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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:32:31 UTC

Update Date

2022-03-07 02:54:54 UTC

HMDB ID

HMDB0036405

Secondary Accession Numbers

HMDB36405

Metabolite Identification

Common Name

7-Epizucchini factor A

Description

7-Epizucchini factor A belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 7-Epizucchini factor A has been detected, but not quantified in, fruits. This could make 7-epizucchini factor a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 7-Epizucchini factor A.

Structure

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


  Mrv0541 02241210582D          

 50 56  0  0  0  0            999 V2000
   -1.6261   -1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -3.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -3.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   -3.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -0.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -3.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703   -0.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    1.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -1.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -4.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201   -4.2719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201    1.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    2.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201    3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201    3.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    4.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    3.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  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
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 43  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END

HMDB0036405
     RDKit          3D
7-Epizucchini factor A
109115  0  0  0  0  0  0  0  0999 V2000
    6.1542    1.8654   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667    0.6441   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171   -0.0279    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206   -0.3944    0.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298   -1.0310    1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8052   -1.3201    2.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4577   -1.3457    1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7877   -1.0096   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0196   -1.2905   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9751   -1.9357   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6683   -2.2797    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4274   -1.9927    1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2999   -0.2029   -1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670   -0.4789   -1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -0.8658   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -2.2128   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -1.1313   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -1.1063   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -0.1822    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -0.9910    1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    0.5498    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194    1.3289   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    1.9209   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    1.8334   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    0.8808    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937    1.7098    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956    0.1638    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    1.1784    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    1.6029   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    2.8170   -1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366    0.5078   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997   -0.5824   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632   -0.1253    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063   -0.4394   -0.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0371   -1.2832    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295   -1.8271    1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3796   -1.5583   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8431   -0.9736   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1170   -1.2022   -1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9797   -2.0479   -1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2845   -2.3232   -1.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5213   -2.6530    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2475   -2.4074    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110    1.3222    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3410    1.5019    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752    2.0447   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    1.9065    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098    1.6721    1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    0.4180    1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234    0.4571    2.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    2.4394   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945    2.4703    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578    1.5470   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316   -0.8098    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    0.7870    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0653   -0.4996   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808   -1.0270   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9604   -2.1778   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202   -2.7813    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1846   -2.2636    2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465   -1.1517   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    0.2308   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971   -1.4151   -2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    0.2894   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -2.6096   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -2.1021    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -2.9947   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865   -0.4952   -2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -2.1748   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -2.1517   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -0.8238   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644   -1.9027    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -1.4722    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -0.4855    2.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    2.9796   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    1.3705   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    2.8718   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.7155   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325    2.2212    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    1.2184    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    2.5755    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.3862    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    2.0142   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    1.5860    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    2.4753   -2.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533    3.7157   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    3.0373   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    0.0753   -2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    0.8833   -2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -1.2225   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -1.2362   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199   -0.7024    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1775   -0.2989   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4809   -0.7315   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5179   -2.2492   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0465   -2.6044   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1553   -3.3226    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8601   -2.8609    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1281    2.4977    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0831    0.6503    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4748    1.4642    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7540    2.1020   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796    3.1045   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017    1.4981   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206    3.0285    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    2.5115    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233    1.6358    2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -0.5126    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    1.3656    3.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 22 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 33 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 28  2  1  0
 47 29  1  0
 12  7  1  0
 27 15  1  0
 43 37  1  0
 25 19  1  0
 49 21  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  8 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 20 72  1  0
 20 73  1  0
 20 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 26 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 30 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  0
 38 93  1  0
 39 94  1  0
 41 95  1  0
 41 96  1  0
 42 97  1  0
 43 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 46103  1  0
 46104  1  0
 47105  1  0
 48106  1  0
 48107  1  0
 49108  1  0
 50109  1  0
M  END


  Mrv0541 02241210582D          

 50 56  0  0  0  0            999 V2000
   -1.6261   -1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -3.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -3.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   -3.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -0.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -3.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703   -0.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    1.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -1.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -4.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201   -4.2719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201    1.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    2.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201    3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201    3.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    4.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    3.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  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
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 43  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036405

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(N)C=C2)C(C)(C)C1CC4O

> <INCHI_IDENTIFIER>
InChI=1S/C44H59NO5/c1-39(2)33-25-32(46)36-31(42(33,5)19-18-35(39)50-38(48)29-13-15-30(45)16-14-29)17-20-43(6)34-26-40(3,21-22-41(34,4)23-24-44(36,43)7)27-49-37(47)28-11-9-8-10-12-28/h8-16,32-35,46H,17-27,45H2,1-7H3

> <INCHI_KEY>
PRAFKBSUIBLSSV-UHFFFAOYSA-N

> <FORMULA>
C44H59NO5

> <MOLECULAR_WEIGHT>
681.943

> <EXACT_MASS>
681.439324003

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
80.14132261393692

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-[(benzoyloxy)methyl]-6-hydroxy-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-yl 4-aminobenzoate

> <ALOGPS_LOGP>
7.57

> <JCHEM_LOGP>
9.009574529333332

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.68199174769962

> <JCHEM_PKA_STRONGEST_BASIC>
2.7969860822410726

> <JCHEM_POLAR_SURFACE_AREA>
98.85

> <JCHEM_REFRACTIVITY>
199.2752999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(benzoyloxy)methyl]-6-hydroxy-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl 4-aminobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036405
     RDKit          3D
7-Epizucchini factor A
109115  0  0  0  0  0  0  0  0999 V2000
    6.1542    1.8654   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667    0.6441   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171   -0.0279    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206   -0.3944    0.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298   -1.0310    1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8052   -1.3201    2.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4577   -1.3457    1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7877   -1.0096   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0196   -1.2905   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9751   -1.9357   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6683   -2.2797    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4274   -1.9927    1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2999   -0.2029   -1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670   -0.4789   -1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -0.8658   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -2.2128   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -1.1313   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -1.1063   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -0.1822    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -0.9910    1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    0.5498    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194    1.3289   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    1.9209   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    1.8334   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    0.8808    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937    1.7098    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956    0.1638    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    1.1784    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    1.6029   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    2.8170   -1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366    0.5078   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997   -0.5824   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632   -0.1253    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063   -0.4394   -0.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0371   -1.2832    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295   -1.8271    1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3796   -1.5583   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8431   -0.9736   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1170   -1.2022   -1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9797   -2.0479   -1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2845   -2.3232   -1.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5213   -2.6530    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2475   -2.4074    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110    1.3222    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3410    1.5019    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752    2.0447   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    1.9065    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098    1.6721    1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    0.4180    1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234    0.4571    2.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    2.4394   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945    2.4703    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578    1.5470   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316   -0.8098    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    0.7870    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0653   -0.4996   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808   -1.0270   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9604   -2.1778   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202   -2.7813    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1846   -2.2636    2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465   -1.1517   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    0.2308   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971   -1.4151   -2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    0.2894   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -2.6096   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -2.1021    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -2.9947   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865   -0.4952   -2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -2.1748   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -2.1517   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -0.8238   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644   -1.9027    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -1.4722    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -0.4855    2.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    2.9796   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    1.3705   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    2.8718   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.7155   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325    2.2212    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    1.2184    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    2.5755    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.3862    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    2.0142   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    1.5860    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    2.4753   -2.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533    3.7157   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    3.0373   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    0.0753   -2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    0.8833   -2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -1.2225   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -1.2362   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199   -0.7024    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1775   -0.2989   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4809   -0.7315   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5179   -2.2492   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0465   -2.6044   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1553   -3.3226    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8601   -2.8609    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1281    2.4977    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0831    0.6503    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4748    1.4642    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7540    2.1020   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796    3.1045   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017    1.4981   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206    3.0285    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    2.5115    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233    1.6358    2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -0.5126    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    1.3656    3.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 22 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
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 34 35  1  0
 35 36  2  0
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 39 40  2  0
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 33 44  1  0
 44 45  1  0
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 44 47  1  0
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 28  2  1  0
 47 29  1  0
 12  7  1  0
 27 15  1  0
 43 37  1  0
 25 19  1  0
 49 21  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  8 56  1  0
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 50109  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.035  -3.340   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.035  -4.881   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.702  -5.652   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.371  -4.881   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.371  -3.340   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.702  -2.572   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.962  -5.652   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.293  -4.881   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.293  -3.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.962  -2.572   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.621  -2.572   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.621  -1.038   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.293  -0.272   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.962  -1.038   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.949  -3.340   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.275  -2.572   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.275  -1.038   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.949  -0.272   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.598  -0.272   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.598   1.254   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.275   2.014   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.949   1.254   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.371  -5.652   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.473  -6.988   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.931  -6.988   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.371  -1.798   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.621  -5.652   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.621  -4.113   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.621   0.503   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.598  -1.798   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.504   3.350   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.046   3.350   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.381   2.579   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.705  -4.881   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.040  -5.652   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.705  -3.340   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.374  -4.881   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.715  -5.652   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.715  -7.193   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.374  -7.974   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.040  -7.193   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0     -11.051  -7.974   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       9.715   3.350   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.051   2.579   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.715   4.891   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.051   5.662   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.051   7.204   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.715   7.974   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.381   7.204   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.381   5.662   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   24   25                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   26                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   27                                                  
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   28                                             
CONECT   12   11   13   18   29                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   30                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   31   32                                             
CONECT   22   18   21                                                       
CONECT   23    2   34                                                       
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    5                                                            
CONECT   27    8                                                            
CONECT   28   11                                                            
CONECT   29   12                                                            
CONECT   30   17                                                            
CONECT   31   21                                                            
CONECT   32   21   33                                                       
CONECT   33   32   43                                                       
CONECT   34   23   35   36                                                  
CONECT   35   34   37   41                                                  
CONECT   36   34                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   35   40                                                       
CONECT   42   39                                                            
CONECT   43   33   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   45   49                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

COMPND    HMDB0036405
HETATM    1  C1  UNL     1       6.154   1.865  -0.345  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.267   0.644  -0.048  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.917  -0.028   1.141  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.221  -0.394   0.764  1.00  0.00           O  
HETATM    5  C4  UNL     1       8.130  -1.031   1.567  1.00  0.00           C  
HETATM    6  O2  UNL     1       7.805  -1.320   2.728  1.00  0.00           O  
HETATM    7  C5  UNL     1       9.458  -1.346   1.015  1.00  0.00           C  
HETATM    8  C6  UNL     1       9.788  -1.010  -0.276  1.00  0.00           C  
HETATM    9  C7  UNL     1      11.020  -1.290  -0.828  1.00  0.00           C  
HETATM   10  C8  UNL     1      11.975  -1.936  -0.068  1.00  0.00           C  
HETATM   11  C9  UNL     1      11.668  -2.280   1.221  1.00  0.00           C  
HETATM   12  C10 UNL     1      10.427  -1.993   1.765  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.300  -0.203  -1.279  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.967  -0.479  -1.891  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.918  -0.866  -0.861  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.398  -2.213  -0.298  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.649  -1.131  -1.621  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.413  -1.106  -0.804  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.394  -0.182   0.361  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.505  -0.991   1.611  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.927   0.550   0.438  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.219   1.329  -0.600  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.116   1.921  -1.421  1.00  0.00           C  
HETATM   24  C22 UNL     1       1.234   1.833  -0.859  1.00  0.00           C  
HETATM   25  C23 UNL     1       1.467   0.881   0.257  1.00  0.00           C  
HETATM   26  C24 UNL     1       1.494   1.710   1.539  1.00  0.00           C  
HETATM   27  C25 UNL     1       2.796   0.164   0.201  1.00  0.00           C  
HETATM   28  C26 UNL     1       3.897   1.178   0.231  1.00  0.00           C  
HETATM   29  C27 UNL     1      -2.650   1.603  -0.950  1.00  0.00           C  
HETATM   30  C28 UNL     1      -2.618   2.817  -1.899  1.00  0.00           C  
HETATM   31  C29 UNL     1      -3.237   0.508  -1.801  1.00  0.00           C  
HETATM   32  C30 UNL     1      -3.900  -0.582  -1.039  1.00  0.00           C  
HETATM   33  C31 UNL     1      -4.863  -0.125   0.010  1.00  0.00           C  
HETATM   34  O3  UNL     1      -6.206  -0.439  -0.400  1.00  0.00           O  
HETATM   35  C32 UNL     1      -7.037  -1.283   0.286  1.00  0.00           C  
HETATM   36  O4  UNL     1      -6.630  -1.827   1.338  1.00  0.00           O  
HETATM   37  C33 UNL     1      -8.380  -1.558  -0.183  1.00  0.00           C  
HETATM   38  C34 UNL     1      -8.843  -0.974  -1.329  1.00  0.00           C  
HETATM   39  C35 UNL     1     -10.117  -1.202  -1.825  1.00  0.00           C  
HETATM   40  C36 UNL     1     -10.980  -2.048  -1.162  1.00  0.00           C  
HETATM   41  N1  UNL     1     -12.285  -2.323  -1.609  1.00  0.00           N  
HETATM   42  C37 UNL     1     -10.521  -2.653   0.010  1.00  0.00           C  
HETATM   43  C38 UNL     1      -9.248  -2.407   0.481  1.00  0.00           C  
HETATM   44  C39 UNL     1      -4.811   1.322   0.333  1.00  0.00           C  
HETATM   45  C40 UNL     1      -5.341   1.502   1.762  1.00  0.00           C  
HETATM   46  C41 UNL     1      -5.775   2.045  -0.568  1.00  0.00           C  
HETATM   47  C42 UNL     1      -3.415   1.906   0.278  1.00  0.00           C  
HETATM   48  C43 UNL     1      -2.710   1.672   1.558  1.00  0.00           C  
HETATM   49  C44 UNL     1      -1.847   0.418   1.584  1.00  0.00           C  
HETATM   50  O5  UNL     1      -1.223   0.457   2.833  1.00  0.00           O  
HETATM   51  H1  UNL     1       5.643   2.439  -1.118  1.00  0.00           H  
HETATM   52  H2  UNL     1       6.195   2.470   0.585  1.00  0.00           H  
HETATM   53  H3  UNL     1       7.158   1.547  -0.679  1.00  0.00           H  
HETATM   54  H4  UNL     1       5.332  -0.810   1.612  1.00  0.00           H  
HETATM   55  H5  UNL     1       6.038   0.787   1.914  1.00  0.00           H  
HETATM   56  H6  UNL     1       9.065  -0.500  -0.913  1.00  0.00           H  
HETATM   57  H7  UNL     1      11.281  -1.027  -1.843  1.00  0.00           H  
HETATM   58  H8  UNL     1      12.960  -2.178  -0.461  1.00  0.00           H  
HETATM   59  H9  UNL     1      12.420  -2.781   1.802  1.00  0.00           H  
HETATM   60  H10 UNL     1      10.185  -2.264   2.780  1.00  0.00           H  
HETATM   61  H11 UNL     1       5.846  -1.152  -1.000  1.00  0.00           H  
HETATM   62  H12 UNL     1       5.939   0.231  -2.101  1.00  0.00           H  
HETATM   63  H13 UNL     1       4.097  -1.415  -2.515  1.00  0.00           H  
HETATM   64  H14 UNL     1       3.655   0.289  -2.586  1.00  0.00           H  
HETATM   65  H15 UNL     1       4.271  -2.610  -0.806  1.00  0.00           H  
HETATM   66  H16 UNL     1       3.492  -2.102   0.800  1.00  0.00           H  
HETATM   67  H17 UNL     1       2.591  -2.995  -0.419  1.00  0.00           H  
HETATM   68  H18 UNL     1       1.587  -0.495  -2.538  1.00  0.00           H  
HETATM   69  H19 UNL     1       1.738  -2.175  -2.054  1.00  0.00           H  
HETATM   70  H20 UNL     1       0.143  -2.152  -0.468  1.00  0.00           H  
HETATM   71  H21 UNL     1      -0.419  -0.824  -1.481  1.00  0.00           H  
HETATM   72  H22 UNL     1       1.164  -1.903   1.494  1.00  0.00           H  
HETATM   73  H23 UNL     1      -0.511  -1.472   1.754  1.00  0.00           H  
HETATM   74  H24 UNL     1       0.875  -0.486   2.496  1.00  0.00           H  
HETATM   75  H25 UNL     1      -0.382   2.980  -1.718  1.00  0.00           H  
HETATM   76  H26 UNL     1      -0.147   1.371  -2.408  1.00  0.00           H  
HETATM   77  H27 UNL     1       1.500   2.872  -0.486  1.00  0.00           H  
HETATM   78  H28 UNL     1       1.961   1.715  -1.700  1.00  0.00           H  
HETATM   79  H29 UNL     1       0.533   2.221   1.731  1.00  0.00           H  
HETATM   80  H30 UNL     1       1.962   1.218   2.384  1.00  0.00           H  
HETATM   81  H31 UNL     1       2.181   2.576   1.281  1.00  0.00           H  
HETATM   82  H32 UNL     1       2.867  -0.386   1.190  1.00  0.00           H  
HETATM   83  H33 UNL     1       3.723   2.014  -0.499  1.00  0.00           H  
HETATM   84  H34 UNL     1       3.949   1.586   1.284  1.00  0.00           H  
HETATM   85  H35 UNL     1      -2.040   2.475  -2.783  1.00  0.00           H  
HETATM   86  H36 UNL     1      -2.253   3.716  -1.411  1.00  0.00           H  
HETATM   87  H37 UNL     1      -3.634   3.037  -2.281  1.00  0.00           H  
HETATM   88  H38 UNL     1      -2.408   0.075  -2.395  1.00  0.00           H  
HETATM   89  H39 UNL     1      -3.957   0.883  -2.565  1.00  0.00           H  
HETATM   90  H40 UNL     1      -4.446  -1.223  -1.760  1.00  0.00           H  
HETATM   91  H41 UNL     1      -3.121  -1.236  -0.593  1.00  0.00           H  
HETATM   92  H42 UNL     1      -4.720  -0.702   0.947  1.00  0.00           H  
HETATM   93  H43 UNL     1      -8.178  -0.299  -1.872  1.00  0.00           H  
HETATM   94  H44 UNL     1     -10.481  -0.731  -2.741  1.00  0.00           H  
HETATM   95  H45 UNL     1     -12.518  -2.249  -2.623  1.00  0.00           H  
HETATM   96  H46 UNL     1     -13.046  -2.604  -0.963  1.00  0.00           H  
HETATM   97  H47 UNL     1     -11.155  -3.323   0.565  1.00  0.00           H  
HETATM   98  H48 UNL     1      -8.860  -2.861   1.388  1.00  0.00           H  
HETATM   99  H49 UNL     1      -5.128   2.498   2.170  1.00  0.00           H  
HETATM  100  H50 UNL     1      -5.083   0.650   2.415  1.00  0.00           H  
HETATM  101  H51 UNL     1      -6.475   1.464   1.724  1.00  0.00           H  
HETATM  102  H52 UNL     1      -6.754   2.102  -0.046  1.00  0.00           H  
HETATM  103  H53 UNL     1      -5.480   3.105  -0.754  1.00  0.00           H  
HETATM  104  H54 UNL     1      -6.002   1.498  -1.509  1.00  0.00           H  
HETATM  105  H55 UNL     1      -3.621   3.028   0.259  1.00  0.00           H  
HETATM  106  H56 UNL     1      -1.973   2.511   1.749  1.00  0.00           H  
HETATM  107  H57 UNL     1      -3.323   1.636   2.464  1.00  0.00           H  
HETATM  108  H58 UNL     1      -2.429  -0.513   1.581  1.00  0.00           H  
HETATM  109  H59 UNL     1      -1.170   1.366   3.216  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   13   28
CONECT    3    4   54   55
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   12
CONECT    8    9   56
CONECT    9   10   10   57
CONECT   10   11   58
CONECT   11   12   12   59
CONECT   12   60
CONECT   13   14   61   62
CONECT   14   15   63   64
CONECT   15   16   17   27
CONECT   16   65   66   67
CONECT   17   18   68   69
CONECT   18   19   70   71
CONECT   19   20   21   25
CONECT   20   72   73   74
CONECT   21   22   22   49
CONECT   22   23   29
CONECT   23   24   75   76
CONECT   24   25   77   78
CONECT   25   26   27
CONECT   26   79   80   81
CONECT   27   28   82
CONECT   28   83   84
CONECT   29   30   31   47
CONECT   30   85   86   87
CONECT   31   32   88   89
CONECT   32   33   90   91
CONECT   33   34   44   92
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   38   43
CONECT   38   39   93
CONECT   39   40   40   94
CONECT   40   41   42
CONECT   41   95   96
CONECT   42   43   43   97
CONECT   43   98
CONECT   44   45   46   47
CONECT   45   99  100  101
CONECT   46  102  103  104
CONECT   47   48  105
CONECT   48   49  106  107
CONECT   49   50  108
CONECT   50  109
END

HMDB0036405
     RDKit          3D
7-Epizucchini factor A
109115  0  0  0  0  0  0  0  0999 V2000
    6.1542    1.8654   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667    0.6441   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171   -0.0279    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206   -0.3944    0.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298   -1.0310    1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8052   -1.3201    2.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4577   -1.3457    1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7877   -1.0096   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0196   -1.2905   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9751   -1.9357   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6683   -2.2797    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4274   -1.9927    1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2999   -0.2029   -1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670   -0.4789   -1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -0.8658   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -2.2128   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -1.1313   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -1.1063   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -0.1822    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -0.9910    1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    0.5498    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194    1.3289   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    1.9209   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    1.8334   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    0.8808    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937    1.7098    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956    0.1638    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    1.1784    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    1.6029   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    2.8170   -1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366    0.5078   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997   -0.5824   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632   -0.1253    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063   -0.4394   -0.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0371   -1.2832    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295   -1.8271    1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3796   -1.5583   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8431   -0.9736   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1170   -1.2022   -1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9797   -2.0479   -1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2845   -2.3232   -1.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5213   -2.6530    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2475   -2.4074    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110    1.3222    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3410    1.5019    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752    2.0447   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    1.9065    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098    1.6721    1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    0.4180    1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234    0.4571    2.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    2.4394   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945    2.4703    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578    1.5470   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316   -0.8098    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    0.7870    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0653   -0.4996   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808   -1.0270   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9604   -2.1778   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202   -2.7813    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1846   -2.2636    2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465   -1.1517   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    0.2308   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971   -1.4151   -2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    0.2894   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -2.6096   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -2.1021    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -2.9947   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865   -0.4952   -2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -2.1748   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -2.1517   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -0.8238   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644   -1.9027    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -1.4722    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -0.4855    2.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    2.9796   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    1.3705   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    2.8718   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.7155   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325    2.2212    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    1.2184    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    2.5755    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.3862    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    2.0142   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    1.5860    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    2.4753   -2.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533    3.7157   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    3.0373   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    0.0753   -2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    0.8833   -2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -1.2225   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -1.2362   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199   -0.7024    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1775   -0.2989   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4809   -0.7315   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5179   -2.2492   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0465   -2.6044   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1553   -3.3226    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8601   -2.8609    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1281    2.4977    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0831    0.6503    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4748    1.4642    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7540    2.1020   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796    3.1045   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017    1.4981   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206    3.0285    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    2.5115    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233    1.6358    2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -0.5126    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    1.3656    3.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 22 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 33 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 28  2  1  0
 47 29  1  0
 12  7  1  0
 27 15  1  0
 43 37  1  0
 25 19  1  0
 49 21  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  8 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 20 72  1  0
 20 73  1  0
 20 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 26 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 30 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  0
 38 93  1  0
 39 94  1  0
 41 95  1  0
 41 96  1  0
 42 97  1  0
 43 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 46103  1  0
 46104  1  0
 47105  1  0
 48106  1  0
 48107  1  0
 49108  1  0
 50109  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-[(Benzoyloxy)methyl]-6-hydroxy-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-yl 4-aminobenzoic acid	HMDB

Chemical Formula

C₄₄H₅₉NO₅

Average Molecular Weight

681.943

Monoisotopic Molecular Weight

681.439324003

IUPAC Name

11-[(benzoyloxy)methyl]-6-hydroxy-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-yl 4-aminobenzoate

Traditional Name

11-[(benzoyloxy)methyl]-6-hydroxy-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl 4-aminobenzoate

CAS Registry Number

308811-92-9

SMILES

CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(N)C=C2)C(C)(C)C1CC4O

InChI Identifier

InChI=1S/C44H59NO5/c1-39(2)33-25-32(46)36-31(42(33,5)19-18-35(39)50-38(48)29-13-15-30(45)16-14-29)17-20-43(6)34-26-40(3,21-22-41(34,4)23-24-44(36,43)7)27-49-37(47)28-11-9-8-10-12-28/h8-16,32-35,46H,17-27,45H2,1-7H3

InChI Key

PRAFKBSUIBLSSV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Aminobenzoic acid or derivatives
Benzoate ester
Benzoyl
Aniline or substituted anilines
Dicarboxylic acid or derivatives
Amino acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Alcohol
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036405)

Cellular substructure

Extracellular (HMDB: HMDB0036405)
Membrane (HMDB: HMDB0036405)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036405)

Source

Endogenous

Endogenous (HMDB: HMDB0036405)

Plant

Plant (HMDB: HMDB0036405)
Cucurbitaceae (HMDB: HMDB0036405)

Exogenous

Food

Food (HMDB: HMDB0036405)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036405)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036405)

Nutrient

Nutrient (HMDB: HMDB0036405)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036405)

Emulsifier (HMDB: HMDB0036405)

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
Water Solubility	0.00019 g/L	ALOGPS
logP	7.57	ALOGPS
logP	9.01	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	19.68	ChemAxon
pKa (Strongest Basic)	2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.85 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	199.28 m³·mol⁻¹	ChemAxon
Polarizability	80.14 Å³	ChemAxon
Number of Rings	7	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
DarkChem	[M+H]+	252.029	31661259
DarkChem	[M-H]-	247.611	31661259
DeepCCS	[M+H]+	256.638	30932474
DeepCCS	[M-H]-	254.584	30932474
DeepCCS	[M-2H]-	287.823	30932474
DeepCCS	[M+Na]+	262.452	30932474
AllCCS	[M+H]+	280.8	32859911
AllCCS	[M+H-H2O]+	280.1	32859911
AllCCS	[M+NH4]+	281.4	32859911
AllCCS	[M+Na]+	281.5	32859911
AllCCS	[M-H]-	238.9	32859911
AllCCS	[M+Na-2H]-	243.2	32859911
AllCCS	[M+HCOO]-	248.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Epizucchini factor A	CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(N)C=C2)C(C)(C)C1CC4O	4278.1	Standard polar	33892256
7-Epizucchini factor A	CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(N)C=C2)C(C)(C)C1CC4O	5308.2	Standard non polar	33892256
7-Epizucchini factor A	CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(N)C=C2)C(C)(C)C1CC4O	5700.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Epizucchini factor A,2TMS,isomer #1	CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(N[Si](C)(C)C)C=C2)C(C)(C)C1CC4O[Si](C)(C)C	5528.6	Semi standard non polar	33892256
7-Epizucchini factor A,2TMS,isomer #1	CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(N[Si](C)(C)C)C=C2)C(C)(C)C1CC4O[Si](C)(C)C	4963.7	Standard non polar	33892256
7-Epizucchini factor A,2TMS,isomer #2	CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(C)(C)C1CC4O	5718.1	Semi standard non polar	33892256
7-Epizucchini factor A,2TMS,isomer #2	CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(C)(C)C1CC4O	4891.1	Standard non polar	33892256
7-Epizucchini factor A,3TMS,isomer #1	CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(C)(C)C1CC4O[Si](C)(C)C	5630.5	Semi standard non polar	33892256
7-Epizucchini factor A,3TMS,isomer #1	CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(C)(C)C1CC4O[Si](C)(C)C	4768.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Epizucchini factor A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Epizucchini factor A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Epizucchini factor A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Epizucchini factor A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Epizucchini factor A 10V, Positive-QTOF	splash10-03ec-0400079000-3ccfb30966362f19eccd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Epizucchini factor A 20V, Positive-QTOF	splash10-074l-0800293000-1b207c87c2fdc654e413	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Epizucchini factor A 40V, Positive-QTOF	splash10-0ab9-4901220000-e911d6d5d4bb2508635e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Epizucchini factor A 10V, Negative-QTOF	splash10-001i-1300029000-d09ef5c0834661a751c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Epizucchini factor A 20V, Negative-QTOF	splash10-0fnc-5900034000-565a610019d915484932	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Epizucchini factor A 40V, Negative-QTOF	splash10-00bc-8900110000-7a90a84799f7240545d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Epizucchini factor A 10V, Negative-QTOF	splash10-001i-0000009000-d9e4523e88258d6049d9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Epizucchini factor A 20V, Negative-QTOF	splash10-00c0-9600004000-e7fef5e055633fec9935	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Epizucchini factor A 40V, Negative-QTOF	splash10-002f-9000001000-206471767e8562b3b749	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Epizucchini factor A 10V, Positive-QTOF	splash10-000t-0103296000-434108b0f04bc6cd6b19	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Epizucchini factor A 20V, Positive-QTOF	splash10-05gj-0339554000-51300737ecbfcb43dc09	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Epizucchini factor A 40V, Positive-QTOF	splash10-00di-2911600000-b91d295e95573e780395	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB015284

KNApSAcK ID

Not Available

Chemspider ID

35014140

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751984

PDB ID

Not Available

ChEBI ID

176291

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 7-Epizucchini factor A (HMDB0036405)

MOL for HMDB0036405 (7-Epizucchini factor A)

3D MOL for HMDB0036405 (7-Epizucchini factor A)

3D SDF for HMDB0036405 (7-Epizucchini factor A)

3D-SDF for HMDB0036405 (7-Epizucchini factor A)

PDB for HMDB0036405 (7-Epizucchini factor A)

3D PDB for HMDB0036405 (7-Epizucchini factor A)

SMILES for HMDB0036405 (7-Epizucchini factor A)

INCHI for HMDB0036405 (7-Epizucchini factor A)

Structure for HMDB0036405 (7-Epizucchini factor A)

3D Structure for HMDB0036405 (7-Epizucchini factor A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra