MiMeDB: Showing metabocard for Phenylacetyl-CoA (MMDBc0029835)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:43:38 UTC

Update Date

2022-08-31 17:19:12 UTC

MiMeDB ID

MMDBc0029835

Metabolite Identification

Common Name

Phenylacetyl-CoA

Description

Phenylacetyl-CoA is an intermediate in the metabolism of phenylacetic acid. Phenylacetyl-CoA is synthesized by the Phenylacetyl-CoA ligase protein paaK using the following reaction: ATP + phenylacetate + CoA = AMP + diphosphate + phenylacetyl-CoA.

Structure

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


  Mrv0541 02231220402D          

 57 60  0  0  1  0            999 V2000
   22.3229   -9.6336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -9.3024    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.6203  -10.3251    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0415  -10.1783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5290  -11.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928   -9.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4353  -11.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518  -10.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5990   -8.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4337   -8.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2884   -9.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7947  -10.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6579   -9.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6640  -10.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0539  -11.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1364   -9.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3784   -9.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0071  -10.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5525   -9.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3953   -9.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1609  -10.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4878  -12.8186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4878  -14.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926  -12.6575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781  -13.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926  -15.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3905  -10.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2332  -10.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7463  -10.6994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2602  -11.3660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5306  -10.9558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7440  -12.0344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1988  -10.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071  -13.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9692  -13.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071  -13.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2159  -10.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9690  -10.7051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4628  -10.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926  -14.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5528   -9.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8790  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781  -13.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6373  -10.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0587  -10.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8118  -10.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4801   -9.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9014   -9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6545  -10.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0760   -9.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7442   -9.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4973   -9.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1656   -9.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5821  -10.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9187   -9.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3353  -10.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0034  -10.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 29  6  1  6  0  0  0
 30  7  1  6  0  0  0
  8 33  1  0  0  0  0
 12 39  1  0  0  0  0
 38 15  1  6  0  0  0
 19 44  2  0  0  0  0
 20 47  2  0  0  0  0
 21 50  2  0  0  0  0
 32 22  1  1  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 36  1  0  0  0  0
 24 34  2  0  0  0  0
 24 43  1  0  0  0  0
 25 40  1  0  0  0  0
 25 43  2  0  0  0  0
 26 40  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  1  0  0  0
 34 36  1  0  0  0  0
 36 40  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  2  0  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0006503
     RDKit          3D
Phenylacetyl-CoA
 99102  0  0  0  0  0  0  0  0999 V2000
   -1.6018   -2.2104    2.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -1.4276    2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0448    2.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -1.5228    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898   -0.8497   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -1.0684   -1.6546 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4837   -2.2727   -2.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    0.2684   -2.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457   -1.3129   -1.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256    0.0160   -2.1647 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2762    1.2243   -1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911    0.3555   -3.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590   -0.1143   -1.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220   -0.7511   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7719   -0.9410    0.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4794    0.2421    0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7869   -0.1874    0.6185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6776    0.8929    0.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9679    0.8519   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4239    2.0944   -0.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4285    2.9715   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3642    4.3564   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4801    5.1357   -0.4888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1772    4.9086    0.1936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0972    4.1862    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1825    2.8474    0.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3420    2.2055    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0409   -1.3940   -0.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4481   -2.4822    0.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6687   -1.7660   -0.7347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4468   -3.1390   -0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -3.7523   -2.1897 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8780   -3.6870   -2.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8860   -5.3432   -2.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2494   -2.7843   -3.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.9997    2.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8715   -3.3484    2.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -1.2207    2.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.0232    2.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635   -1.8130    1.5600 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681   -1.0498    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916   -0.2463    2.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740    0.5062    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118    0.2710    0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    1.4308    2.3977 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7169    2.2355    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640    3.2428    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1944    2.5455   -0.6217 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5555    1.7383   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3619    1.1268   -2.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9174    1.7530   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8323    1.0318   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4602    1.6775   -2.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3077    0.9717   -3.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5428   -0.3668   -3.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9020   -0.9954   -2.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0599   -0.3329   -1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -1.4897    3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974   -3.0246    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -2.5671    3.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    0.2491    3.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    0.2430    2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.7337    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -1.1698    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -2.6202    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526    1.0693   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266    0.1016   -4.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675   -1.7137   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -0.0996    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7263   -1.4417    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8335   -0.4334    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4994   -0.0978   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6977    5.2836   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0756    5.5546    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1462    4.6508    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7674   -1.2363   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4262   -2.1660    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5498   -1.4132   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5121   -5.4590   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2033   -3.0603   -3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   -1.8669    3.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -3.6762    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -2.8666    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -0.3740    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423   -1.7048    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393   -0.9349    2.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090    0.4722    2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304    1.5416    3.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594    1.6442    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862    2.8563    2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249    4.0492    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5921    3.7422    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3074    2.8016   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0249    1.2836    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2715    2.7321   -2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7820    1.5037   -4.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1900   -0.9653   -4.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0669   -2.0566   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615   -0.8512   -0.7665 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  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 30 15  1  0
 57 52  1  0
 27 18  1  0
 27 21  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  8 66  1  0
 12 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  1
 17 71  1  1
 19 72  1  0
 23 73  1  0
 23 74  1  0
 25 75  1  0
 28 76  1  6
 29 77  1  0
 30 78  1  6
 34 79  1  0
 35 80  1  0
 36 81  1  1
 37 82  1  0
 40 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 45 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 51 93  1  0
 51 94  1  0
 53 95  1  0
 54 96  1  0
 55 97  1  0
 56 98  1  0
 57 99  1  0
M  END


  Mrv0541 02231220402D          

 57 60  0  0  1  0            999 V2000
   22.3229   -9.6336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -9.3024    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.6203  -10.3251    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0415  -10.1783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5290  -11.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928   -9.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4353  -11.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518  -10.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5990   -8.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4337   -8.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2884   -9.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7947  -10.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6579   -9.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6640  -10.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0539  -11.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1364   -9.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3784   -9.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0071  -10.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5525   -9.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3953   -9.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1609  -10.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4878  -12.8186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4878  -14.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926  -12.6575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781  -13.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926  -15.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3905  -10.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2332  -10.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7463  -10.6994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2602  -11.3660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5306  -10.9558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7440  -12.0344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1988  -10.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071  -13.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9692  -13.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071  -13.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2159  -10.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9690  -10.7051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4628  -10.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926  -14.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5528   -9.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8790  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781  -13.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6373  -10.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0587  -10.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8118  -10.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4801   -9.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9014   -9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6545  -10.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0760   -9.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7442   -9.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4973   -9.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1656   -9.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5821  -10.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9187   -9.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3353  -10.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0034  -10.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 29  6  1  6  0  0  0
 30  7  1  6  0  0  0
  8 33  1  0  0  0  0
 12 39  1  0  0  0  0
 38 15  1  6  0  0  0
 19 44  2  0  0  0  0
 20 47  2  0  0  0  0
 21 50  2  0  0  0  0
 32 22  1  1  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 36  1  0  0  0  0
 24 34  2  0  0  0  0
 24 43  1  0  0  0  0
 25 40  1  0  0  0  0
 25 43  2  0  0  0  0
 26 40  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  1  0  0  0
 34 36  1  0  0  0  0
 36 40  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  2  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029835

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1

> <INCHI_KEY>
ZIGIFDRJFZYEEQ-CECATXLMSA-N

> <FORMULA>
C29H42N7O17P3S

> <MOLECULAR_WEIGHT>
885.667

> <EXACT_MASS>
885.157073179

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
79.56336726521648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-5.140871050299685

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178515

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
196.92990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylacetyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006503
     RDKit          3D
Phenylacetyl-CoA
 99102  0  0  0  0  0  0  0  0999 V2000
   -1.6018   -2.2104    2.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -1.4276    2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0448    2.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -1.5228    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898   -0.8497   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -1.0684   -1.6546 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4837   -2.2727   -2.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    0.2684   -2.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457   -1.3129   -1.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256    0.0160   -2.1647 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2762    1.2243   -1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911    0.3555   -3.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590   -0.1143   -1.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220   -0.7511   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7719   -0.9410    0.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4794    0.2421    0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7869   -0.1874    0.6185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6776    0.8929    0.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9679    0.8519   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4239    2.0944   -0.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4285    2.9715   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3642    4.3564   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4801    5.1357   -0.4888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1772    4.9086    0.1936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0972    4.1862    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1825    2.8474    0.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3420    2.2055    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0409   -1.3940   -0.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4481   -2.4822    0.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6687   -1.7660   -0.7347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4468   -3.1390   -0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -3.7523   -2.1897 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8780   -3.6870   -2.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8860   -5.3432   -2.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2494   -2.7843   -3.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.9997    2.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8715   -3.3484    2.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -1.2207    2.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.0232    2.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635   -1.8130    1.5600 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681   -1.0498    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916   -0.2463    2.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740    0.5062    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118    0.2710    0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    1.4308    2.3977 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7169    2.2355    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640    3.2428    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1944    2.5455   -0.6217 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5555    1.7383   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3619    1.1268   -2.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9174    1.7530   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8323    1.0318   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4602    1.6775   -2.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3077    0.9717   -3.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5428   -0.3668   -3.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9020   -0.9954   -2.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0599   -0.3329   -1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -1.4897    3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974   -3.0246    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -2.5671    3.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    0.2491    3.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    0.2430    2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.7337    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -1.1698    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -2.6202    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526    1.0693   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266    0.1016   -4.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675   -1.7137   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -0.0996    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7263   -1.4417    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8335   -0.4334    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4994   -0.0978   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6977    5.2836   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0756    5.5546    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1462    4.6508    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7674   -1.2363   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4262   -2.1660    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5498   -1.4132   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5121   -5.4590   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2033   -3.0603   -3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   -1.8669    3.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -3.6762    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -2.8666    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -0.3740    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423   -1.7048    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393   -0.9349    2.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090    0.4722    2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304    1.5416    3.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594    1.6442    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862    2.8563    2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249    4.0492    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5921    3.7422    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3074    2.8016   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0249    1.2836    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2715    2.7321   -2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7820    1.5037   -4.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1900   -0.9653   -4.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0669   -2.0566   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615   -0.8512   -0.7665 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  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 30 15  1  0
 57 52  1  0
 27 18  1  0
 27 21  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  8 66  1  0
 12 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  1
 17 71  1  1
 19 72  1  0
 23 73  1  0
 23 74  1  0
 25 75  1  0
 28 76  1  6
 29 77  1  0
 30 78  1  6
 34 79  1  0
 35 80  1  0
 36 81  1  1
 37 82  1  0
 40 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 45 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 51 93  1  0
 51 94  1  0
 53 95  1  0
 54 96  1  0
 55 97  1  0
 56 98  1  0
 57 99  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      41.669 -17.983   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      16.886 -17.364   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      21.691 -19.274   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      24.344 -19.000   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      17.788 -21.991   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      15.853 -18.507   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.879 -21.214   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      20.443 -20.176   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      17.918 -16.222   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      15.743 -16.332   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      22.938 -18.371   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      25.750 -19.628   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      18.028 -18.397   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      21.773 -20.521   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      29.967 -21.515   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      20.788 -18.026   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      24.973 -17.593   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      24.280 -20.482   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      30.898 -17.548   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      36.205 -16.999   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      43.234 -20.143   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      15.844 -23.928   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      15.844 -26.406   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      13.053 -23.627   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      11.719 -25.937   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      13.053 -28.247   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      32.462 -19.709   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      37.769 -19.160   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      16.326 -19.972   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.419 -21.217   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.790 -20.451   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.322 -22.464   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.038 -19.548   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.387 -24.397   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.742 -25.167   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.387 -25.937   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.403 -19.354   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.809 -19.983   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.997 -18.725   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.053 -26.707   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      29.032 -17.948   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.774 -20.760   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.719 -24.397   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      31.056 -19.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      33.710 -18.805   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      35.115 -19.434   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      36.363 -18.531   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      39.016 -18.257   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      40.422 -18.886   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      43.075 -18.612   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      44.323 -17.709   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      45.728 -18.337   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      46.976 -17.434   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      45.887 -19.869   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      48.382 -18.063   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      47.293 -20.498   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      48.540 -19.595   0.000  0.00  0.00           C+0
CONECT    1   49   50                                                       
CONECT    2    6    9   10   13                                             
CONECT    3    8   11   14   16                                             
CONECT    4   11   12   17   18                                             
CONECT    5   31   32                                                       
CONECT    6    2   29                                                       
CONECT    7   30                                                            
CONECT    8    3   33                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    4   39                                                       
CONECT   13    2                                                            
CONECT   14    3                                                            
CONECT   15   38                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   44                                                            
CONECT   20   47                                                            
CONECT   21   50                                                            
CONECT   22   32   34   35                                                  
CONECT   23   35   36                                                       
CONECT   24   34   43                                                       
CONECT   25   40   43                                                       
CONECT   26   40                                                            
CONECT   27   44   45                                                       
CONECT   28   47   48                                                       
CONECT   29    6   30   31                                                  
CONECT   30    7   29   32                                                  
CONECT   31    5   29   33                                                  
CONECT   32    5   22   30                                                  
CONECT   33    8   31                                                       
CONECT   34   22   24   36                                                  
CONECT   35   22   23                                                       
CONECT   36   23   34   40                                                  
CONECT   37   38   39   41   42                                             
CONECT   38   15   37   44                                                  
CONECT   39   12   37                                                       
CONECT   40   25   26   36                                                  
CONECT   41   37                                                            
CONECT   42   37                                                            
CONECT   43   24   25                                                       
CONECT   44   19   27   38                                                  
CONECT   45   27   46                                                       
CONECT   46   45   47                                                       
CONECT   47   20   28   46                                                  
CONECT   48   28   49                                                       
CONECT   49    1   48                                                       
CONECT   50    1   21   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52   55                                                       
CONECT   54   52   56                                                       
CONECT   55   53   57                                                       
CONECT   56   54   57                                                       
CONECT   57   55   56                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

COMPND    HMDB0006503
HETATM    1  C1  UNL     1      -1.602  -2.210   2.977  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.504  -1.428   2.235  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.600   0.045   2.654  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.727  -1.523   0.766  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.190  -0.850  -0.020  1.00  0.00           O  
HETATM    6  P1  UNL     1      -0.281  -1.068  -1.655  1.00  0.00           P  
HETATM    7  O2  UNL     1       0.484  -2.273  -2.161  1.00  0.00           O  
HETATM    8  O3  UNL     1       0.182   0.268  -2.552  1.00  0.00           O  
HETATM    9  O4  UNL     1      -1.946  -1.313  -1.665  1.00  0.00           O  
HETATM   10  P2  UNL     1      -2.826   0.016  -2.165  1.00  0.00           P  
HETATM   11  O5  UNL     1      -2.276   1.224  -1.402  1.00  0.00           O  
HETATM   12  O6  UNL     1      -2.691   0.356  -3.796  1.00  0.00           O  
HETATM   13  O7  UNL     1      -4.459  -0.114  -1.673  1.00  0.00           O  
HETATM   14  C5  UNL     1      -4.422  -0.751  -0.439  1.00  0.00           C  
HETATM   15  C6  UNL     1      -5.772  -0.941   0.144  1.00  0.00           C  
HETATM   16  O8  UNL     1      -6.479   0.242   0.384  1.00  0.00           O  
HETATM   17  C7  UNL     1      -7.787  -0.187   0.619  1.00  0.00           C  
HETATM   18  N1  UNL     1      -8.678   0.893   0.286  1.00  0.00           N  
HETATM   19  C8  UNL     1      -9.968   0.852  -0.088  1.00  0.00           C  
HETATM   20  N2  UNL     1     -10.424   2.094  -0.295  1.00  0.00           N  
HETATM   21  C9  UNL     1      -9.428   2.971  -0.057  1.00  0.00           C  
HETATM   22  C10 UNL     1      -9.364   4.356  -0.120  1.00  0.00           C  
HETATM   23  N3  UNL     1     -10.480   5.136  -0.489  1.00  0.00           N  
HETATM   24  N4  UNL     1      -8.177   4.909   0.194  1.00  0.00           N  
HETATM   25  C11 UNL     1      -7.097   4.186   0.552  1.00  0.00           C  
HETATM   26  N5  UNL     1      -7.182   2.847   0.606  1.00  0.00           N  
HETATM   27  C12 UNL     1      -8.342   2.206   0.306  1.00  0.00           C  
HETATM   28  C13 UNL     1      -8.041  -1.394  -0.202  1.00  0.00           C  
HETATM   29  O9  UNL     1      -8.448  -2.482   0.604  1.00  0.00           O  
HETATM   30  C14 UNL     1      -6.669  -1.766  -0.735  1.00  0.00           C  
HETATM   31  O10 UNL     1      -6.447  -3.139  -0.630  1.00  0.00           O  
HETATM   32  P3  UNL     1      -6.272  -3.752  -2.190  1.00  0.00           P  
HETATM   33  O11 UNL     1      -4.878  -3.687  -2.709  1.00  0.00           O  
HETATM   34  O12 UNL     1      -6.886  -5.343  -2.154  1.00  0.00           O  
HETATM   35  O13 UNL     1      -7.249  -2.784  -3.211  1.00  0.00           O  
HETATM   36  C15 UNL     1       0.803  -2.000   2.705  1.00  0.00           C  
HETATM   37  O14 UNL     1       0.872  -3.348   2.404  1.00  0.00           O  
HETATM   38  C16 UNL     1       1.941  -1.221   2.171  1.00  0.00           C  
HETATM   39  O15 UNL     1       1.881   0.023   2.282  1.00  0.00           O  
HETATM   40  N6  UNL     1       3.063  -1.813   1.560  1.00  0.00           N  
HETATM   41  C17 UNL     1       4.168  -1.050   1.051  1.00  0.00           C  
HETATM   42  C18 UNL     1       4.792  -0.246   2.165  1.00  0.00           C  
HETATM   43  C19 UNL     1       5.974   0.506   1.566  1.00  0.00           C  
HETATM   44  O16 UNL     1       6.312   0.271   0.389  1.00  0.00           O  
HETATM   45  N7  UNL     1       6.613   1.431   2.398  1.00  0.00           N  
HETATM   46  C20 UNL     1       7.717   2.236   2.052  1.00  0.00           C  
HETATM   47  C21 UNL     1       7.564   3.243   0.957  1.00  0.00           C  
HETATM   48  S1  UNL     1       7.194   2.545  -0.622  1.00  0.00           S  
HETATM   49  C22 UNL     1       8.556   1.738  -1.382  1.00  0.00           C  
HETATM   50  O17 UNL     1       8.362   1.127  -2.452  1.00  0.00           O  
HETATM   51  C23 UNL     1       9.917   1.753  -0.817  1.00  0.00           C  
HETATM   52  C24 UNL     1      10.832   1.032  -1.773  1.00  0.00           C  
HETATM   53  C25 UNL     1      11.460   1.678  -2.815  1.00  0.00           C  
HETATM   54  C26 UNL     1      12.308   0.972  -3.672  1.00  0.00           C  
HETATM   55  C27 UNL     1      12.543  -0.367  -3.512  1.00  0.00           C  
HETATM   56  C28 UNL     1      11.902  -0.995  -2.459  1.00  0.00           C  
HETATM   57  C29 UNL     1      11.060  -0.333  -1.594  1.00  0.00           C  
HETATM   58  H1  UNL     1      -2.424  -1.490   3.146  1.00  0.00           H  
HETATM   59  H2  UNL     1      -1.997  -3.025   2.344  1.00  0.00           H  
HETATM   60  H3  UNL     1      -1.251  -2.567   3.952  1.00  0.00           H  
HETATM   61  H4  UNL     1      -0.050   0.249   3.581  1.00  0.00           H  
HETATM   62  H5  UNL     1      -1.678   0.243   2.895  1.00  0.00           H  
HETATM   63  H6  UNL     1      -0.298   0.734   1.851  1.00  0.00           H  
HETATM   64  H7  UNL     1      -1.751  -1.170   0.557  1.00  0.00           H  
HETATM   65  H8  UNL     1      -0.755  -2.620   0.516  1.00  0.00           H  
HETATM   66  H9  UNL     1       0.353   1.069  -1.969  1.00  0.00           H  
HETATM   67  H10 UNL     1      -3.527   0.102  -4.305  1.00  0.00           H  
HETATM   68  H11 UNL     1      -3.868  -1.714  -0.507  1.00  0.00           H  
HETATM   69  H12 UNL     1      -3.854  -0.100   0.301  1.00  0.00           H  
HETATM   70  H13 UNL     1      -5.726  -1.442   1.157  1.00  0.00           H  
HETATM   71  H14 UNL     1      -7.833  -0.433   1.715  1.00  0.00           H  
HETATM   72  H15 UNL     1     -10.499  -0.098  -0.186  1.00  0.00           H  
HETATM   73  H16 UNL     1     -10.698   5.284  -1.484  1.00  0.00           H  
HETATM   74  H17 UNL     1     -11.076   5.555   0.241  1.00  0.00           H  
HETATM   75  H18 UNL     1      -6.146   4.651   0.801  1.00  0.00           H  
HETATM   76  H19 UNL     1      -8.767  -1.236  -1.027  1.00  0.00           H  
HETATM   77  H20 UNL     1      -8.426  -2.166   1.544  1.00  0.00           H  
HETATM   78  H21 UNL     1      -6.550  -1.413  -1.790  1.00  0.00           H  
HETATM   79  H22 UNL     1      -7.512  -5.459  -1.395  1.00  0.00           H  
HETATM   80  H23 UNL     1      -8.203  -3.060  -3.106  1.00  0.00           H  
HETATM   81  H24 UNL     1       0.875  -1.867   3.829  1.00  0.00           H  
HETATM   82  H25 UNL     1       1.737  -3.676   2.740  1.00  0.00           H  
HETATM   83  H26 UNL     1       3.106  -2.867   1.466  1.00  0.00           H  
HETATM   84  H27 UNL     1       3.846  -0.374   0.203  1.00  0.00           H  
HETATM   85  H28 UNL     1       4.942  -1.705   0.568  1.00  0.00           H  
HETATM   86  H29 UNL     1       5.139  -0.935   2.958  1.00  0.00           H  
HETATM   87  H30 UNL     1       4.109   0.472   2.646  1.00  0.00           H  
HETATM   88  H31 UNL     1       6.230   1.542   3.391  1.00  0.00           H  
HETATM   89  H32 UNL     1       8.659   1.644   1.904  1.00  0.00           H  
HETATM   90  H33 UNL     1       7.986   2.856   2.987  1.00  0.00           H  
HETATM   91  H34 UNL     1       6.825   4.049   1.251  1.00  0.00           H  
HETATM   92  H35 UNL     1       8.592   3.742   0.883  1.00  0.00           H  
HETATM   93  H36 UNL     1      10.307   2.802  -0.713  1.00  0.00           H  
HETATM   94  H37 UNL     1      10.025   1.284   0.169  1.00  0.00           H  
HETATM   95  H38 UNL     1      11.271   2.732  -2.939  1.00  0.00           H  
HETATM   96  H39 UNL     1      12.782   1.504  -4.474  1.00  0.00           H  
HETATM   97  H40 UNL     1      13.190  -0.965  -4.143  1.00  0.00           H  
HETATM   98  H41 UNL     1      12.067  -2.057  -2.303  1.00  0.00           H  
HETATM   99  H42 UNL     1      10.562  -0.851  -0.767  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    4   36
CONECT    3   61   62   63
CONECT    4    5   64   65
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   66
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   67
CONECT   13   14
CONECT   14   15   68   69
CONECT   15   16   30   70
CONECT   16   17
CONECT   17   18   28   71
CONECT   18   19   27
CONECT   19   20   20   72
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   73   74
CONECT   24   25   25
CONECT   25   26   75
CONECT   26   27   27
CONECT   28   29   30   76
CONECT   29   77
CONECT   30   31   78
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   79
CONECT   35   80
CONECT   36   37   38   81
CONECT   37   82
CONECT   38   39   39   40
CONECT   40   41   83
CONECT   41   42   84   85
CONECT   42   43   86   87
CONECT   43   44   44   45
CONECT   45   46   88
CONECT   46   47   89   90
CONECT   47   48   91   92
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   93   94
CONECT   52   53   53   57
CONECT   53   54   95
CONECT   54   55   55   96
CONECT   55   56   97
CONECT   56   57   57   98
CONECT   57   99
END

HMDB0006503
     RDKit          3D
Phenylacetyl-CoA
 99102  0  0  0  0  0  0  0  0999 V2000
   -1.6018   -2.2104    2.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -1.4276    2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0448    2.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -1.5228    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898   -0.8497   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -1.0684   -1.6546 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4837   -2.2727   -2.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    0.2684   -2.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457   -1.3129   -1.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256    0.0160   -2.1647 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2762    1.2243   -1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911    0.3555   -3.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590   -0.1143   -1.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220   -0.7511   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7719   -0.9410    0.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4794    0.2421    0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7869   -0.1874    0.6185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6776    0.8929    0.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9679    0.8519   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4239    2.0944   -0.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4285    2.9715   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3642    4.3564   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4801    5.1357   -0.4888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1772    4.9086    0.1936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0972    4.1862    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1825    2.8474    0.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3420    2.2055    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0409   -1.3940   -0.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4481   -2.4822    0.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6687   -1.7660   -0.7347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4468   -3.1390   -0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -3.7523   -2.1897 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8780   -3.6870   -2.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8860   -5.3432   -2.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2494   -2.7843   -3.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.9997    2.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8715   -3.3484    2.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -1.2207    2.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.0232    2.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635   -1.8130    1.5600 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681   -1.0498    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916   -0.2463    2.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740    0.5062    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118    0.2710    0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    1.4308    2.3977 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7169    2.2355    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640    3.2428    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1944    2.5455   -0.6217 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5555    1.7383   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3619    1.1268   -2.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9174    1.7530   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8323    1.0318   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4602    1.6775   -2.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3077    0.9717   -3.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5428   -0.3668   -3.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9020   -0.9954   -2.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0599   -0.3329   -1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -1.4897    3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974   -3.0246    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -2.5671    3.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    0.2491    3.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    0.2430    2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.7337    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -1.1698    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -2.6202    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526    1.0693   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266    0.1016   -4.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675   -1.7137   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -0.0996    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7263   -1.4417    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8335   -0.4334    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4994   -0.0978   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6977    5.2836   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0756    5.5546    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1462    4.6508    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7674   -1.2363   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4262   -2.1660    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5498   -1.4132   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5121   -5.4590   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2033   -3.0603   -3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   -1.8669    3.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -3.6762    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -2.8666    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -0.3740    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423   -1.7048    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393   -0.9349    2.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090    0.4722    2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304    1.5416    3.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594    1.6442    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862    2.8563    2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249    4.0492    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5921    3.7422    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3074    2.8016   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0249    1.2836    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2715    2.7321   -2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7820    1.5037   -4.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1900   -0.9653   -4.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0669   -2.0566   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615   -0.8512   -0.7665 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  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 30 15  1  0
 57 52  1  0
 27 18  1  0
 27 21  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  8 66  1  0
 12 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  1
 17 71  1  1
 19 72  1  0
 23 73  1  0
 23 74  1  0
 25 75  1  0
 28 76  1  6
 29 77  1  0
 30 78  1  6
 34 79  1  0
 35 80  1  0
 36 81  1  1
 37 82  1  0
 40 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 45 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 51 93  1  0
 51 94  1  0
 53 95  1  0
 54 96  1  0
 55 97  1  0
 56 98  1  0
 57 99  1  0
M  END

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂N₇O₁₇P₃S

Average Molecular Weight

885.667

Monoisotopic Molecular Weight

885.157073179

IUPAC Name

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

Traditional Name

phenylacetyl-coa

CAS Registry Number

7532-39-0

SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1

InChI Key

ZIGIFDRJFZYEEQ-CECATXLMSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.19 g/L	ALOGPS
logP	-0.03	ALOGPS
logP	-5.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.83	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	22	ChemAxon
Refractivity	196.93 m³·mol⁻¹	ChemAxon
Polarizability	79.56 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1902000120-2675b76ad9f54835a9ca	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0912000000-529bf6f64f6aacd6d751	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2911000000-620185a5c119150569f9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00lr-3911030340-ecb4e904f2d54efd9472	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00o0-3900010010-92262d3c897c5a9b8604	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-5900100000-467f72db3de4e82f7bbe	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000000090-773f38ddd970a96002b5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-017i-5100100390-5d328a7aaed3dcc1dfa6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002r-9002320720-f91bf300c731f9f42e04	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-c7825ec5d50f1cbcc9b7	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00p0-1204300290-163a53f40212d6e050c1	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0109000000-f82ff9edb826d50c5d35	2021-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x000055b76be385c8>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	53	Human Feces; Human	Unknown; Metabolic reconstruction;
	Actinobacteria	11	Human Feces	Metabolic reconstruction
	Firmicutes	21	Human Feces; Human	Metabolic reconstruction
	Bacteroidetes	16	Human Feces; Human	Metabolic reconstruction
	Synergistetes	1	Human Feces	Metabolic reconstruction
Fungi	Ascomycota	2	Human Feces
	Deinococcus-Thermus	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB		details

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Potempska A, Loo YH, Wisniewski HM: On the possible mechanism of phenylacetate neurotoxicity: inhibition of choline acetyltransferase by phenylacetyl-CoA. J Neurochem. 1984 May;42(5):1499-501. doi: 10.1111/j.1471-4159.1984.tb02819.x. [PubMed:6142928 ]

Showing metabocard for Phenylacetyl-CoA (MMDBc0029835)

MOL for #<Metabolite:0x00007f0920091700>

3D MOL for #<Metabolite:0x00007f0920091700>

3D SDF for #<Metabolite:0x00007f0920091700>

3D-SDF for #<Metabolite:0x00007f0920091700>

PDB for #<Metabolite:0x00007f0920091700>

3D PDB for #<Metabolite:0x00007f0920091700>

SMILES for #<Metabolite:0x00007f0920091700>

INCHI for #<Metabolite:0x00007f0920091700>

Structure for #<Metabolite:0x00007f0920091700>

3D Structure for #<Metabolite:0x00007f0920091700>