -11.752   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   36                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   31                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   15                                                       
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   20   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   17                                                            
CONECT   31   16   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36    2   37   56                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   50                                                       
CONECT   56   36                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

COMPND    HMDB0249041
HETATM    1  C1  UNL     1       2.450   1.140   1.960  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.526   0.898   0.771  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.812  -0.440   0.995  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.542   1.999   0.744  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.395   1.953  -0.278  1.00  0.00           O  
HETATM    6  P1  UNL     1      -1.474   3.260  -0.168  1.00  0.00           P  
HETATM    7  O2  UNL     1      -0.722   4.545  -0.275  1.00  0.00           O  
HETATM    8  O3  UNL     1      -2.634   3.170  -1.387  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.280   3.126   1.322  1.00  0.00           O  
HETATM   10  P2  UNL     1      -3.927   3.407   1.201  1.00  0.00           P  
HETATM   11  O5  UNL     1      -4.314   4.059  -0.099  1.00  0.00           O  
HETATM   12  O6  UNL     1      -4.335   4.507   2.436  1.00  0.00           O  
HETATM   13  O7  UNL     1      -4.823   1.980   1.345  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.159   1.429   0.114  1.00  0.00           C  
HETATM   15  C6  UNL     1      -5.942   0.177   0.350  1.00  0.00           C  
HETATM   16  O8  UNL     1      -7.120   0.367   1.062  1.00  0.00           O  
HETATM   17  C7  UNL     1      -7.713  -0.916   0.984  1.00  0.00           C  
HETATM   18  N1  UNL     1      -9.099  -0.888   1.413  1.00  0.00           N  
HETATM   19  C8  UNL     1      -9.608  -1.398   2.550  1.00  0.00           C  
HETATM   20  N2  UNL     1     -10.909  -1.180   2.599  1.00  0.00           N  
HETATM   21  C9  UNL     1     -11.287  -0.518   1.487  1.00  0.00           C  
HETATM   22  C10 UNL     1     -12.516  -0.057   1.056  1.00  0.00           C  
HETATM   23  N3  UNL     1     -13.695  -0.240   1.814  1.00  0.00           N  
HETATM   24  N4  UNL     1     -12.562   0.584  -0.132  1.00  0.00           N  
HETATM   25  C11 UNL     1     -11.432   0.765  -0.869  1.00  0.00           C  
HETATM   26  N5  UNL     1     -10.262   0.311  -0.429  1.00  0.00           N  
HETATM   27  C12 UNL     1     -10.127  -0.340   0.745  1.00  0.00           C  
HETATM   28  C13 UNL     1      -7.529  -1.359  -0.439  1.00  0.00           C  
HETATM   29  O9  UNL     1      -6.961  -2.650  -0.428  1.00  0.00           O  
HETATM   30  C14 UNL     1      -6.496  -0.383  -0.968  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.121   0.655  -1.627  1.00  0.00           O  
HETATM   32  P3  UNL     1      -6.567   0.911  -3.186  1.00  0.00           P  
HETATM   33  O11 UNL     1      -5.689  -0.221  -3.665  1.00  0.00           O  
HETATM   34  O12 UNL     1      -7.878   1.019  -4.249  1.00  0.00           O  
HETATM   35  O13 UNL     1      -5.738   2.395  -3.253  1.00  0.00           O  
HETATM   36  C15 UNL     1       2.364   0.738  -0.478  1.00  0.00           C  
HETATM   37  O14 UNL     1       1.617   0.512  -1.600  1.00  0.00           O  
HETATM   38  C16 UNL     1       3.277  -0.480  -0.285  1.00  0.00           C  
HETATM   39  O15 UNL     1       4.133  -0.431   0.615  1.00  0.00           O  
HETATM   40  N6  UNL     1       3.121  -1.599  -1.110  1.00  0.00           N  
HETATM   41  C17 UNL     1       3.729  -2.847  -1.237  1.00  0.00           C  
HETATM   42  C18 UNL     1       5.096  -3.116  -1.626  1.00  0.00           C  
HETATM   43  C19 UNL     1       6.256  -2.714  -0.853  1.00  0.00           C  
HETATM   44  O16 UNL     1       6.292  -2.118   0.232  1.00  0.00           O  
HETATM   45  N7  UNL     1       7.572  -3.037  -1.389  1.00  0.00           N  
HETATM   46  C20 UNL     1       8.759  -2.670  -0.692  1.00  0.00           C  
HETATM   47  C21 UNL     1      10.030  -3.126  -1.371  1.00  0.00           C  
HETATM   48  S1  UNL     1      11.423  -2.541  -0.345  1.00  0.00           S  
HETATM   49  C22 UNL     1      11.539  -0.769  -0.436  1.00  0.00           C  
HETATM   50  O17 UNL     1      10.801  -0.138  -1.228  1.00  0.00           O  
HETATM   51  C23 UNL     1      12.474  -0.018   0.383  1.00  0.00           C  
HETATM   52  C24 UNL     1      13.257  -0.658   1.326  1.00  0.00           C  
HETATM   53  C25 UNL     1      14.169   0.042   2.117  1.00  0.00           C  
HETATM   54  C26 UNL     1      14.289   1.397   1.952  1.00  0.00           C  
HETATM   55  C27 UNL     1      13.509   2.067   1.004  1.00  0.00           C  
HETATM   56  C28 UNL     1      12.623   1.352   0.243  1.00  0.00           C  
HETATM   57  H1  UNL     1       3.341   1.670   1.574  1.00  0.00           H  
HETATM   58  H2  UNL     1       2.767   0.167   2.385  1.00  0.00           H  
HETATM   59  H3  UNL     1       1.912   1.762   2.723  1.00  0.00           H  
HETATM   60  H4  UNL     1      -0.056  -0.351   1.651  1.00  0.00           H  
HETATM   61  H5  UNL     1       1.545  -1.090   1.513  1.00  0.00           H  
HETATM   62  H6  UNL     1       0.497  -0.840   0.032  1.00  0.00           H  
HETATM   63  H7  UNL     1      -0.035   1.991   1.711  1.00  0.00           H  
HETATM   64  H8  UNL     1       1.031   3.003   0.717  1.00  0.00           H  
HETATM   65  H9  UNL     1      -2.439   2.367  -1.951  1.00  0.00           H  
HETATM   66  H10 UNL     1      -4.268   4.033   3.303  1.00  0.00           H  
HETATM   67  H11 UNL     1      -4.192   1.096  -0.371  1.00  0.00           H  
HETATM   68  H12 UNL     1      -5.714   2.151  -0.515  1.00  0.00           H  
HETATM   69  H13 UNL     1      -5.332  -0.563   0.894  1.00  0.00           H  
HETATM   70  H14 UNL     1      -7.159  -1.547   1.712  1.00  0.00           H  
HETATM   71  H15 UNL     1      -8.989  -1.910   3.294  1.00  0.00           H  
HETATM   72  H16 UNL     1     -14.081  -1.152   2.100  1.00  0.00           H  
HETATM   73  H17 UNL     1     -14.221   0.617   2.110  1.00  0.00           H  
HETATM   74  H18 UNL     1     -11.477   1.276  -1.812  1.00  0.00           H  
HETATM   75  H19 UNL     1      -8.451  -1.356  -1.034  1.00  0.00           H  
HETATM   76  H20 UNL     1      -7.369  -3.226   0.271  1.00  0.00           H  
HETATM   77  H21 UNL     1      -5.712  -0.890  -1.558  1.00  0.00           H  
HETATM   78  H22 UNL     1      -8.396   1.855  -4.134  1.00  0.00           H  
HETATM   79  H23 UNL     1      -6.369   3.121  -3.067  1.00  0.00           H  
HETATM   80  H24 UNL     1       3.036   1.590  -0.633  1.00  0.00           H  
HETATM   81  H25 UNL     1       1.414   1.356  -2.037  1.00  0.00           H  
HETATM   82  H26 UNL     1       2.304  -1.450  -1.860  1.00  0.00           H  
HETATM   83  H27 UNL     1       3.572  -3.390  -0.222  1.00  0.00           H  
HETATM   84  H28 UNL     1       3.035  -3.509  -1.893  1.00  0.00           H  
HETATM   85  H29 UNL     1       5.223  -4.258  -1.805  1.00  0.00           H  
HETATM   86  H30 UNL     1       5.265  -2.747  -2.718  1.00  0.00           H  
HETATM   87  H31 UNL     1       7.599  -3.537  -2.289  1.00  0.00           H  
HETATM   88  H32 UNL     1       8.852  -1.555  -0.565  1.00  0.00           H  
HETATM   89  H33 UNL     1       8.785  -3.085   0.346  1.00  0.00           H  
HETATM   90  H34 UNL     1      10.123  -2.729  -2.383  1.00  0.00           H  
HETATM   91  H35 UNL     1      10.093  -4.238  -1.442  1.00  0.00           H  
HETATM   92  H36 UNL     1      13.159  -1.725   1.462  1.00  0.00           H  
HETATM   93  H37 UNL     1      14.766  -0.497   2.850  1.00  0.00           H  
HETATM   94  H38 UNL     1      14.971   1.979   2.533  1.00  0.00           H  
HETATM   95  H39 UNL     1      13.624   3.131   0.891  1.00  0.00           H  
HETATM   96  H40 UNL     1      12.003   1.848  -0.505  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    4   36
CONECT    3   60   61   62
CONECT    4    5   63   64
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   65
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   66
CONECT   13   14
CONECT   14   15   67   68
CONECT   15   16   30   69
CONECT   16   17
CONECT   17   18   28   70
CONECT   18   19   27
CONECT   19   20   20   71
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   72   73
CONECT   24   25   25
CONECT   25   26   74
CONECT   26   27   27
CONECT   28   29   30   75
CONECT   29   76
CONECT   30   31   77
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   78
CONECT   35   79
CONECT   36   37   38   80
CONECT   37   81
CONECT   38   39   39   40
CONECT   40   41   82
CONECT   41   42   83   84
CONECT   42   43   85   86
CONECT   43   44   44   45
CONECT   45   46   87
CONECT   46   47   88   89
CONECT   47   48   90   91
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   52   56
CONECT   52   53   92
CONECT   53   54   54   93
CONECT   54   55   94
CONECT   55   56   56   95
CONECT   56   96
END

HMDB0249041
     RDKit          3D
benzoyl-coenzyme A
 96 99  0  0  0  0  0  0  0  0999 V2000
    2.4496    1.1403    1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    0.8984    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -0.4399    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    1.9992    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    1.9526   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    3.2598   -0.1679 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7215    4.5447   -0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338    3.1704   -1.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    3.1255    1.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269    3.4072    1.2009 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3141    4.0589   -0.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349    4.5074    2.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8230    1.9805    1.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593    1.4290    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423    0.1770    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1196    0.3667    1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7132   -0.9159    0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0987   -0.8880    1.4134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6078   -1.3977    2.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9093   -1.1804    2.5991 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2872   -0.5176    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5164   -0.0574    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6953   -0.2403    1.8143 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5620    0.5840   -0.1319 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4317    0.7646   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2623    0.3109   -0.4286 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1269   -0.3399    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5286   -1.3586   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9612   -2.6496   -0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964   -0.3830   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1210    0.6554   -1.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5667    0.9106   -3.1858 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6888   -0.2208   -3.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8778    1.0193   -4.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7379    2.3947   -3.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    0.7376   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    0.5116   -1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775   -0.4804   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326   -0.4315    0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -1.5993   -1.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -2.8471   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956   -3.1160   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555   -2.7140   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920   -2.1180    0.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -3.0369   -1.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7592   -2.6700   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300   -3.1255   -1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4226   -2.5410   -0.3446 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5392   -0.7688   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8015   -0.1384   -1.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4742   -0.0176    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2566   -0.6578    1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1686    0.0417    2.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2888    1.3966    1.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5087    2.0668    1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6234    1.3523    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    1.6705    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    0.1672    2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    1.7625    2.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -0.3513    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -1.0903    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971   -0.8399    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    1.9907    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    3.0033    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    2.3669   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684    4.0332    3.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923    1.0964   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143    2.1514   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323   -0.5629    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1593   -1.5472    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9889   -1.9096    3.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0806   -1.1518    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2210    0.6167    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4771    1.2759   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4513   -1.3560   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686   -3.2264    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7122   -0.8900   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3959    1.8555   -4.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3690    3.1205   -3.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359    1.5896   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    1.3561   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -1.4504   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -3.3904   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351   -3.5087   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227   -4.2584   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653   -2.7473   -2.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5989   -3.5375   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8517   -1.5555   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847   -3.0854    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1234   -2.7293   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0926   -4.2380   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1595   -1.7252    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664   -0.4965    2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9709    1.9786    2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6238    3.1314    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029    1.8483   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 30 15  1  0
 56 51  1  0
 27 18  1  0
 27 21  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  8 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 17 70  1  0
 19 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 40 82  1  0
 41 83  1  0
 41 84  1  0
 42 85  1  0
 42 86  1  0
 45 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 52 92  1  0
 53 93  1  0
 54 94  1  0
 55 95  1  0
 56 96  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Benzoyl-coenzyme A, 14C-labeled	HMDB
Benzoyl-CoA	MeSH

Chemical Formula

C₂₈H₄₀N₇O₁₇P₃S

Average Molecular Weight

871.64

Monoisotopic Molecular Weight

871.141425024

IUPAC Name

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

Traditional Name

[5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(benzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic 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)C1=CC=CC=C1

InChI Identifier

InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)

InChI Key

VEVJTUNLALKRNO-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 diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
Purine
Thiobenzoic acid or derivatives
Imidazopyrimidine
Benzoic acid or derivatives
Benzoyl
Monoalkyl phosphate
Aminopyrimidine
Monocyclic benzene moiety
Fatty amide
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Benzenoid
Alkyl phosphate
Phosphoric acid ester
Pyrimidine
Tetrahydrofuran
Heteroaromatic compound
Imidazole
Azole
Secondary alcohol
Secondary carboxylic acid amide
Thiocarboxylic acid ester
Carboxamide group
Amino acid or derivatives
Carbothioic s-ester
Thiocarboxylic acid or derivatives
Azacycle
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Carboxylic acid derivative
Hydrocarbon derivative
Organosulfur compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organic oxide
Primary amine
Alcohol
Amine
Organonitrogen compound
Organic oxygen compound
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	-0.02	ALOGPS
logP	-3.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	192.88 m³·mol⁻¹	ChemAxon
Polarizability	78.89 Å³	ChemAxon
Number of Rings	4	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+H]+	253.29	30932474
DeepCCS	[M-H]-	251.088	30932474
DeepCCS	[M-2H]-	284.611	30932474
DeepCCS	[M+Na]+	259.203	30932474
AllCCS	[M+H]+	259.7	32859911
AllCCS	[M+H-H2O]+	260.1	32859911
AllCCS	[M+NH4]+	259.4	32859911
AllCCS	[M+Na]+	259.2	32859911
AllCCS	[M-H]-	250.0	32859911
AllCCS	[M+Na-2H]-	254.1	32859911
AllCCS	[M+HCOO]-	258.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
benzoyl-coenzyme A	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)C1=CC=CC=C1	6402.2	Standard polar	33892256
benzoyl-coenzyme A	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)C1=CC=CC=C1	4650.8	Standard non polar	33892256
benzoyl-coenzyme A	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)C1=CC=CC=C1	6908.0	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - benzoyl-coenzyme A 10V, Positive-QTOF	splash10-00di-0400000090-1dcef1160bea547b49b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - benzoyl-coenzyme A 20V, Positive-QTOF	splash10-000i-0901000020-9bca3e1667a25465313e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - benzoyl-coenzyme A 40V, Positive-QTOF	splash10-014i-0109000000-ee836f9fc11ced9914af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - benzoyl-coenzyme A 10V, Negative-QTOF	splash10-00di-0000000090-4ea5a6256bf6f46ad489	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - benzoyl-coenzyme A 20V, Negative-QTOF	splash10-0g2i-6300100590-73a955df71c893277d18	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - benzoyl-coenzyme A 40V, Negative-QTOF	splash10-00b9-9102310810-4851589bce29eda5b4a0	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 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	¹³C NMR Spectrum (1D, 300 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, 400 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	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	¹³C NMR Spectrum (1D, 800 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, 900 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

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

3566718

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4363644

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 ]

Showing metabocard for benzoyl-coenzyme A (HMDB0249041)

MOL for HMDB0249041 (benzoyl-coenzyme A)

3D MOL for HMDB0249041 (benzoyl-coenzyme A)

3D SDF for HMDB0249041 (benzoyl-coenzyme A)

3D-SDF for HMDB0249041 (benzoyl-coenzyme A)

PDB for HMDB0249041 (benzoyl-coenzyme A)

3D PDB for HMDB0249041 (benzoyl-coenzyme A)

SMILES for HMDB0249041 (benzoyl-coenzyme A)

INCHI for HMDB0249041 (benzoyl-coenzyme A)

Structure for HMDB0249041 (benzoyl-coenzyme A)

3D Structure for HMDB0249041 (benzoyl-coenzyme A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra