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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:36:08 UTC

Update Date

2021-09-23 03:36:08 UTC

HMDB ID

HMDB0301913

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cinnamoyl-CoA

Description

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. Cinnamoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Cinnamoyl-coa can be found in sorghum, which makes cinnamoyl-coa a potential biomarker for the consumption of this food product. Cinnamoyl-Coenzyme A is an intermediate in the phenylpropanoids metabolic pathway .

Structure

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

 
  Mrv0541 02241220442D          
 
 58 61  0  0  1  0            999 V2000
   17.5208  -11.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1730  -12.3970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0861  -11.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5208  -10.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9121  -13.1361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5208  -11.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0861  -10.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3905  -11.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8252   -9.7884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1296  -13.1361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3904  -13.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8687  -12.3535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3905   -9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6949  -11.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6948  -13.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0861  -12.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6949  -10.1796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3905   -8.9623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8252  -13.7012    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.9993  -12.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239  -12.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0427  -13.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8252  -14.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7385  -12.6578    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7385  -14.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7385  -11.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8689  -12.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7385  -16.0054    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.5645  -16.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7391  -16.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9124  -16.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2601  -15.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9557  -16.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6513  -15.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9557  -16.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9557  -15.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3469  -16.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6513  -14.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0426  -15.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3469  -16.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7382  -16.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4338  -15.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1294  -16.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8250  -15.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1294  -16.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5207  -16.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2162  -15.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9118  -16.0054    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.6721  -15.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4371  -15.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2021  -15.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6637  -14.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9684  -15.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9683  -16.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7333  -17.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4984  -16.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4984  -15.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7333  -15.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  6  0  0  0
 12 16  1  1  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 49 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
M  END

HMDB0301913
     RDKit          3D
Cinnamoyl-CoA
100103  0  0  0  0  0  0  0  0999 V2000
    0.4085   -1.1706   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -0.6253    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -1.5745    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    0.7395    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    0.6664    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312    2.1502   -0.2104 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7666    2.0758   -1.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    3.4060   -0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    2.6361    0.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    1.7083    1.9667 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2427    0.4973    2.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    2.7025    3.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7426    1.2603    1.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8595    0.0786    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2540   -0.4232    0.9099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0852    0.4437    0.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0816   -0.4116   -0.2667 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0873    0.2011   -1.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7617   -0.2687   -2.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6455    0.6494   -2.5325 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5593    1.7443   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2589    2.9303   -1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2730    3.2252   -2.7015 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9250    3.8419   -0.7973 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9634    3.5532    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3059    2.3883    0.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5867    1.4329   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1643   -1.3557   -1.0554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7959   -2.4367   -1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1767   -1.6561    0.0508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4585   -2.8120    0.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2835   -3.9577    0.8516 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.6423   -5.1018   -0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -3.4282    0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2134   -4.6827    2.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -0.6839    1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603   -0.1565    3.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.1506    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887    0.2990    2.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -0.1105    0.2217 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038   -0.0655   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -0.9127   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321   -0.6789   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    0.2393    0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9869   -1.6482   -0.8767 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644   -1.5249   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1651   -2.6823   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4399   -2.5406   -2.4294 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028   -1.1398   -2.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6346   -0.7266   -3.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1966   -0.5007   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9608    0.5378   -1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6812    1.2309   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4425    2.3520   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1356    3.0116    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0732    2.5493    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3229    1.4353    1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6350    0.7884    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -1.7325   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -0.3093   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -1.7814   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -1.2291    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -1.6242    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040   -2.5613    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    1.2310    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709    1.3217    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405    3.2239    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915    3.5861    3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499   -0.7414    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273    0.2641    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7712   -0.6223    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4816   -0.9248    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5744   -1.2542   -2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1597    2.7034   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1336    3.9422   -3.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7389    4.3027    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7041   -0.7278   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5720   -2.5419   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1748   -1.7221   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989   -3.1346    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6345   -4.1420    3.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -1.8136    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    0.8309    3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    0.5085    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.9707   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258   -0.4096   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   -0.7991   -2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -2.0138   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8330   -2.4328   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459   -1.5756    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7656   -0.5890   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1445   -2.6525   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405   -3.6115   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0787   -0.9159   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0715    0.9329   -2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4782    2.6989   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7112    3.8915   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6195    3.0913    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2931    1.0948    2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0581   -0.0804    0.8794 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
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 58100  1  0
M  END

 
  Mrv0541 02241220442D          
 
 58 61  0  0  1  0            999 V2000
   17.5208  -11.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1730  -12.3970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0861  -11.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5208  -10.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9121  -13.1361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5208  -11.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0861  -10.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3905  -11.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8252   -9.7884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1296  -13.1361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3904  -13.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8687  -12.3535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.2601  -15.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9557  -16.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6513  -15.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9557  -15.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3469  -16.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6513  -14.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0426  -15.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3469  -16.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7382  -16.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4338  -15.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1294  -16.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8250  -15.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1294  -16.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5207  -16.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2162  -15.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9118  -16.0054    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.6721  -15.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4371  -15.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2021  -15.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6637  -14.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7333  -17.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7333  -15.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  6  0  0  0
 12 16  1  1  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 49 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301913

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)\C=C\C1=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)/b9-8+/t19-,23-,24-,25?,29-/m1/s1

> <INCHI_KEY>
JVNVHNHITFVWIX-WAFZYBDGSA-N

> <FORMULA>
C30H42N7O17P3S

> <MOLECULAR_WEIGHT>
897.677

> <EXACT_MASS>
897.157073179

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
81.99935470305101

> <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[3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-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>
-4.382445562299685

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.67877117985815

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
202.62419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301913
     RDKit          3D
Cinnamoyl-CoA
100103  0  0  0  0  0  0  0  0999 V2000
    0.4085   -1.1706   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -0.6253    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -1.5745    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    0.7395    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    0.6664    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312    2.1502   -0.2104 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7666    2.0758   -1.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    3.4060   -0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    2.6361    0.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    1.7083    1.9667 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2427    0.4973    2.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    2.7025    3.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7426    1.2603    1.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8595    0.0786    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2540   -0.4232    0.9099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0852    0.4437    0.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0816   -0.4116   -0.2667 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0873    0.2011   -1.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7617   -0.2687   -2.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6455    0.6494   -2.5325 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5593    1.7443   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2589    2.9303   -1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2730    3.2252   -2.7015 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9250    3.8419   -0.7973 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9634    3.5532    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3059    2.3883    0.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5867    1.4329   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1643   -1.3557   -1.0554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7959   -2.4367   -1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1767   -1.6561    0.0508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4585   -2.8120    0.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2835   -3.9577    0.8516 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.6423   -5.1018   -0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -3.4282    0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2134   -4.6827    2.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -0.6839    1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603   -0.1565    3.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.1506    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887    0.2990    2.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -0.1105    0.2217 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038   -0.0655   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -0.9127   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321   -0.6789   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    0.2393    0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9869   -1.6482   -0.8767 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644   -1.5249   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1651   -2.6823   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4399   -2.5406   -2.4294 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028   -1.1398   -2.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6346   -0.7266   -3.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1966   -0.5007   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9608    0.5378   -1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6812    1.2309   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4425    2.3520   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1356    3.0116    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0732    2.5493    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3229    1.4353    1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6350    0.7884    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -1.7325   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -0.3093   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -1.7814   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -1.2291    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -1.6242    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040   -2.5613    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    1.2310    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709    1.3217    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405    3.2239    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915    3.5861    3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499   -0.7414    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273    0.2641    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7712   -0.6223    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4816   -0.9248    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5744   -1.2542   -2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1597    2.7034   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1336    3.9422   -3.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7389    4.3027    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7041   -0.7278   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5720   -2.5419   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1748   -1.7221   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989   -3.1346    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6345   -4.1420    3.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -1.8136    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    0.8309    3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    0.5085    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.9707   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258   -0.4096   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   -0.7991   -2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -2.0138   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8330   -2.4328   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459   -1.5756    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7656   -0.5890   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1445   -2.6525   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405   -3.6115   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0787   -0.9159   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0715    0.9329   -2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4782    2.6989   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7112    3.8915   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6195    3.0913    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2931    1.0948    2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0581   -0.0804    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 58100  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      32.706 -20.544   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      32.056 -23.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.027 -20.544   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.706 -19.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.569 -24.521   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      30.839 -22.248   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      30.027 -19.002   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      28.729 -21.274   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      31.407 -18.272   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      30.109 -24.521   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      32.462 -25.738   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      29.621 -23.060   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.729 -18.272   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.430 -20.544   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      29.297 -25.576   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      28.161 -22.654   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      27.430 -19.002   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      28.729 -16.730   0.000  0.00  0.00           N+0
HETATM   19  P   UNK     0      27.674 -25.576   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      26.132 -23.628   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      27.671 -24.196   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      26.213 -25.576   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      27.674 -27.118   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      23.779 -23.628   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      23.779 -26.793   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      23.779 -22.167   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      22.155 -23.628   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      23.779 -29.877   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      25.320 -29.877   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      23.780 -31.662   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      22.236 -29.877   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      26.619 -29.065   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.917 -29.877   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.216 -29.065   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.917 -31.175   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.917 -28.335   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.514 -29.877   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      29.216 -27.605   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      31.813 -29.065   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      30.514 -31.338   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      33.111 -29.877   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.410 -29.065   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      35.708 -29.877   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      37.007 -29.065   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      35.708 -31.338   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      38.305 -29.877   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      39.604 -29.065   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0      40.902 -29.877   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      42.321 -29.021   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      43.749 -29.845   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      45.177 -29.021   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      42.306 -27.372   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      46.608 -29.847   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      46.607 -31.494   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      48.036 -32.319   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      49.464 -31.494   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      49.464 -29.847   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      48.036 -29.022   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2   12                                                       
CONECT    7    3   13    9                                                  
CONECT    8    3   14                                                       
CONECT    9    4    7                                                       
CONECT   10    5   15   12                                                  
CONECT   11    5                                                            
CONECT   12    6   16   10                                                  
CONECT   13    7   17   18                                                  
CONECT   14    8   17                                                       
CONECT   15   10   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   14                                                       
CONECT   18   13                                                            
CONECT   19   15   21   22   23                                             
CONECT   20   16   24                                                       
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   19                                                            
CONECT   24   20   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   32                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33   37   38                                                  
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   34   39   40                                                  
CONECT   38   34                                                            
CONECT   39   37   41                                                       
CONECT   40   37                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   46                                                       
CONECT   45   43                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50   53                                                       
CONECT   52   49                                                            
CONECT   53   51   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   53                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

COMPND    HMDB0301913
HETATM    1  C1  UNL     1       0.408  -1.171  -0.344  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.127  -0.625   1.041  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.971  -1.574   1.592  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.469   0.739   0.862  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.665   0.666   0.145  1.00  0.00           O  
HETATM    6  P1  UNL     1      -2.331   2.150  -0.210  1.00  0.00           P  
HETATM    7  O2  UNL     1      -2.767   2.076  -1.697  1.00  0.00           O  
HETATM    8  O3  UNL     1      -1.149   3.406  -0.160  1.00  0.00           O  
HETATM    9  O4  UNL     1      -3.606   2.636   0.696  1.00  0.00           O  
HETATM   10  P2  UNL     1      -4.104   1.708   1.967  1.00  0.00           P  
HETATM   11  O5  UNL     1      -3.243   0.497   2.144  1.00  0.00           O  
HETATM   12  O6  UNL     1      -4.033   2.703   3.366  1.00  0.00           O  
HETATM   13  O7  UNL     1      -5.743   1.260   1.795  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.860   0.079   1.097  1.00  0.00           C  
HETATM   15  C6  UNL     1      -7.254  -0.423   0.910  1.00  0.00           C  
HETATM   16  O8  UNL     1      -8.085   0.444   0.223  1.00  0.00           O  
HETATM   17  C7  UNL     1      -9.082  -0.412  -0.267  1.00  0.00           C  
HETATM   18  N1  UNL     1     -10.087   0.201  -1.049  1.00  0.00           N  
HETATM   19  C8  UNL     1     -10.762  -0.269  -2.121  1.00  0.00           C  
HETATM   20  N2  UNL     1     -11.646   0.649  -2.532  1.00  0.00           N  
HETATM   21  C9  UNL     1     -11.559   1.744  -1.725  1.00  0.00           C  
HETATM   22  C10 UNL     1     -12.259   2.930  -1.760  1.00  0.00           C  
HETATM   23  N3  UNL     1     -13.273   3.225  -2.702  1.00  0.00           N  
HETATM   24  N4  UNL     1     -11.925   3.842  -0.797  1.00  0.00           N  
HETATM   25  C11 UNL     1     -10.963   3.553   0.108  1.00  0.00           C  
HETATM   26  N5  UNL     1     -10.306   2.388   0.108  1.00  0.00           N  
HETATM   27  C12 UNL     1     -10.587   1.433  -0.821  1.00  0.00           C  
HETATM   28  C13 UNL     1      -8.164  -1.356  -1.055  1.00  0.00           C  
HETATM   29  O9  UNL     1      -8.796  -2.437  -1.583  1.00  0.00           O  
HETATM   30  C14 UNL     1      -7.177  -1.656   0.051  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.458  -2.812   0.731  1.00  0.00           O  
HETATM   32  P3  UNL     1      -6.284  -3.958   0.852  1.00  0.00           P  
HETATM   33  O11 UNL     1      -6.642  -5.102  -0.102  1.00  0.00           O  
HETATM   34  O12 UNL     1      -4.743  -3.428   0.369  1.00  0.00           O  
HETATM   35  O13 UNL     1      -6.213  -4.683   2.390  1.00  0.00           O  
HETATM   36  C15 UNL     1       1.270  -0.684   1.957  1.00  0.00           C  
HETATM   37  O14 UNL     1       0.960  -0.156   3.203  1.00  0.00           O  
HETATM   38  C16 UNL     1       2.575  -0.151   1.507  1.00  0.00           C  
HETATM   39  O15 UNL     1       3.289   0.299   2.499  1.00  0.00           O  
HETATM   40  N6  UNL     1       3.032  -0.111   0.222  1.00  0.00           N  
HETATM   41  C17 UNL     1       3.504  -0.065  -1.078  1.00  0.00           C  
HETATM   42  C18 UNL     1       4.696  -0.913  -1.376  1.00  0.00           C  
HETATM   43  C19 UNL     1       5.932  -0.679  -0.656  1.00  0.00           C  
HETATM   44  O16 UNL     1       6.228   0.239   0.132  1.00  0.00           O  
HETATM   45  N7  UNL     1       6.987  -1.648  -0.877  1.00  0.00           N  
HETATM   46  C20 UNL     1       8.264  -1.525  -0.200  1.00  0.00           C  
HETATM   47  C21 UNL     1       9.165  -2.682  -0.625  1.00  0.00           C  
HETATM   48  S1  UNL     1       9.440  -2.541  -2.429  1.00  0.00           S  
HETATM   49  C22 UNL     1      10.503  -1.140  -2.735  1.00  0.00           C  
HETATM   50  O17 UNL     1      10.635  -0.727  -3.898  1.00  0.00           O  
HETATM   51  C23 UNL     1      11.197  -0.501  -1.603  1.00  0.00           C  
HETATM   52  C24 UNL     1      11.961   0.538  -1.744  1.00  0.00           C  
HETATM   53  C25 UNL     1      12.681   1.231  -0.691  1.00  0.00           C  
HETATM   54  C26 UNL     1      13.442   2.352  -0.952  1.00  0.00           C  
HETATM   55  C27 UNL     1      14.136   3.012   0.057  1.00  0.00           C  
HETATM   56  C28 UNL     1      14.073   2.549   1.357  1.00  0.00           C  
HETATM   57  C29 UNL     1      13.323   1.435   1.640  1.00  0.00           C  
HETATM   58  C30 UNL     1      12.635   0.788   0.613  1.00  0.00           C  
HETATM   59  H1  UNL     1      -0.469  -1.733  -0.690  1.00  0.00           H  
HETATM   60  H2  UNL     1       0.526  -0.309  -1.044  1.00  0.00           H  
HETATM   61  H3  UNL     1       1.312  -1.781  -0.413  1.00  0.00           H  
HETATM   62  H4  UNL     1      -1.204  -1.229   2.613  1.00  0.00           H  
HETATM   63  H5  UNL     1      -1.820  -1.624   0.920  1.00  0.00           H  
HETATM   64  H6  UNL     1      -0.504  -2.561   1.697  1.00  0.00           H  
HETATM   65  H7  UNL     1      -0.647   1.231   1.815  1.00  0.00           H  
HETATM   66  H8  UNL     1       0.271   1.322   0.257  1.00  0.00           H  
HETATM   67  H9  UNL     1      -0.440   3.224   0.474  1.00  0.00           H  
HETATM   68  H10 UNL     1      -4.391   3.586   3.184  1.00  0.00           H  
HETATM   69  H11 UNL     1      -5.250  -0.741   1.528  1.00  0.00           H  
HETATM   70  H12 UNL     1      -5.427   0.264   0.081  1.00  0.00           H  
HETATM   71  H13 UNL     1      -7.771  -0.622   1.881  1.00  0.00           H  
HETATM   72  H14 UNL     1      -9.482  -0.925   0.632  1.00  0.00           H  
HETATM   73  H15 UNL     1     -10.574  -1.254  -2.546  1.00  0.00           H  
HETATM   74  H16 UNL     1     -14.160   2.703  -2.644  1.00  0.00           H  
HETATM   75  H17 UNL     1     -13.134   3.942  -3.422  1.00  0.00           H  
HETATM   76  H18 UNL     1     -10.739   4.303   0.842  1.00  0.00           H  
HETATM   77  H19 UNL     1      -7.704  -0.728  -1.853  1.00  0.00           H  
HETATM   78  H20 UNL     1      -8.572  -2.542  -2.539  1.00  0.00           H  
HETATM   79  H21 UNL     1      -6.175  -1.722  -0.388  1.00  0.00           H  
HETATM   80  H22 UNL     1      -4.299  -3.135   1.228  1.00  0.00           H  
HETATM   81  H23 UNL     1      -6.635  -4.142   3.090  1.00  0.00           H  
HETATM   82  H24 UNL     1       1.415  -1.814   2.193  1.00  0.00           H  
HETATM   83  H25 UNL     1       0.814   0.831   3.172  1.00  0.00           H  
HETATM   84  H26 UNL     1       4.167   0.508   0.645  1.00  0.00           H  
HETATM   85  H27 UNL     1       3.741   0.971  -1.487  1.00  0.00           H  
HETATM   86  H28 UNL     1       2.726  -0.410  -1.852  1.00  0.00           H  
HETATM   87  H29 UNL     1       4.894  -0.799  -2.481  1.00  0.00           H  
HETATM   88  H30 UNL     1       4.432  -2.014  -1.241  1.00  0.00           H  
HETATM   89  H31 UNL     1       6.833  -2.433  -1.514  1.00  0.00           H  
HETATM   90  H32 UNL     1       8.146  -1.576   0.888  1.00  0.00           H  
HETATM   91  H33 UNL     1       8.766  -0.589  -0.527  1.00  0.00           H  
HETATM   92  H34 UNL     1      10.144  -2.653  -0.124  1.00  0.00           H  
HETATM   93  H35 UNL     1       8.640  -3.612  -0.382  1.00  0.00           H  
HETATM   94  H36 UNL     1      11.079  -0.916  -0.618  1.00  0.00           H  
HETATM   95  H37 UNL     1      12.071   0.933  -2.755  1.00  0.00           H  
HETATM   96  H38 UNL     1      13.478   2.699  -1.980  1.00  0.00           H  
HETATM   97  H39 UNL     1      14.711   3.892  -0.227  1.00  0.00           H  
HETATM   98  H40 UNL     1      14.619   3.091   2.116  1.00  0.00           H  
HETATM   99  H41 UNL     1      13.293   1.095   2.661  1.00  0.00           H  
HETATM  100  H42 UNL     1      12.058  -0.080   0.879  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

HMDB0301913
     RDKit          3D
Cinnamoyl-CoA
100103  0  0  0  0  0  0  0  0999 V2000
    0.4085   -1.1706   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -0.6253    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -1.5745    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    0.7395    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    0.6664    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312    2.1502   -0.2104 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7666    2.0758   -1.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    3.4060   -0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    2.6361    0.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    1.7083    1.9667 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2427    0.4973    2.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    2.7025    3.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7426    1.2603    1.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8595    0.0786    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2540   -0.4232    0.9099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0852    0.4437    0.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0816   -0.4116   -0.2667 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0873    0.2011   -1.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7617   -0.2687   -2.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6455    0.6494   -2.5325 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5593    1.7443   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2589    2.9303   -1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2730    3.2252   -2.7015 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9250    3.8419   -0.7973 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9634    3.5532    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3059    2.3883    0.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5867    1.4329   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1643   -1.3557   -1.0554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7959   -2.4367   -1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1767   -1.6561    0.0508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4585   -2.8120    0.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2835   -3.9577    0.8516 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.6423   -5.1018   -0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -3.4282    0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2134   -4.6827    2.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -0.6839    1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603   -0.1565    3.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.1506    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887    0.2990    2.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -0.1105    0.2217 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038   -0.0655   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -0.9127   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321   -0.6789   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    0.2393    0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9869   -1.6482   -0.8767 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644   -1.5249   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1651   -2.6823   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4399   -2.5406   -2.4294 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028   -1.1398   -2.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6346   -0.7266   -3.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1966   -0.5007   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9608    0.5378   -1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6812    1.2309   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4425    2.3520   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1356    3.0116    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0732    2.5493    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3229    1.4353    1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6350    0.7884    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -1.7325   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -0.3093   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -1.7814   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -1.2291    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -1.6242    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040   -2.5613    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    1.2310    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709    1.3217    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405    3.2239    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915    3.5861    3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499   -0.7414    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273    0.2641    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7712   -0.6223    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4816   -0.9248    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5744   -1.2542   -2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1597    2.7034   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1336    3.9422   -3.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7389    4.3027    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7041   -0.7278   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5720   -2.5419   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1748   -1.7221   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989   -3.1346    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6345   -4.1420    3.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -1.8136    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    0.8309    3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    0.5085    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.9707   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258   -0.4096   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   -0.7991   -2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -2.0138   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8330   -2.4328   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459   -1.5756    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7656   -0.5890   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1445   -2.6525   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405   -3.6115   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0787   -0.9159   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0715    0.9329   -2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4782    2.6989   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7112    3.8915   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6195    3.0913    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2931    1.0948    2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0581   -0.0804    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 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  1
 17 72  1  1
 19 73  1  0
 23 74  1  0
 23 75  1  0
 25 76  1  0
 28 77  1  6
 29 78  1  0
 30 79  1  6
 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-({[({[(2R,3S,4R,5R)-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-{[(2E)-3-phenylprop-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidate	Generator
4-({[({[(2R,3S,4R,5R)-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-{[(2E)-3-phenylprop-2-enoyl]sulphanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidate	Generator
4-({[({[(2R,3S,4R,5R)-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-{[(2E)-3-phenylprop-2-enoyl]sulphanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid	Generator

Chemical Formula

C₃₀H₄₂N₇O₁₇P₃S

Average Molecular Weight

897.677

Monoisotopic Molecular Weight

897.157073179

IUPAC Name

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

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-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

OC(C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)\C=C\C1=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)/b9-8+/t19-,23-,24-,25?,29-/m1/s1

InChI Key

JVNVHNHITFVWIX-WAFZYBDGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2-enoyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Cinnamic acid or derivatives
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Styrene
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Fatty amide
Monocyclic benzene moiety
Phosphoric acid ester
Alkyl phosphate
Benzenoid
Imidolactam
Pyrimidine
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Azole
Amino acid or derivatives
Carbothioic s-ester
Thiocarboxylic acid ester
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Organosulfur compound
Primary amine
Organopnictogen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Monolignols (C00540 )

Ontology

Not Available

Cereal and cereal product

Cereal

Sorghum (FooDB: FOOD00177)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Flavonoid Biosynthesis (PathBank: SMP0012021)
Stilbenoid, Diarylheptanoid, and Gingerol Biosynthesis (PathBank: SMP0063461)

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	-4.4	ChemAxon
logS	-2.5	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	202.62 m³·mol⁻¹	ChemAxon
Polarizability	82 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]+	255.217	30932474
DeepCCS	[M-H]-	253.449	30932474
DeepCCS	[M-2H]-	287.487	30932474
DeepCCS	[M+Na]+	261.502	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 - Cinnamoyl-CoA 10V, Positive-QTOF	splash10-000i-1981000220-e5c24678432db32ed518	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamoyl-CoA 20V, Positive-QTOF	splash10-052r-0971000000-b83bb92cd9ae837f246b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamoyl-CoA 40V, Positive-QTOF	splash10-000i-1940000000-933a1dd0ccc04d912cc8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamoyl-CoA 10V, Negative-QTOF	splash10-0059-2910031340-4b7203cc32c6b1b514fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamoyl-CoA 20V, Negative-QTOF	splash10-003r-2901110010-6b1dc13e1238df5378ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamoyl-CoA 40V, Negative-QTOF	splash10-056r-6900100000-29ebeca27be02d7e2b74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 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 - Cinnamoyl-CoA 20V, Positive-QTOF	splash10-000i-1901000020-d69543903cd65328fb59	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamoyl-CoA 40V, Positive-QTOF	splash10-0006-1209000000-bd3974f74b3a80b9b09a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamoyl-CoA 10V, Negative-QTOF	splash10-0006-0000000090-d6e41ff1e0f00ee79fd5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamoyl-CoA 20V, Negative-QTOF	splash10-0fbd-5500000590-97ef21a6b3ab468dd15b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamoyl-CoA 40V, Negative-QTOF	splash10-004j-9202320810-4b577e56c10416c80fa8	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

FDB001607

KNApSAcK ID

Not Available

Chemspider ID

4444058

KEGG Compound ID

C00540

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280356

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 Cinnamoyl-CoA (HMDB0301913)

MOL for HMDB0301913 (Cinnamoyl-CoA)

3D MOL for HMDB0301913 (Cinnamoyl-CoA)

3D SDF for HMDB0301913 (Cinnamoyl-CoA)

3D-SDF for HMDB0301913 (Cinnamoyl-CoA)

PDB for HMDB0301913 (Cinnamoyl-CoA)

3D PDB for HMDB0301913 (Cinnamoyl-CoA)

SMILES for HMDB0301913 (Cinnamoyl-CoA)

INCHI for HMDB0301913 (Cinnamoyl-CoA)

Structure for HMDB0301913 (Cinnamoyl-CoA)

3D Structure for HMDB0301913 (Cinnamoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra