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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:13:21 UTC

Update Date

2022-03-07 02:56:18 UTC

HMDB ID

HMDB0039694

Secondary Accession Numbers

HMDB39694

Metabolite Identification

Common Name

Physagulin G

Description

Physagulin G belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Physagulin G is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241207442D          

 51 57  0  0  0  0            999 V2000
    2.3120   -1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   -4.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   -3.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -4.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096   -3.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096   -3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -2.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -1.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012   -3.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -1.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012   -0.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -1.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -3.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384   -2.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -3.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -4.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -5.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -1.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384   -1.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -1.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -2.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   -3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   -2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662    1.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662    2.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    3.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    3.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662    4.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    3.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    3.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951    4.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096    3.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662    5.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    2.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -3.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -4.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -2.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 47  1  0  0  0  0
 15 48  1  0  0  0  0
 48 16  1  0  0  0  0
 13 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END

HMDB0039694
     RDKit          3D
Physagulin G
101107  0  0  0  0  0  0  0  0999 V2000
   -4.4033   -1.8941   -4.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -0.7435   -3.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169    0.3017   -4.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -0.7642   -2.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    0.2674   -1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -0.2746   -1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -1.5701   -0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -0.5026   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -0.4361    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -1.4623    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    0.9234    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    0.9169    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    0.6414    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743    0.3188    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250    0.0592    0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026   -0.2377    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1031    0.6904    1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738    0.5777    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7962    1.7388    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1030    2.9238    0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7029   -0.7022    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6020   -0.8736   -0.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7409   -1.8420    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4535   -2.9786    0.9827 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538   -1.6628    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815   -2.3589    0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    0.6783   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591    0.4058   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    0.9983   -1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    1.0325   -2.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    1.2497   -0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -0.2505    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613    0.5180    1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676   -1.5108    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -1.6096    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9731   -0.4480   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    0.8321   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8942    1.7851   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002    2.1860   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9127    3.0548   -1.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0252    0.9377   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2565    0.4210   -1.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3357    1.2472    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1589    0.0452    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6267   -1.1647    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1908   -1.3426    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710   -2.5025    0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227   -0.1418    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906    0.2307    2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605    0.6907   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    1.9533   -0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962   -1.7004   -4.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481   -2.1591   -5.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893   -2.7634   -3.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829    1.0947   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660    0.0834   -2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -0.7184    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159   -2.4898    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -1.2962   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -1.4855    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    1.7212    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    1.9113    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    0.1825    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    1.1672    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -0.5548    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6972   -0.1753    2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2830    0.4314   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3645    1.5895   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5540    1.7551    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    3.2062    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2241   -0.6687    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3875   -1.6617   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743   -2.0741   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8043   -3.7229    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7294   -2.1766    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -2.2889   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359    1.1179   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    0.4465   -2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2905   -0.6215   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912    0.5106    2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    0.0297    2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    1.5941    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -2.3336    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -1.7889    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786   -2.4967   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633   -1.8994    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2431   -0.6400   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289    1.2994    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972    2.7138   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0849    1.2651   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565    2.6372    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8604    3.9855   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7961    1.1195   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9061    1.9079   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2323    1.8675    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2280    0.1697    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2942   -2.0265    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775   -0.1985    2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2170    1.3506    2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0456   -0.1432    2.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    2.5747    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
  8 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 37 50  1  0
 50 51  1  0
 50  5  1  0
  8  6  1  0
 31 11  1  0
 50 32  1  0
 25 16  1  0
 48 36  1  0
 48 41  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  6 56  1  0
  9 57  1  0
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 18 67  1  0
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 44 96  1  0
 45 97  1  0
 49 98  1  0
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 49100  1  0
 51101  1  0
M  END


  Mrv0541 02241207442D          

 51 57  0  0  0  0            999 V2000
    2.3120   -1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   -4.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   -3.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -4.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7405   -1.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -3.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384   -2.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -3.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -4.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -5.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2384   -1.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -1.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -2.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3822   -2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6662    4.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0387   -2.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 34  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 47  1  0  0  0  0
 15 48  1  0  0  0  0
 48 16  1  0  0  0  0
 13 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039694

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C1CC(COC2OC(CO)C(O)C(O)C2O)=C(C)C(=O)O1)C12OC1C(OC(C)=O)C1(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O15/c1-15-18(14-47-31-27(43)26(42)25(41)22(13-37)50-31)11-21(49-30(15)44)16(2)36-29(51-36)28(48-17(3)38)35(46)20-12-24(40)34(45)9-6-7-23(39)33(34,5)19(20)8-10-32(35,36)4/h6-7,16,19-22,24-29,31,37,40-43,45-46H,8-14H2,1-5H3

> <INCHI_KEY>
LBNOIKRBLYMNFW-UHFFFAOYSA-N

> <FORMULA>
C36H50O15

> <MOLECULAR_WEIGHT>
722.7732

> <EXACT_MASS>
722.31497093

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
74.08925545573163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,16,17-trihydroxy-7,11-dimethyl-6-{1-[5-methyl-6-oxo-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl}-12-oxo-5-oxapentacyclo[8.8.0.0²,⁷.0⁴,⁶.0¹¹,¹⁶]octadec-13-en-3-yl acetate

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-0.8658213410000021

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.743425750600572

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.114388186599882

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835523173056

> <JCHEM_POLAR_SURFACE_AREA>
242.26999999999998

> <JCHEM_REFRACTIVITY>
172.84740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,16,17-trihydroxy-7,11-dimethyl-6-{1-[5-methyl-6-oxo-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-12-oxo-5-oxapentacyclo[8.8.0.0²,⁷.0⁴,⁶.0¹¹,¹⁶]octadec-13-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039694
     RDKit          3D
Physagulin G
101107  0  0  0  0  0  0  0  0999 V2000
   -4.4033   -1.8941   -4.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -0.7435   -3.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169    0.3017   -4.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -0.7642   -2.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    0.2674   -1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -0.2746   -1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -1.5701   -0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -0.5026   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -0.4361    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -1.4623    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    0.9234    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    0.9169    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    0.6414    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743    0.3188    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250    0.0592    0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026   -0.2377    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1031    0.6904    1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738    0.5777    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7962    1.7388    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1030    2.9238    0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7029   -0.7022    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6020   -0.8736   -0.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7409   -1.8420    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4535   -2.9786    0.9827 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538   -1.6628    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815   -2.3589    0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    0.6783   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591    0.4058   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    0.9983   -1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    1.0325   -2.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    1.2497   -0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -0.2505    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613    0.5180    1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676   -1.5108    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -1.6096    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9731   -0.4480   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    0.8321   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8942    1.7851   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002    2.1860   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9127    3.0548   -1.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0252    0.9377   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2565    0.4210   -1.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3357    1.2472    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1589    0.0452    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6267   -1.1647    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1908   -1.3426    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710   -2.5025    0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227   -0.1418    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906    0.2307    2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605    0.6907   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    1.9533   -0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962   -1.7004   -4.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481   -2.1591   -5.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893   -2.7634   -3.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829    1.0947   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660    0.0834   -2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -0.7184    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159   -2.4898    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -1.2962   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -1.4855    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    1.7212    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    1.9113    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    0.1825    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    1.1672    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -0.5548    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6972   -0.1753    2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2830    0.4314   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3645    1.5895   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5540    1.7551    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    3.2062    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2241   -0.6687    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3875   -1.6617   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743   -2.0741   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8043   -3.7229    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7294   -2.1766    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -2.2889   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359    1.1179   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    0.4465   -2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2905   -0.6215   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912    0.5106    2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    0.0297    2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    1.5941    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -2.3336    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -1.7889    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786   -2.4967   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633   -1.8994    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2431   -0.6400   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289    1.2994    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972    2.7138   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0849    1.2651   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565    2.6372    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8604    3.9855   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7961    1.1195   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9061    1.9079   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2323    1.8675    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2280    0.1697    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2942   -2.0265    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775   -0.1985    2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2170    1.3506    2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0456   -0.1432    2.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    2.5747    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 51101  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  O   UNK     0       4.316  -1.977   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.002  -1.177   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.039   0.360   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.392   1.103   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.426   2.637   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.447  -8.829   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.447  -7.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.782  -8.057   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.111  -7.287   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.111  -5.746   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.782  -4.976   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.782  -3.436   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.496  -6.920   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.018  -5.454   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.924  -4.209   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.018  -2.961   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.496  -1.498   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.466  -0.353   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.056   1.036   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.704   0.300   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.669  -1.243   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.982  -2.043   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.286  -6.509   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.445  -4.976   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.780  -5.746   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.780  -7.287   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.112  -8.057   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.112  -9.597   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.286  -1.906   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.445  -3.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.780  -2.666   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.112  -3.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.112  -4.976   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.447  -5.746   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.447  -4.209   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.110   3.437   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.110   4.977   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.444   5.747   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.444   7.287   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.110   8.057   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.777   7.287   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.777   5.747   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.778   8.057   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.111   7.287   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.110   9.597   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.443   8.057   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.443   4.977   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.552  -2.800   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.036  -6.920   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.806  -8.253   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.806  -5.586   0.000  0.00  0.00           O+0
CONECT    1    2   21                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4   36                                                       
CONECT    6    7                                                            
CONECT    7    6    8   27   34                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   34                                                  
CONECT   12   11                                                            
CONECT   13   14   49                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16   48                                                  
CONECT   16   15   17   30   48                                             
CONECT   17    2   16   18                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20    4   19   21                                                  
CONECT   21    1   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   14   23   25   30                                             
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27    7   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   16   24   29   31                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   25   32   34                                                  
CONECT   34    7   11   33   35                                             
CONECT   35   34                                                            
CONECT   36    5   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   37   47                                                  
CONECT   43   39   44                                                       
CONECT   44   43                                                            
CONECT   45   40                                                            
CONECT   46   41                                                            
CONECT   47   42                                                            
CONECT   48   15   16                                                       
CONECT   49   13   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

COMPND    HMDB0039694
HETATM    1  C1  UNL     1      -4.403  -1.894  -4.066  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.628  -0.744  -3.535  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.417   0.302  -4.227  1.00  0.00           O  
HETATM    4  O2  UNL     1      -3.100  -0.764  -2.252  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.366   0.267  -1.682  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.948  -0.275  -1.440  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.943  -1.570  -0.970  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.788  -0.503  -0.024  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.485  -0.436   0.736  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.435  -1.462   0.157  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.186   0.923   0.623  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.440   0.917   1.401  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.682   0.641   0.625  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.874   0.319   1.423  1.00  0.00           C  
HETATM   15  O4  UNL     1       6.025   0.059   0.749  1.00  0.00           O  
HETATM   16  C12 UNL     1       7.103  -0.238   1.579  1.00  0.00           C  
HETATM   17  O5  UNL     1       8.103   0.690   1.491  1.00  0.00           O  
HETATM   18  C13 UNL     1       8.874   0.578   0.357  1.00  0.00           C  
HETATM   19  C14 UNL     1       9.796   1.739   0.173  1.00  0.00           C  
HETATM   20  O6  UNL     1       9.103   2.924   0.066  1.00  0.00           O  
HETATM   21  C15 UNL     1       9.703  -0.702   0.528  1.00  0.00           C  
HETATM   22  O7  UNL     1      10.602  -0.874  -0.502  1.00  0.00           O  
HETATM   23  C16 UNL     1       8.741  -1.842   0.541  1.00  0.00           C  
HETATM   24  O8  UNL     1       9.453  -2.979   0.983  1.00  0.00           O  
HETATM   25  C17 UNL     1       7.554  -1.663   1.406  1.00  0.00           C  
HETATM   26  O9  UNL     1       6.481  -2.359   0.825  1.00  0.00           O  
HETATM   27  C18 UNL     1       3.723   0.678  -0.683  1.00  0.00           C  
HETATM   28  C19 UNL     1       4.959   0.406  -1.482  1.00  0.00           C  
HETATM   29  C20 UNL     1       2.493   0.998  -1.417  1.00  0.00           C  
HETATM   30  O10 UNL     1       2.542   1.032  -2.691  1.00  0.00           O  
HETATM   31  O11 UNL     1       1.338   1.250  -0.730  1.00  0.00           O  
HETATM   32  C21 UNL     1      -2.135  -0.250   0.666  1.00  0.00           C  
HETATM   33  C22 UNL     1      -1.961   0.518   1.962  1.00  0.00           C  
HETATM   34  C23 UNL     1      -2.868  -1.511   0.902  1.00  0.00           C  
HETATM   35  C24 UNL     1      -4.281  -1.610   0.548  1.00  0.00           C  
HETATM   36  C25 UNL     1      -4.973  -0.448  -0.050  1.00  0.00           C  
HETATM   37  C26 UNL     1      -4.201   0.832  -0.052  1.00  0.00           C  
HETATM   38  C27 UNL     1      -4.894   1.785  -1.026  1.00  0.00           C  
HETATM   39  C28 UNL     1      -6.200   2.186  -0.338  1.00  0.00           C  
HETATM   40  O12 UNL     1      -6.913   3.055  -1.175  1.00  0.00           O  
HETATM   41  C29 UNL     1      -7.025   0.938  -0.200  1.00  0.00           C  
HETATM   42  O13 UNL     1      -7.257   0.421  -1.472  1.00  0.00           O  
HETATM   43  C30 UNL     1      -8.336   1.247   0.443  1.00  0.00           C  
HETATM   44  C31 UNL     1      -9.159   0.045   0.646  1.00  0.00           C  
HETATM   45  C32 UNL     1      -8.627  -1.165   0.676  1.00  0.00           C  
HETATM   46  C33 UNL     1      -7.191  -1.343   0.506  1.00  0.00           C  
HETATM   47  O14 UNL     1      -6.771  -2.503   0.290  1.00  0.00           O  
HETATM   48  C34 UNL     1      -6.323  -0.142   0.599  1.00  0.00           C  
HETATM   49  C35 UNL     1      -6.191   0.231   2.048  1.00  0.00           C  
HETATM   50  C36 UNL     1      -2.761   0.691  -0.320  1.00  0.00           C  
HETATM   51  O15 UNL     1      -2.160   1.953  -0.089  1.00  0.00           O  
HETATM   52  H1  UNL     1      -5.496  -1.700  -4.050  1.00  0.00           H  
HETATM   53  H2  UNL     1      -4.048  -2.159  -5.088  1.00  0.00           H  
HETATM   54  H3  UNL     1      -4.189  -2.763  -3.410  1.00  0.00           H  
HETATM   55  H4  UNL     1      -2.283   1.095  -2.427  1.00  0.00           H  
HETATM   56  H5  UNL     1      -0.166   0.083  -2.112  1.00  0.00           H  
HETATM   57  H6  UNL     1       0.344  -0.718   1.794  1.00  0.00           H  
HETATM   58  H7  UNL     1       1.016  -2.490   0.249  1.00  0.00           H  
HETATM   59  H8  UNL     1       1.633  -1.296  -0.916  1.00  0.00           H  
HETATM   60  H9  UNL     1       2.407  -1.485   0.697  1.00  0.00           H  
HETATM   61  H10 UNL     1       0.517   1.721   1.047  1.00  0.00           H  
HETATM   62  H11 UNL     1       2.607   1.911   1.903  1.00  0.00           H  
HETATM   63  H12 UNL     1       2.397   0.182   2.232  1.00  0.00           H  
HETATM   64  H13 UNL     1       4.988   1.167   2.169  1.00  0.00           H  
HETATM   65  H14 UNL     1       4.626  -0.555   2.104  1.00  0.00           H  
HETATM   66  H15 UNL     1       6.697  -0.175   2.633  1.00  0.00           H  
HETATM   67  H16 UNL     1       8.283   0.431  -0.574  1.00  0.00           H  
HETATM   68  H17 UNL     1      10.364   1.589  -0.778  1.00  0.00           H  
HETATM   69  H18 UNL     1      10.554   1.755   0.987  1.00  0.00           H  
HETATM   70  H19 UNL     1       8.844   3.206   0.979  1.00  0.00           H  
HETATM   71  H20 UNL     1      10.224  -0.669   1.522  1.00  0.00           H  
HETATM   72  H21 UNL     1      10.387  -1.662  -1.078  1.00  0.00           H  
HETATM   73  H22 UNL     1       8.474  -2.074  -0.528  1.00  0.00           H  
HETATM   74  H23 UNL     1       8.804  -3.723   0.931  1.00  0.00           H  
HETATM   75  H24 UNL     1       7.729  -2.177   2.393  1.00  0.00           H  
HETATM   76  H25 UNL     1       6.611  -2.289  -0.155  1.00  0.00           H  
HETATM   77  H26 UNL     1       5.736   1.118  -1.220  1.00  0.00           H  
HETATM   78  H27 UNL     1       4.708   0.446  -2.577  1.00  0.00           H  
HETATM   79  H28 UNL     1       5.290  -0.622  -1.270  1.00  0.00           H  
HETATM   80  H29 UNL     1      -2.991   0.511   2.430  1.00  0.00           H  
HETATM   81  H30 UNL     1      -1.317   0.030   2.691  1.00  0.00           H  
HETATM   82  H31 UNL     1      -1.753   1.594   1.797  1.00  0.00           H  
HETATM   83  H32 UNL     1      -2.305  -2.334   0.361  1.00  0.00           H  
HETATM   84  H33 UNL     1      -2.686  -1.789   1.987  1.00  0.00           H  
HETATM   85  H34 UNL     1      -4.479  -2.497  -0.130  1.00  0.00           H  
HETATM   86  H35 UNL     1      -4.863  -1.899   1.477  1.00  0.00           H  
HETATM   87  H36 UNL     1      -5.243  -0.640  -1.133  1.00  0.00           H  
HETATM   88  H37 UNL     1      -4.329   1.299   0.953  1.00  0.00           H  
HETATM   89  H38 UNL     1      -4.297   2.714  -1.133  1.00  0.00           H  
HETATM   90  H39 UNL     1      -5.085   1.265  -1.981  1.00  0.00           H  
HETATM   91  H40 UNL     1      -5.956   2.637   0.626  1.00  0.00           H  
HETATM   92  H41 UNL     1      -6.860   3.986  -0.881  1.00  0.00           H  
HETATM   93  H42 UNL     1      -7.796   1.119  -1.960  1.00  0.00           H  
HETATM   94  H43 UNL     1      -8.906   1.908  -0.274  1.00  0.00           H  
HETATM   95  H44 UNL     1      -8.232   1.868   1.365  1.00  0.00           H  
HETATM   96  H45 UNL     1     -10.228   0.170   0.774  1.00  0.00           H  
HETATM   97  H46 UNL     1      -9.294  -2.026   0.832  1.00  0.00           H  
HETATM   98  H47 UNL     1      -5.277  -0.198   2.505  1.00  0.00           H  
HETATM   99  H48 UNL     1      -6.217   1.351   2.192  1.00  0.00           H  
HETATM  100  H49 UNL     1      -7.046  -0.143   2.662  1.00  0.00           H  
HETATM  101  H50 UNL     1      -2.776   2.575   0.330  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   50   55
CONECT    6    7    8   56
CONECT    7    8
CONECT    8    9   32
CONECT    9   10   11   57
CONECT   10   58   59   60
CONECT   11   12   31   61
CONECT   12   13   62   63
CONECT   13   14   27   27
CONECT   14   15   64   65
CONECT   15   16
CONECT   16   17   25   66
CONECT   17   18
CONECT   18   19   21   67
CONECT   19   20   68   69
CONECT   20   70
CONECT   21   22   23   71
CONECT   22   72
CONECT   23   24   25   73
CONECT   24   74
CONECT   25   26   75
CONECT   26   76
CONECT   27   28   29
CONECT   28   77   78   79
CONECT   29   30   30   31
CONECT   32   33   34   50
CONECT   33   80   81   82
CONECT   34   35   83   84
CONECT   35   36   85   86
CONECT   36   37   48   87
CONECT   37   38   50   88
CONECT   38   39   89   90
CONECT   39   40   41   91
CONECT   40   92
CONECT   41   42   43   48
CONECT   42   93
CONECT   43   44   94   95
CONECT   44   45   45   96
CONECT   45   46   97
CONECT   46   47   47   48
CONECT   48   49
CONECT   49   98   99  100
CONECT   50   51
CONECT   51  101
END

HMDB0039694
     RDKit          3D
Physagulin G
101107  0  0  0  0  0  0  0  0999 V2000
   -4.4033   -1.8941   -4.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -0.7435   -3.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169    0.3017   -4.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -0.7642   -2.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    0.2674   -1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -0.2746   -1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -1.5701   -0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -0.5026   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -0.4361    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -1.4623    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    0.9234    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    0.9169    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    0.6414    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743    0.3188    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250    0.0592    0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026   -0.2377    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1031    0.6904    1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738    0.5777    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7962    1.7388    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1030    2.9238    0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7029   -0.7022    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6020   -0.8736   -0.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7409   -1.8420    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4535   -2.9786    0.9827 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538   -1.6628    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815   -2.3589    0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    0.6783   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591    0.4058   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    0.9983   -1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    1.0325   -2.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    1.2497   -0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -0.2505    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613    0.5180    1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676   -1.5108    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -1.6096    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9731   -0.4480   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    0.8321   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8942    1.7851   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002    2.1860   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9127    3.0548   -1.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0252    0.9377   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2565    0.4210   -1.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3357    1.2472    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1589    0.0452    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6267   -1.1647    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1908   -1.3426    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710   -2.5025    0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227   -0.1418    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906    0.2307    2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605    0.6907   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    1.9533   -0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962   -1.7004   -4.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481   -2.1591   -5.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893   -2.7634   -3.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829    1.0947   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660    0.0834   -2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -0.7184    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159   -2.4898    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -1.2962   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -1.4855    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    1.7212    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    1.9113    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    0.1825    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    1.1672    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -0.5548    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6972   -0.1753    2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2830    0.4314   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3645    1.5895   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5540    1.7551    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    3.2062    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2241   -0.6687    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3875   -1.6617   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743   -2.0741   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8043   -3.7229    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7294   -2.1766    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -2.2889   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359    1.1179   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    0.4465   -2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2905   -0.6215   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912    0.5106    2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    0.0297    2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    1.5941    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -2.3336    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -1.7889    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786   -2.4967   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633   -1.8994    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2431   -0.6400   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289    1.2994    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972    2.7138   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0849    1.2651   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565    2.6372    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8604    3.9855   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7961    1.1195   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9061    1.9079   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2323    1.8675    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2280    0.1697    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2942   -2.0265    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775   -0.1985    2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2170    1.3506    2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0456   -0.1432    2.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    2.5747    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
  8 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 37 50  1  0
 50 51  1  0
 50  5  1  0
  8  6  1  0
 31 11  1  0
 50 32  1  0
 25 16  1  0
 48 36  1  0
 48 41  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  6 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 14 64  1  0
 14 65  1  0
 16 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 25 75  1  0
 26 76  1  0
 28 77  1  0
 28 78  1  0
 28 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 42 93  1  0
 43 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 49 98  1  0
 49 99  1  0
 49100  1  0
 51101  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,16,17-Trihydroxy-7,11-dimethyl-6-{1-[5-methyl-6-oxo-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl}-12-oxo-5-oxapentacyclo[8.8.0.0²,⁷.0⁴,⁶.0¹¹,¹⁶]octadec-13-en-3-yl acetic acid	Generator

Chemical Formula

C₃₆H₅₀O₁₅

Average Molecular Weight

722.7732

Monoisotopic Molecular Weight

722.31497093

IUPAC Name

2,16,17-trihydroxy-7,11-dimethyl-6-{1-[5-methyl-6-oxo-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl}-12-oxo-5-oxapentacyclo[8.8.0.0²,⁷.0⁴,⁶.0¹¹,¹⁶]octadec-13-en-3-yl acetate

Traditional Name

2,16,17-trihydroxy-7,11-dimethyl-6-{1-[5-methyl-6-oxo-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-12-oxo-5-oxapentacyclo[8.8.0.0²,⁷.0⁴,⁶.0¹¹,¹⁶]octadec-13-en-3-yl acetate

CAS Registry Number

148076-22-6

SMILES

CC(C1CC(COC2OC(CO)C(O)C(O)C2O)=C(C)C(=O)O1)C12OC1C(OC(C)=O)C1(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC21C

InChI Identifier

InChI=1S/C36H50O15/c1-15-18(14-47-31-27(43)26(42)25(41)22(13-37)50-31)11-21(49-30(15)44)16(2)36-29(51-36)28(48-17(3)38)35(46)20-12-24(40)34(45)9-6-7-23(39)33(34,5)19(20)8-10-32(35,36)4/h6-7,16,19-22,24-29,31,37,40-43,45-46H,8-14H2,1-5H3

InChI Key

LBNOIKRBLYMNFW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0039694)
Cell membrane (HMDB: HMDB0039694)

Biofluid or Excreta

Urine (HMDB: HMDB0039694)

Tissue substructure

Hepatic tissue (HMDB: HMDB0039694)

Cellular substructure

Extracellular (HMDB: HMDB0039694)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039694)

Source

Endogenous

Endogenous (HMDB: HMDB0039694)

Plant

Plant (HMDB: HMDB0039694)

Animal

Animal (HMDB: HMDB0039694)

Exogenous

Food

Food (HMDB: HMDB0039694)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039694)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039694)

Cellular process

Cell signaling (HMDB: HMDB0039694)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039694)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039694)

Nutrient

Nutrient (HMDB: HMDB0039694)

Molecular messenger

Signaling molecule (HMDB: HMDB0039694)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039694)

Emulsifier (HMDB: HMDB0039694)

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	0.75 g/L	ALOGPS
logP	0.24	ALOGPS
logP	-0.87	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	242.27 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	172.85 m³·mol⁻¹	ChemAxon
Polarizability	74.09 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]+	261.963	31661259
DarkChem	[M-H]-	245.985	31661259
DeepCCS	[M-2H]-	286.549	30932474
DeepCCS	[M+Na]+	260.738	30932474
AllCCS	[M+H]+	252.6	32859911
AllCCS	[M+H-H2O]+	252.1	32859911
AllCCS	[M+NH4]+	252.9	32859911
AllCCS	[M+Na]+	253.1	32859911
AllCCS	[M-H]-	249.4	32859911
AllCCS	[M+Na-2H]-	253.7	32859911
AllCCS	[M+HCOO]-	258.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Physagulin G	CC(C1CC(COC2OC(CO)C(O)C(O)C2O)=C(C)C(=O)O1)C12OC1C(OC(C)=O)C1(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC21C	4253.1	Standard polar	33892256
Physagulin G	CC(C1CC(COC2OC(CO)C(O)C(O)C2O)=C(C)C(=O)O1)C12OC1C(OC(C)=O)C1(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC21C	4668.1	Standard non polar	33892256
Physagulin G	CC(C1CC(COC2OC(CO)C(O)C(O)C2O)=C(C)C(=O)O1)C12OC1C(OC(C)=O)C1(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC21C	5586.8	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 - Physagulin G GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin G GC-MS (TMS_2_18) - 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 - Physagulin G 10V, Positive-QTOF	splash10-0c03-0001167900-0a2fed2d6852b7873125	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin G 20V, Positive-QTOF	splash10-06r6-0201192200-ddc4c639b1af37c38c79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin G 40V, Positive-QTOF	splash10-0006-9623484200-574b3e2bb420e47e48c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin G 10V, Negative-QTOF	splash10-05i0-4301049800-98eb05d8852b267c0cbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin G 20V, Negative-QTOF	splash10-0bt9-9600114300-374abbdc5f9b93af76ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin G 40V, Negative-QTOF	splash10-0a4i-9100000000-0159828ef1431c87edd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin G 10V, Positive-QTOF	splash10-0096-0000290300-e460c10984963b9cbb1e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin G 20V, Positive-QTOF	splash10-0096-0500590100-00824d3f01c7f3abb092	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin G 40V, Positive-QTOF	splash10-0fdp-0906540100-a0a90a4985be5e1b9ee9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin G 10V, Negative-QTOF	splash10-07r0-0000097600-0a1744c98be3a79b3e28	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin G 20V, Negative-QTOF	splash10-0a4i-8100294200-27cc95d90954a6935332	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin G 40V, Negative-QTOF	splash10-0a4r-8900001100-86d82601b3b89d674415	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB019323

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

131752708

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Physagulin G (HMDB0039694)

MOL for HMDB0039694 (Physagulin G)

3D MOL for HMDB0039694 (Physagulin G)

3D SDF for HMDB0039694 (Physagulin G)

3D-SDF for HMDB0039694 (Physagulin G)

PDB for HMDB0039694 (Physagulin G)

3D PDB for HMDB0039694 (Physagulin G)

SMILES for HMDB0039694 (Physagulin G)

INCHI for HMDB0039694 (Physagulin G)

Structure for HMDB0039694 (Physagulin G)

3D Structure for HMDB0039694 (Physagulin G)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra