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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 06:13:35 UTC

Update Date

2021-09-24 06:13:35 UTC

HMDB ID

HMDB0303988

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(E)-cinnamoyl-CoA

Description

(e)-cinnamoyl-coa is a member of the class of compounds known as 2-enoyl coas. 2-enoyl coas are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain (e)-cinnamoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). (e)-cinnamoyl-coa can be found in a number of food items such as green bean, radish (variety), oxheart cabbage, and chicory roots, which makes (e)-cinnamoyl-coa a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533004241519242D          

 58 61  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
    1.5402   -7.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -7.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -8.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -8.7707    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
   -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
 50 48  1  4  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
 36 58  1  0  0  0  0
M  END

HMDB0303988
     RDKit          3D
(E)-cinnamoyl-CoA
100103  0  0  0  0  0  0  0  0999 V2000
    3.1472   -1.4340    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320   -0.7706    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.7554    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -1.0245    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539   -0.3672    0.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -0.5221    1.5008 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3584    0.9003    1.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -1.1297    3.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534   -1.4316    0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -0.4361   -0.4756 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0466    0.9134   -0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385   -1.1889   -2.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547   -0.1423   -0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1099   -0.4049   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5954   -0.1899   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9273    1.0895   -0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1256    1.2206    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3469    1.9116    1.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4968    2.9697    1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7839    3.3458    1.9124 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5040    2.5294    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8507    2.4669    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7141    3.4106    1.4461 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2809    1.5028    0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3970    0.6274   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0857    0.7010   -0.2396 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5975    1.6274    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9690   -0.1162    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9172   -0.3979    2.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0647   -1.0607    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3133   -2.2051    0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2842   -3.5832    0.2191 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.9594   -3.8851    1.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4168   -4.9234   -0.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5047   -3.2728   -0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -1.2066   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814   -0.4971   -1.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -0.8153   -2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    0.0481   -2.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -1.3386   -2.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377   -0.9359   -3.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840    0.5185   -3.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    0.9335   -1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530    0.0569   -0.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    2.2798   -1.5567 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    2.7280   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    2.0888   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1326    2.5907   -1.5794 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875    2.0512   -1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4560    2.4909   -2.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5544    1.2163   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1442    0.6375    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0191   -0.1926    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3233   -0.4387    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0911   -1.2683    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5601   -1.8437    2.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2410   -1.5967    3.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5151   -0.7854    2.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -0.9298    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -1.4979    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -2.5172    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    1.1361    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    1.1268   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    1.0583    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069   -0.6198    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -2.1365    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -0.5664    3.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -0.9107   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8876   -1.3929   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8107    0.3259   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1474   -0.4469   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2782    1.8617    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6860    3.4787    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7075    3.1598    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3896    4.3778    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8235   -0.1117   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9626   -0.2695    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5082   -0.6391    3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1147   -1.3511   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4920   -5.6173    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3444   -3.7631   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -2.2688   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -0.6967   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -2.0463   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954   -1.2125   -4.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470   -1.5464   -3.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8494    0.7397   -3.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832    1.1371   -3.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152    2.9888   -2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525    2.3976    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8414    3.8127   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5797    2.5249    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754    1.0145   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    1.0479   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1062    0.8039    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8061   -0.0296   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244   -1.4789    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1456   -2.4832    3.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8347   -2.0542    3.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4777   -0.6123    2.5527 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
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 58100  1  0
M  END


  Mrv1533004241519242D          

 58 61  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
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   -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
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   -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
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    2.2547   -8.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8258   -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
 50 48  1  4  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
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
 36 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303988

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)

> <INCHI_KEY>
JVNVHNHITFVWIX-UHFFFAOYSA-N

> <FORMULA>
C30H42N7O17P3S

> <MOLECULAR_WEIGHT>
897.68

> <EXACT_MASS>
897.157075088

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
82.7723468975644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-3.331979114165923

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9035538370263239

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207476508908771

> <JCHEM_PKA_STRONGEST_BASIC>
4.945907435196925

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
202.6242

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303988
     RDKit          3D
(E)-cinnamoyl-CoA
100103  0  0  0  0  0  0  0  0999 V2000
    3.1472   -1.4340    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320   -0.7706    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.7554    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -1.0245    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539   -0.3672    0.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -0.5221    1.5008 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3584    0.9003    1.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -1.1297    3.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534   -1.4316    0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -0.4361   -0.4756 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0466    0.9134   -0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385   -1.1889   -2.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547   -0.1423   -0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1099   -0.4049   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5954   -0.1899   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9273    1.0895   -0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1256    1.2206    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3469    1.9116    1.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4968    2.9697    1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7839    3.3458    1.9124 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5040    2.5294    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8507    2.4669    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7141    3.4106    1.4461 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2809    1.5028    0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3970    0.6274   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0857    0.7010   -0.2396 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5975    1.6274    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9690   -0.1162    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9172   -0.3979    2.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0647   -1.0607    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3133   -2.2051    0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2842   -3.5832    0.2191 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.9594   -3.8851    1.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4168   -4.9234   -0.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5047   -3.2728   -0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -1.2066   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814   -0.4971   -1.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -0.8153   -2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    0.0481   -2.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -1.3386   -2.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377   -0.9359   -3.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840    0.5185   -3.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    0.9335   -1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530    0.0569   -0.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    2.2798   -1.5567 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    2.7280   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    2.0888   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1326    2.5907   -1.5794 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875    2.0512   -1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4560    2.4909   -2.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5544    1.2163   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1442    0.6375    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0191   -0.1926    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3233   -0.4387    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0911   -1.2683    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5601   -1.8437    2.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2410   -1.5967    3.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5151   -0.7854    2.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -0.9298    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -1.4979    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -2.5172    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    1.1361    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    1.1268   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    1.0583    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069   -0.6198    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -2.1365    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -0.5664    3.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -0.9107   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8876   -1.3929   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8107    0.3259   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1474   -0.4469   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2782    1.8617    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6860    3.4787    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7075    3.1598    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3896    4.3778    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8235   -0.1117   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9626   -0.2695    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5082   -0.6391    3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1147   -1.3511   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4920   -5.6173    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3444   -3.7631   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -2.2688   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -0.6967   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -2.0463   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954   -1.2125   -4.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470   -1.5464   -3.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8494    0.7397   -3.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832    1.1371   -3.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152    2.9888   -2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525    2.3976    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8414    3.8127   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5797    2.5249    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754    1.0145   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    1.0479   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1062    0.8039    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8061   -0.0296   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244   -1.4789    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1456   -2.4832    3.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8347   -2.0542    3.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4777   -0.6123    2.5527 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
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 46 47  1  0
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 48 49  1  0
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 49 51  1  0
 51 52  2  3
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 58100  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         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       2.875 -13.292   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.209 -14.062   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.209 -15.602   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.875 -16.372   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.541 -15.602   0.000  0.00  0.00           C+0
HETATM   58  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   58                                                  
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                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   52                                                       
CONECT   58   36                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

COMPND    HMDB0303988
HETATM    1  C1  UNL     1       3.147  -1.434   0.923  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.932  -0.771   0.374  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.092   0.755   0.364  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.707  -1.024   1.263  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.354  -0.367   0.663  1.00  0.00           O  
HETATM    6  P1  UNL     1      -1.810  -0.522   1.501  1.00  0.00           P  
HETATM    7  O2  UNL     1      -2.358   0.900   1.670  1.00  0.00           O  
HETATM    8  O3  UNL     1      -1.557  -1.130   3.054  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.953  -1.432   0.641  1.00  0.00           O  
HETATM   10  P2  UNL     1      -3.735  -0.436  -0.476  1.00  0.00           P  
HETATM   11  O5  UNL     1      -3.047   0.913  -0.509  1.00  0.00           O  
HETATM   12  O6  UNL     1      -3.638  -1.189  -2.011  1.00  0.00           O  
HETATM   13  O7  UNL     1      -5.355  -0.142  -0.058  1.00  0.00           O  
HETATM   14  C5  UNL     1      -6.110  -0.405  -1.170  1.00  0.00           C  
HETATM   15  C6  UNL     1      -7.595  -0.190  -0.990  1.00  0.00           C  
HETATM   16  O8  UNL     1      -7.927   1.089  -0.658  1.00  0.00           O  
HETATM   17  C7  UNL     1      -8.126   1.221   0.688  1.00  0.00           C  
HETATM   18  N1  UNL     1      -9.347   1.912   1.025  1.00  0.00           N  
HETATM   19  C8  UNL     1      -9.497   2.970   1.839  1.00  0.00           C  
HETATM   20  N2  UNL     1     -10.784   3.346   1.912  1.00  0.00           N  
HETATM   21  C9  UNL     1     -11.504   2.529   1.139  1.00  0.00           C  
HETATM   22  C10 UNL     1     -12.851   2.467   0.854  1.00  0.00           C  
HETATM   23  N3  UNL     1     -13.714   3.411   1.446  1.00  0.00           N  
HETATM   24  N4  UNL     1     -13.281   1.503   0.013  1.00  0.00           N  
HETATM   25  C11 UNL     1     -12.397   0.627  -0.527  1.00  0.00           C  
HETATM   26  N5  UNL     1     -11.086   0.701  -0.240  1.00  0.00           N  
HETATM   27  C12 UNL     1     -10.598   1.627   0.581  1.00  0.00           C  
HETATM   28  C13 UNL     1      -7.969  -0.116   1.325  1.00  0.00           C  
HETATM   29  O9  UNL     1      -8.917  -0.398   2.297  1.00  0.00           O  
HETATM   30  C14 UNL     1      -8.065  -1.061   0.145  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.313  -2.205   0.330  1.00  0.00           O  
HETATM   32  P3  UNL     1      -8.284  -3.583   0.219  1.00  0.00           P  
HETATM   33  O11 UNL     1      -8.959  -3.885   1.543  1.00  0.00           O  
HETATM   34  O12 UNL     1      -7.417  -4.923  -0.327  1.00  0.00           O  
HETATM   35  O13 UNL     1      -9.505  -3.273  -0.911  1.00  0.00           O  
HETATM   36  C15 UNL     1       1.571  -1.207  -1.033  1.00  0.00           C  
HETATM   37  O14 UNL     1       0.381  -0.497  -1.383  1.00  0.00           O  
HETATM   38  C16 UNL     1       2.572  -0.815  -2.048  1.00  0.00           C  
HETATM   39  O15 UNL     1       2.277   0.048  -2.948  1.00  0.00           O  
HETATM   40  N6  UNL     1       3.888  -1.339  -2.116  1.00  0.00           N  
HETATM   41  C17 UNL     1       4.838  -0.936  -3.127  1.00  0.00           C  
HETATM   42  C18 UNL     1       5.184   0.518  -3.108  1.00  0.00           C  
HETATM   43  C19 UNL     1       5.811   0.933  -1.835  1.00  0.00           C  
HETATM   44  O16 UNL     1       6.053   0.057  -0.965  1.00  0.00           O  
HETATM   45  N7  UNL     1       6.148   2.280  -1.557  1.00  0.00           N  
HETATM   46  C20 UNL     1       6.766   2.728  -0.346  1.00  0.00           C  
HETATM   47  C21 UNL     1       8.156   2.089  -0.186  1.00  0.00           C  
HETATM   48  S1  UNL     1       9.133   2.591  -1.579  1.00  0.00           S  
HETATM   49  C22 UNL     1      10.788   2.051  -1.652  1.00  0.00           C  
HETATM   50  O17 UNL     1      11.456   2.491  -2.691  1.00  0.00           O  
HETATM   51  C23 UNL     1      11.554   1.216  -0.785  1.00  0.00           C  
HETATM   52  C24 UNL     1      11.144   0.637   0.324  1.00  0.00           C  
HETATM   53  C25 UNL     1      12.019  -0.193   1.125  1.00  0.00           C  
HETATM   54  C26 UNL     1      13.323  -0.439   0.813  1.00  0.00           C  
HETATM   55  C27 UNL     1      14.091  -1.268   1.650  1.00  0.00           C  
HETATM   56  C28 UNL     1      13.560  -1.844   2.784  1.00  0.00           C  
HETATM   57  C29 UNL     1      12.241  -1.597   3.102  1.00  0.00           C  
HETATM   58  C30 UNL     1      11.515  -0.785   2.271  1.00  0.00           C  
HETATM   59  H1  UNL     1       4.100  -0.930   0.694  1.00  0.00           H  
HETATM   60  H2  UNL     1       3.114  -1.498   2.055  1.00  0.00           H  
HETATM   61  H3  UNL     1       3.146  -2.517   0.622  1.00  0.00           H  
HETATM   62  H4  UNL     1       1.779   1.136   1.357  1.00  0.00           H  
HETATM   63  H5  UNL     1       1.423   1.127  -0.410  1.00  0.00           H  
HETATM   64  H6  UNL     1       3.122   1.058   0.157  1.00  0.00           H  
HETATM   65  H7  UNL     1       0.907  -0.620   2.265  1.00  0.00           H  
HETATM   66  H8  UNL     1       0.574  -2.136   1.240  1.00  0.00           H  
HETATM   67  H9  UNL     1      -1.957  -0.566   3.762  1.00  0.00           H  
HETATM   68  H10 UNL     1      -2.831  -0.911  -2.494  1.00  0.00           H  
HETATM   69  H11 UNL     1      -5.888  -1.393  -1.598  1.00  0.00           H  
HETATM   70  H12 UNL     1      -5.811   0.326  -1.976  1.00  0.00           H  
HETATM   71  H13 UNL     1      -8.147  -0.447  -1.943  1.00  0.00           H  
HETATM   72  H14 UNL     1      -7.278   1.862   1.074  1.00  0.00           H  
HETATM   73  H15 UNL     1      -8.686   3.479   2.385  1.00  0.00           H  
HETATM   74  H16 UNL     1     -14.707   3.160   1.610  1.00  0.00           H  
HETATM   75  H17 UNL     1     -13.390   4.378   1.730  1.00  0.00           H  
HETATM   76  H18 UNL     1     -12.823  -0.112  -1.187  1.00  0.00           H  
HETATM   77  H19 UNL     1      -6.963  -0.270   1.780  1.00  0.00           H  
HETATM   78  H20 UNL     1      -8.508  -0.639   3.169  1.00  0.00           H  
HETATM   79  H21 UNL     1      -9.115  -1.351  -0.064  1.00  0.00           H  
HETATM   80  H22 UNL     1      -7.492  -5.617   0.352  1.00  0.00           H  
HETATM   81  H23 UNL     1     -10.344  -3.763  -0.712  1.00  0.00           H  
HETATM   82  H24 UNL     1       1.299  -2.269  -1.071  1.00  0.00           H  
HETATM   83  H25 UNL     1       0.124  -0.697  -2.296  1.00  0.00           H  
HETATM   84  H26 UNL     1       4.209  -2.046  -1.421  1.00  0.00           H  
HETATM   85  H27 UNL     1       4.395  -1.213  -4.120  1.00  0.00           H  
HETATM   86  H28 UNL     1       5.747  -1.546  -3.034  1.00  0.00           H  
HETATM   87  H29 UNL     1       5.849   0.740  -3.979  1.00  0.00           H  
HETATM   88  H30 UNL     1       4.283   1.137  -3.254  1.00  0.00           H  
HETATM   89  H31 UNL     1       5.915   2.989  -2.315  1.00  0.00           H  
HETATM   90  H32 UNL     1       6.152   2.398   0.542  1.00  0.00           H  
HETATM   91  H33 UNL     1       6.841   3.813  -0.318  1.00  0.00           H  
HETATM   92  H34 UNL     1       8.580   2.525   0.750  1.00  0.00           H  
HETATM   93  H35 UNL     1       7.975   1.015  -0.158  1.00  0.00           H  
HETATM   94  H36 UNL     1      12.615   1.048  -1.098  1.00  0.00           H  
HETATM   95  H37 UNL     1      10.106   0.804   0.626  1.00  0.00           H  
HETATM   96  H38 UNL     1      13.806  -0.030  -0.046  1.00  0.00           H  
HETATM   97  H39 UNL     1      15.124  -1.479   1.426  1.00  0.00           H  
HETATM   98  H40 UNL     1      14.146  -2.483   3.430  1.00  0.00           H  
HETATM   99  H41 UNL     1      11.835  -2.054   3.993  1.00  0.00           H  
HETATM  100  H42 UNL     1      10.478  -0.612   2.553  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    4   36
CONECT    3   62   63   64
CONECT    4    5   65   66
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   67
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   68
CONECT   13   14
CONECT   14   15   69   70
CONECT   15   16   30   71
CONECT   16   17
CONECT   17   18   28   72
CONECT   18   19   27
CONECT   19   20   20   73
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   74   75
CONECT   24   25   25
CONECT   25   26   76
CONECT   26   27   27
CONECT   28   29   30   77
CONECT   29   78
CONECT   30   31   79
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   80
CONECT   35   81
CONECT   36   37   38   82
CONECT   37   83
CONECT   38   39   39   40
CONECT   40   41   84
CONECT   41   42   85   86
CONECT   42   43   87   88
CONECT   43   44   44   45
CONECT   45   46   89
CONECT   46   47   90   91
CONECT   47   48   92   93
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   52   94
CONECT   52   53   95
CONECT   53   54   54   58
CONECT   54   55   96
CONECT   55   56   56   97
CONECT   56   57   98
CONECT   57   58   58   99
CONECT   58  100
END

HMDB0303988
     RDKit          3D
(E)-cinnamoyl-CoA
100103  0  0  0  0  0  0  0  0999 V2000
    3.1472   -1.4340    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320   -0.7706    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.7554    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -1.0245    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539   -0.3672    0.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -0.5221    1.5008 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3584    0.9003    1.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -1.1297    3.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534   -1.4316    0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -0.4361   -0.4756 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0466    0.9134   -0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385   -1.1889   -2.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547   -0.1423   -0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1099   -0.4049   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5954   -0.1899   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9273    1.0895   -0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1256    1.2206    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3469    1.9116    1.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4968    2.9697    1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7839    3.3458    1.9124 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5040    2.5294    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8507    2.4669    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7141    3.4106    1.4461 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2809    1.5028    0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3970    0.6274   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0857    0.7010   -0.2396 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5975    1.6274    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9690   -0.1162    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9172   -0.3979    2.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0647   -1.0607    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3133   -2.2051    0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2842   -3.5832    0.2191 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.9594   -3.8851    1.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4168   -4.9234   -0.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5047   -3.2728   -0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -1.2066   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814   -0.4971   -1.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -0.8153   -2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    0.0481   -2.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -1.3386   -2.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377   -0.9359   -3.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840    0.5185   -3.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    0.9335   -1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530    0.0569   -0.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    2.2798   -1.5567 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    2.7280   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    2.0888   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1326    2.5907   -1.5794 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875    2.0512   -1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4560    2.4909   -2.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5544    1.2163   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1442    0.6375    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0191   -0.1926    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3233   -0.4387    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0911   -1.2683    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5601   -1.8437    2.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2410   -1.5967    3.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5151   -0.7854    2.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -0.9298    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -1.4979    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -2.5172    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    1.1361    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    1.1268   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    1.0583    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069   -0.6198    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -2.1365    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -0.5664    3.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -0.9107   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8876   -1.3929   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8107    0.3259   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1474   -0.4469   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2782    1.8617    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6860    3.4787    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7075    3.1598    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3896    4.3778    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8235   -0.1117   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9626   -0.2695    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5082   -0.6391    3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1147   -1.3511   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4920   -5.6173    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3444   -3.7631   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -2.2688   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -0.6967   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -2.0463   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954   -1.2125   -4.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470   -1.5464   -3.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8494    0.7397   -3.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832    1.1371   -3.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152    2.9888   -2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525    2.3976    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8414    3.8127   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5797    2.5249    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754    1.0145   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    1.0479   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1062    0.8039    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8061   -0.0296   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244   -1.4789    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1456   -2.4832    3.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8347   -2.0542    3.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4777   -0.6123    2.5527 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  3
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 30 15  1  0
 58 53  1  0
 27 18  1  0
 27 21  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  8 67  1  0
 12 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 17 72  1  0
 19 73  1  0
 23 74  1  0
 23 75  1  0
 25 76  1  0
 28 77  1  0
 29 78  1  0
 30 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 37 83  1  0
 40 84  1  0
 41 85  1  0
 41 86  1  0
 42 87  1  0
 42 88  1  0
 45 89  1  0
 46 90  1  0
 46 91  1  0
 47 92  1  0
 47 93  1  0
 51 94  1  0
 52 95  1  0
 54 96  1  0
 55 97  1  0
 56 98  1  0
 57 99  1  0
 58100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₃₀H₄₂N₇O₁₇P₃S

Average Molecular Weight

897.68

Monoisotopic Molecular Weight

897.157075088

IUPAC Name

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

Traditional Name

[5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-phenylprop-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-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)C=CC1=CC=CC=C1

InChI Identifier

InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)

InChI Key

JVNVHNHITFVWIX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Heterocyclic fatty acid
Unsaturated fatty acid
Carboxylic acid derivative
Carboxylic acid
Oxirane
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a small molecule (EPOXYOCTA-CPD )

Ontology

Not Available

Exogenous (HMDB: HMDB0303988)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Peanut (FooDB: FOOD00016)
Hazelnut (FooDB: FOOD00376)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

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	0.16	ALOGPS
logP	-3.3	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	202.62 m³·mol⁻¹	ChemAxon
Polarizability	82.77 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
AllCCS	[M+H]+	265.443	32859911
AllCCS	[M+H-H2O]+	265.845	32859911
AllCCS	[M+Na]+	264.89	32859911
AllCCS	[M+NH4]+	265.021	32859911
AllCCS	[M-H]-	258.862	32859911
AllCCS	[M+Na-2H]-	263.463	32859911
AllCCS	[M+HCOO]-	268.538	32859911
DeepCCS	[M+H]+	256.891	30932474
DeepCCS	[M-H]-	254.729	30932474
DeepCCS	[M-2H]-	288.53	30932474
DeepCCS	[M+Na]+	262.95	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-cinnamoyl-CoA 10V, Positive-QTOF	splash10-000i-1912000120-ae810ae8f290c83c22bb	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-cinnamoyl-CoA 20V, Positive-QTOF	splash10-000i-0933000000-74798c5143817a2b94be	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-cinnamoyl-CoA 40V, Positive-QTOF	splash10-000i-2911000000-9fc4b650ee7de69083bd	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-cinnamoyl-CoA 10V, Negative-QTOF	splash10-0059-2911030340-e8d9de13f9485c8d6c42	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-cinnamoyl-CoA 20V, Negative-QTOF	splash10-0059-2900010010-9d7e8df6b4b83f88a97d	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-cinnamoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-058ed7559e363ca76f86	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-cinnamoyl-CoA 10V, Positive-QTOF	splash10-0002-0500000090-9f4c45dbaeff9dccd508	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-cinnamoyl-CoA 20V, Positive-QTOF	splash10-000i-1901000020-b219784bcf8b25ef0f66	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-cinnamoyl-CoA 40V, Positive-QTOF	splash10-0006-0209000000-f6a030c65d1d80d2a84e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-cinnamoyl-CoA 10V, Negative-QTOF	splash10-0002-0000000090-12f964ccebe73fb62e9d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-cinnamoyl-CoA 20V, Negative-QTOF	splash10-0f92-5500000490-350049c969ef0f3ecde8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-cinnamoyl-CoA 40V, Negative-QTOF	splash10-002b-7301310930-23961630bfecfc5b3c34	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030140

KNApSAcK ID

Not Available

Chemspider ID

3671598

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4473289

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

Not Available

Showing metabocard for (E)-cinnamoyl-CoA (HMDB0303988)

MOL for HMDB0303988 ((E)-cinnamoyl-CoA)

3D MOL for HMDB0303988 ((E)-cinnamoyl-CoA)

3D SDF for HMDB0303988 ((E)-cinnamoyl-CoA)

3D-SDF for HMDB0303988 ((E)-cinnamoyl-CoA)

PDB for HMDB0303988 ((E)-cinnamoyl-CoA)

3D PDB for HMDB0303988 ((E)-cinnamoyl-CoA)

SMILES for HMDB0303988 ((E)-cinnamoyl-CoA)

INCHI for HMDB0303988 ((E)-cinnamoyl-CoA)

Structure for HMDB0303988 ((E)-cinnamoyl-CoA)

3D Structure for HMDB0303988 ((E)-cinnamoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra