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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:49:23 UTC

Update Date

2021-09-26 23:06:33 UTC

HMDB ID

HMDB0253386

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid

Description

2-{3-[3-(3,4-dimethoxyphenyl)-1-{1-[2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyloxy}propyl]phenoxy}acetic acid belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together. Based on a literature review very few articles have been published on 2-{3-[3-(3,4-dimethoxyphenyl)-1-{1-[2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyloxy}propyl]phenoxy}acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3-{(1r)-3-(3,4-dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112113492D          

 51 54  0  0  0  0            999 V2000
    0.3829   -2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -8.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -9.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829  -10.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -3.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6329   -2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -1.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
  4 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

HMDB0253386
     RDKit          3D
(3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)...
 98101  0  0  0  0  0  0  0  0999 V2000
    6.4467   -2.0826   -3.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3910   -2.0608   -3.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250   -1.5813   -1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -0.3909   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -0.6531   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -0.0327   -2.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256   -1.5069   -1.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -2.3000    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   -3.6873   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -3.9725   -1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -3.0183   -2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -1.6098   -1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -1.1740   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -0.6764    0.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807   -1.2761   -0.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -0.8679    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    0.1848   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183    1.4275   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356    2.5118   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    2.7074   -2.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841    3.7600   -2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1790    4.6458   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0355    5.7055   -1.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5961    6.0106   -2.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    4.4722   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884    5.3660    0.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925    5.1737    2.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480    3.4259    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -2.1117    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -3.2777    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750   -4.4608    1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498   -4.4406    1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640   -3.2809    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569   -3.2947    1.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1165   -4.4725    1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5765   -4.2955    1.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3525   -5.2227    2.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1193   -3.0505    1.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206   -2.1138    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    0.3224   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445    0.6770    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639    1.3575    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8860    1.7065    1.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9460    1.3974    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    1.6939    2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317    2.3793    3.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9767    3.8107    3.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254    1.3704    1.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    1.6668    2.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    1.9400    3.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    0.6748    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3998   -1.7492   -3.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4024   -2.4174   -4.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -2.4002   -3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -2.4391   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5684   -1.2372   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768    0.3511   -2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -1.8837    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -2.2553    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451   -3.9054    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -4.4154    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -3.7328   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -4.9969   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -3.4307   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -3.0793   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -0.8818   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.4881    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317    0.4881    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -0.1574   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    1.7417    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    1.1319   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365    2.0375   -2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473    3.8820   -3.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5827    6.5020   -2.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809    6.7579   -3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8032    5.0969   -3.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    5.3041    2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722    4.1378    2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615    5.8878    2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792    3.3018    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768   -3.3119    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404   -5.3818    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176   -5.3192    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8411   -5.2946    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7397   -4.7423    2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9678   -2.9504    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -1.2086    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170    0.4236   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1952    0.3333    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8135    2.0165    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6550    1.7559   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980    4.1092    4.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055    4.2512    2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    4.1697    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    1.1385    3.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    2.8699    3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    2.0782    4.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    0.4358    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 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
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 16 29  1  0
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 51 98  1  0
M  END


  Mrv1652309112113492D          

 51 54  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253386

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(CC=C)C(=O)N1CCCCC1C(=O)OC(CCC1=CC(OC)=C(OC)C=C1)C1=CC(OCC(O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H47NO11/c1-7-11-29(27-22-34(47-4)37(49-6)35(23-27)48-5)38(43)40-19-9-8-14-30(40)39(44)51-31(26-12-10-13-28(21-26)50-24-36(41)42)17-15-25-16-18-32(45-2)33(20-25)46-3/h7,10,12-13,16,18,20-23,29-31H,1,8-9,11,14-15,17,19,24H2,2-6H3,(H,41,42)

> <INCHI_KEY>
GTVAUHXUMYENSK-UHFFFAOYSA-N

> <FORMULA>
C39H47NO11

> <MOLECULAR_WEIGHT>
705.801

> <EXACT_MASS>
705.314911337

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
75.71107724484085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[3-(3,4-dimethoxyphenyl)-1-{1-[2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyloxy}propyl]phenoxy}acetic acid

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
5.839637917666668

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4412685728163908

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3898330147937594

> <JCHEM_POLAR_SURFACE_AREA>
139.29

> <JCHEM_REFRACTIVITY>
188.6579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(3,4-dimethoxyphenyl)-1-{1-[2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyloxy}propyl]phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253386
     RDKit          3D
(3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)...
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   -1.2768   -3.3119    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404   -5.3818    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176   -5.3192    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8411   -5.2946    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7397   -4.7423    2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9678   -2.9504    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -1.2086    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170    0.4236   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1952    0.3333    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8135    2.0165    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6550    1.7559   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980    4.1092    4.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055    4.2512    2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    4.1697    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    1.1385    3.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    2.8699    3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    2.0782    4.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    0.4358    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 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
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 16 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 33 39  2  0
  4 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  2  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  2  0
 12  7  1  0
 28 19  1  0
 39 29  1  0
 51 40  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 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
 21 73  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
 27 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  1  0
 35 84  1  0
 35 85  1  0
 38 86  1  0
 39 87  1  0
 41 88  1  0
 44 89  1  0
 44 90  1  0
 44 91  1  0
 47 92  1  0
 47 93  1  0
 47 94  1  0
 50 95  1  0
 50 96  1  0
 50 97  1  0
 51 98  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.715  -3.905   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.255  -3.905   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.025  -5.239   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.565  -5.239   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -6.573   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.565  -7.906   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.025  -7.906   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.255  -6.573   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.875  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.645 -10.574   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.875 -11.907   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.645 -13.241   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.875 -14.575   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -14.575   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.565 -13.241   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -11.907   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.645 -15.908   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.875 -17.242   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.645 -18.576   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.185 -18.576   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.875 -19.909   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.185 -10.574   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.955  -9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.495  -9.240   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.185  -7.906   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.645  -7.906   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.875  -6.573   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.645  -5.239   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.185  -5.239   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       9.955  -6.573   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      11.495  -6.573   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.265  -7.906   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.265  -5.239   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.495  -3.905   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.955  -3.905   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.185  -2.572   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.805  -5.239   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.575  -3.905   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.115  -3.905   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.885  -5.239   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.115  -6.573   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.575  -6.573   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      16.885  -7.906   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.115  -9.240   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      18.425  -5.239   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      19.195  -3.905   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.885  -2.572   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      18.425  -2.572   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.335  -3.905   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.875  -3.905   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   50                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   14   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   11   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   34   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   48                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   38                                                       
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   41   47                                                       
CONECT   47   46                                                            
CONECT   48   40   49                                                       
CONECT   49   48                                                            
CONECT   50    4   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

COMPND    HMDB0253386
HETATM    1  C1  UNL     1       6.447  -2.083  -3.972  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.391  -2.061  -3.171  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.525  -1.581  -1.756  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.620  -0.391  -1.513  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.223  -0.653  -1.725  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.674  -0.033  -2.714  1.00  0.00           O  
HETATM    7  N1  UNL     1       2.326  -1.507  -1.013  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.669  -2.300   0.132  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.155  -3.687  -0.048  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.836  -3.972  -1.522  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.759  -3.018  -2.006  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.954  -1.610  -1.507  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.013  -1.174  -0.483  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.365  -0.676   0.607  1.00  0.00           O  
HETATM   15  O3  UNL     1      -1.381  -1.276  -0.630  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.294  -0.868   0.363  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.261   0.185  -0.059  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.518   1.427  -0.492  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.436   2.512  -0.894  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.925   2.707  -2.161  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.784   3.760  -2.454  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.179   4.646  -1.493  1.00  0.00           C  
HETATM   23  O4  UNL     1      -6.036   5.706  -1.758  1.00  0.00           O  
HETATM   24  C19 UNL     1      -6.596   6.011  -2.994  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.699   4.472  -0.202  1.00  0.00           C  
HETATM   26  O5  UNL     1      -5.088   5.366   0.803  1.00  0.00           O  
HETATM   27  C21 UNL     1      -4.592   5.174   2.107  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.848   3.426   0.079  1.00  0.00           C  
HETATM   29  C23 UNL     1      -3.028  -2.112   0.775  1.00  0.00           C  
HETATM   30  C24 UNL     1      -2.369  -3.278   1.012  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.975  -4.461   1.388  1.00  0.00           C  
HETATM   32  C26 UNL     1      -4.350  -4.441   1.528  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.064  -3.281   1.298  1.00  0.00           C  
HETATM   34  O6  UNL     1      -6.457  -3.295   1.449  1.00  0.00           O  
HETATM   35  C28 UNL     1      -7.117  -4.472   1.827  1.00  0.00           C  
HETATM   36  C29 UNL     1      -8.576  -4.296   1.936  1.00  0.00           C  
HETATM   37  O7  UNL     1      -9.353  -5.223   2.263  1.00  0.00           O  
HETATM   38  O8  UNL     1      -9.119  -3.051   1.668  1.00  0.00           O  
HETATM   39  C30 UNL     1      -4.421  -2.114   0.922  1.00  0.00           C  
HETATM   40  C31 UNL     1       4.920   0.322  -0.243  1.00  0.00           C  
HETATM   41  C32 UNL     1       6.245   0.677   0.033  1.00  0.00           C  
HETATM   42  C33 UNL     1       6.564   1.358   1.188  1.00  0.00           C  
HETATM   43  O9  UNL     1       7.886   1.706   1.453  1.00  0.00           O  
HETATM   44  C34 UNL     1       8.946   1.397   0.582  1.00  0.00           C  
HETATM   45  C35 UNL     1       5.583   1.694   2.079  1.00  0.00           C  
HETATM   46  O10 UNL     1       5.932   2.379   3.237  1.00  0.00           O  
HETATM   47  C36 UNL     1       5.977   3.811   3.273  1.00  0.00           C  
HETATM   48  C37 UNL     1       4.225   1.370   1.868  1.00  0.00           C  
HETATM   49  O11 UNL     1       3.263   1.667   2.679  1.00  0.00           O  
HETATM   50  C38 UNL     1       2.273   1.940   3.455  1.00  0.00           C  
HETATM   51  C39 UNL     1       3.967   0.675   0.667  1.00  0.00           C  
HETATM   52  H1  UNL     1       7.400  -1.749  -3.583  1.00  0.00           H  
HETATM   53  H2  UNL     1       6.402  -2.417  -4.989  1.00  0.00           H  
HETATM   54  H3  UNL     1       4.443  -2.400  -3.584  1.00  0.00           H  
HETATM   55  H4  UNL     1       5.385  -2.439  -1.124  1.00  0.00           H  
HETATM   56  H5  UNL     1       6.568  -1.237  -1.623  1.00  0.00           H  
HETATM   57  H6  UNL     1       4.977   0.351  -2.313  1.00  0.00           H  
HETATM   58  H7  UNL     1       2.135  -1.884   1.037  1.00  0.00           H  
HETATM   59  H8  UNL     1       3.733  -2.255   0.438  1.00  0.00           H  
HETATM   60  H9  UNL     1       1.245  -3.905   0.577  1.00  0.00           H  
HETATM   61  H10 UNL     1       2.909  -4.415   0.268  1.00  0.00           H  
HETATM   62  H11 UNL     1       2.751  -3.733  -2.069  1.00  0.00           H  
HETATM   63  H12 UNL     1       1.489  -4.997  -1.615  1.00  0.00           H  
HETATM   64  H13 UNL     1      -0.217  -3.431  -1.646  1.00  0.00           H  
HETATM   65  H14 UNL     1       0.788  -3.079  -3.113  1.00  0.00           H  
HETATM   66  H15 UNL     1       0.830  -0.882  -2.381  1.00  0.00           H  
HETATM   67  H16 UNL     1      -1.786  -0.488   1.275  1.00  0.00           H  
HETATM   68  H17 UNL     1      -3.832   0.488   0.855  1.00  0.00           H  
HETATM   69  H18 UNL     1      -4.005  -0.157  -0.799  1.00  0.00           H  
HETATM   70  H19 UNL     1      -1.889   1.742   0.377  1.00  0.00           H  
HETATM   71  H20 UNL     1      -1.809   1.132  -1.289  1.00  0.00           H  
HETATM   72  H21 UNL     1      -3.637   2.038  -2.931  1.00  0.00           H  
HETATM   73  H22 UNL     1      -5.147   3.882  -3.457  1.00  0.00           H  
HETATM   74  H23 UNL     1      -7.583   6.502  -2.808  1.00  0.00           H  
HETATM   75  H24 UNL     1      -5.981   6.758  -3.513  1.00  0.00           H  
HETATM   76  H25 UNL     1      -6.803   5.097  -3.610  1.00  0.00           H  
HETATM   77  H26 UNL     1      -3.491   5.304   2.057  1.00  0.00           H  
HETATM   78  H27 UNL     1      -4.772   4.138   2.471  1.00  0.00           H  
HETATM   79  H28 UNL     1      -5.062   5.888   2.816  1.00  0.00           H  
HETATM   80  H29 UNL     1      -3.479   3.302   1.095  1.00  0.00           H  
HETATM   81  H30 UNL     1      -1.277  -3.312   0.904  1.00  0.00           H  
HETATM   82  H31 UNL     1      -2.440  -5.382   1.574  1.00  0.00           H  
HETATM   83  H32 UNL     1      -4.918  -5.319   1.818  1.00  0.00           H  
HETATM   84  H33 UNL     1      -6.841  -5.295   1.131  1.00  0.00           H  
HETATM   85  H34 UNL     1      -6.740  -4.742   2.833  1.00  0.00           H  
HETATM   86  H35 UNL     1      -9.968  -2.950   1.121  1.00  0.00           H  
HETATM   87  H36 UNL     1      -4.956  -1.209   0.740  1.00  0.00           H  
HETATM   88  H37 UNL     1       7.017   0.424  -0.668  1.00  0.00           H  
HETATM   89  H38 UNL     1       9.195   0.333   0.514  1.00  0.00           H  
HETATM   90  H39 UNL     1       9.814   2.017   0.893  1.00  0.00           H  
HETATM   91  H40 UNL     1       8.655   1.756  -0.444  1.00  0.00           H  
HETATM   92  H41 UNL     1       5.998   4.109   4.326  1.00  0.00           H  
HETATM   93  H42 UNL     1       5.106   4.251   2.736  1.00  0.00           H  
HETATM   94  H43 UNL     1       6.930   4.170   2.820  1.00  0.00           H  
HETATM   95  H44 UNL     1       1.456   1.138   3.390  1.00  0.00           H  
HETATM   96  H45 UNL     1       1.693   2.870   3.127  1.00  0.00           H  
HETATM   97  H46 UNL     1       2.510   2.078   4.549  1.00  0.00           H  
HETATM   98  H47 UNL     1       2.931   0.436   0.468  1.00  0.00           H  
CONECT    1    2    2   52   53
CONECT    2    3   54
CONECT    3    4   55   56
CONECT    4    5   40   57
CONECT    5    6    6    7
CONECT    7    8   12
CONECT    8    9   58   59
CONECT    9   10   60   61
CONECT   10   11   62   63
CONECT   11   12   64   65
CONECT   12   13   66
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   29   67
CONECT   17   18   68   69
CONECT   18   19   70   71
CONECT   19   20   20   28
CONECT   20   21   72
CONECT   21   22   22   73
CONECT   22   23   25
CONECT   23   24
CONECT   24   74   75   76
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   77   78   79
CONECT   28   80
CONECT   29   30   30   39
CONECT   30   31   81
CONECT   31   32   32   82
CONECT   32   33   83
CONECT   33   34   39   39
CONECT   34   35
CONECT   35   36   84   85
CONECT   36   37   37   38
CONECT   38   86
CONECT   39   87
CONECT   40   41   41   51
CONECT   41   42   88
CONECT   42   43   45   45
CONECT   43   44
CONECT   44   89   90   91
CONECT   45   46   48
CONECT   46   47
CONECT   47   92   93   94
CONECT   48   49   51   51
CONECT   49   50
CONECT   50   95   96   97
CONECT   51   98
END

HMDB0253386
     RDKit          3D
(3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)...
 98101  0  0  0  0  0  0  0  0999 V2000
    6.4467   -2.0826   -3.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3910   -2.0608   -3.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250   -1.5813   -1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -0.3909   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -0.6531   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -0.0327   -2.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256   -1.5069   -1.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -2.3000    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   -3.6873   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -3.9725   -1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -3.0183   -2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -1.6098   -1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -1.1740   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -0.6764    0.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807   -1.2761   -0.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -0.8679    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    0.1848   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183    1.4275   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356    2.5118   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    2.7074   -2.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841    3.7600   -2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1790    4.6458   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0355    5.7055   -1.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5961    6.0106   -2.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    4.4722   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884    5.3660    0.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925    5.1737    2.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480    3.4259    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -2.1117    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -3.2777    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750   -4.4608    1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498   -4.4406    1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640   -3.2809    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569   -3.2947    1.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1165   -4.4725    1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5765   -4.2955    1.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3525   -5.2227    2.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1193   -3.0505    1.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206   -2.1138    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    0.3224   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445    0.6770    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639    1.3575    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8860    1.7065    1.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9460    1.3974    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    1.6939    2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317    2.3793    3.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9767    3.8107    3.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254    1.3704    1.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    1.6668    2.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    1.9400    3.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    0.6748    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3998   -1.7492   -3.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4024   -2.4174   -4.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -2.4002   -3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -2.4391   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5684   -1.2372   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768    0.3511   -2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -1.8837    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -2.2553    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451   -3.9054    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -4.4154    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -3.7328   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -4.9969   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -3.4307   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -3.0793   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -0.8818   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.4881    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317    0.4881    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -0.1574   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    1.7417    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    1.1319   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365    2.0375   -2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473    3.8820   -3.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5827    6.5020   -2.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809    6.7579   -3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8032    5.0969   -3.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    5.3041    2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722    4.1378    2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615    5.8878    2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792    3.3018    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768   -3.3119    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404   -5.3818    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176   -5.3192    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8411   -5.2946    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7397   -4.7423    2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9678   -2.9504    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -1.2086    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170    0.4236   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1952    0.3333    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8135    2.0165    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6550    1.7559   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980    4.1092    4.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055    4.2512    2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    4.1697    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    1.1385    3.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    2.8699    3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    2.0782    4.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    0.4358    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  1  0
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 34 35  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{3-[3-(3,4-dimethoxyphenyl)-1-{1-[2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyloxy}propyl]phenoxy}acetate	Generator
(3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetate	Generator

Chemical Formula

C₃₉H₄₇NO₁₁

Average Molecular Weight

705.801

Monoisotopic Molecular Weight

705.314911337

IUPAC Name

2-{3-[3-(3,4-dimethoxyphenyl)-1-{1-[2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyloxy}propyl]phenoxy}acetic acid

Traditional Name

3-[3-(3,4-dimethoxyphenyl)-1-{1-[2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidine-2-carbonyloxy}propyl]phenoxyacetic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)C(CC=C)C(=O)N1CCCCC1C(=O)OC(CCC1=CC(OC)=C(OC)C=C1)C1=CC(OCC(O)=O)=CC=C1

InChI Identifier

InChI=1S/C39H47NO11/c1-7-11-29(27-22-34(47-4)37(49-6)35(23-27)48-5)38(43)40-19-9-8-14-30(40)39(44)51-31(26-12-10-13-28(21-26)50-24-36(41)42)17-15-25-16-18-32(45-2)33(20-25)46-3/h7,10,12-13,16,18,20-23,29-31H,1,8-9,11,14-15,17,19,24H2,2-6H3,(H,41,42)

InChI Key

GTVAUHXUMYENSK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Not Available

Direct Parent

Linear 1,3-diarylpropanoids

Alternative Parents

Substituents

Linear 1,3-diarylpropanoid
Alpha-amino acid ester
Phenoxyacetate
O-dimethoxybenzene
Dimethoxybenzene
Phenylacetamide
Benzyloxycarbonyl
Alpha-amino acid or derivatives
Piperidinecarboxylic acid
N-acyl-piperidine
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Piperidine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.22	ALOGPS
logP	5.84	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	139.29 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	188.66 m³·mol⁻¹	ChemAxon
Polarizability	75.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	249.72	30932474
DeepCCS	[M-H]-	247.73	30932474
DeepCCS	[M-2H]-	280.968	30932474
DeepCCS	[M+Na]+	255.591	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid	COC1=CC(=CC(OC)=C1OC)C(CC=C)C(=O)N1CCCCC1C(=O)OC(CCC1=CC(OC)=C(OC)C=C1)C1=CC(OCC(O)=O)=CC=C1	5965.5	Standard polar	33892256
(3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid	COC1=CC(=CC(OC)=C1OC)C(CC=C)C(=O)N1CCCCC1C(=O)OC(CCC1=CC(OC)=C(OC)C=C1)C1=CC(OCC(O)=O)=CC=C1	4935.0	Standard non polar	33892256
(3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid	COC1=CC(=CC(OC)=C1OC)C(CC=C)C(=O)N1CCCCC1C(=O)OC(CCC1=CC(OC)=C(OC)C=C1)C1=CC(OCC(O)=O)=CC=C1	4974.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - (3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid 10V, Positive-QTOF	splash10-0ab9-0180226900-4c667ce5791d270356d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid 20V, Positive-QTOF	splash10-00ea-1490217200-0c4630a77a63e43f80d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid 40V, Positive-QTOF	splash10-00e9-2790001100-8479d7cae95dc17b17c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid 10V, Negative-QTOF	splash10-0udi-0214514900-7e0e1d1084ea028bf146	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid 20V, Negative-QTOF	splash10-0c04-4142329100-8a43df9a16406aa72628	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid 40V, Negative-QTOF	splash10-0i00-5246349500-b73b861b21c5ad4a5126	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid (HMDB0253386)

MOL for HMDB0253386 ((3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid)

3D MOL for HMDB0253386 ((3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid)

3D SDF for HMDB0253386 ((3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid)

3D-SDF for HMDB0253386 ((3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid)

PDB for HMDB0253386 ((3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid)

3D PDB for HMDB0253386 ((3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid)

SMILES for HMDB0253386 ((3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid)

INCHI for HMDB0253386 ((3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid)

Structure for HMDB0253386 ((3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid)

3D Structure for HMDB0253386 ((3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra