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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:44 UTC

Update Date

2022-03-07 02:52:18 UTC

HMDB ID

HMDB0029804

Secondary Accession Numbers

HMDB29804

Metabolite Identification

Common Name

Momordol

Description

Momordol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on Momordol.

Structure

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


  Mrv0541 02241212032D          

 31 31  0  0  0  0            999 V2000
   -5.3606    0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3606   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325    0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    1.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590   -1.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -1.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165    1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734    0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    0.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -1.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0029804
     RDKit          3D
Momordol
 79 79  0  0  0  0  0  0  0  0999 V2000
    5.2427    0.7184    2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678    1.8188    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920    1.6805    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    1.5697    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.4720    1.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5363    0.5968   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594   -0.6332   -0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    0.9004   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.1026   -2.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -0.1908   -3.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -1.4446   -1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -2.3411   -3.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -1.3851   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -0.7593   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -0.6117   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -1.9133    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    0.2788   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157    0.7007   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -0.3431    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128    0.2519    1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    1.0715    2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016    1.1972    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478    0.8268   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -0.3477   -1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3551    1.7089    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7935    2.8573    0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0438    0.8670    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5417   -0.2735    2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2400   -0.8073    1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373   -1.2575    2.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478   -1.9500    0.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536    1.0983    3.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -0.1738    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814    0.3821    2.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946    2.7769    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    2.0020    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    2.6677   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8675    2.5166    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661    1.4936   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5830   -0.0237    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031    0.5285   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284   -1.1962   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.9141   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    1.0557   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    0.3316   -2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    0.7156   -3.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -1.9663   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -2.9266   -3.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -1.7008   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -3.0090   -2.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -2.4558   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -0.8404    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -1.2820   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    0.3006   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.0700    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -2.6610    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -2.3782   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -1.9509    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    1.2274   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -0.1079   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    1.3895    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    1.4138   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -1.1531    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657   -0.8378   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146    1.3057    2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    0.5066    2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5366    2.0393    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555    2.1347    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921    0.6935   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0141    1.6962   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1122   -0.4809   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0050   -0.2169   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8081   -1.2886   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0019    1.1732    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1067   -0.8647    2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923   -0.5141    3.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1683   -2.1212    3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654   -1.6892    2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7443   -2.6101    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 27 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
M  END


  Mrv0541 02241212032D          

 31 31  0  0  0  0            999 V2000
   -5.3606    0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3606   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325    0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    1.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590   -1.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -1.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165    1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734    0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    0.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -1.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029804

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CO)C(O)CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C26H48O5/c1-7-20(17-27)24(30)16-23(29)19(4)12-11-18(3)10-9-14-25(5)21(8-2)22(28)13-15-26(25,6)31/h13,15,18-21,23-24,27,29-31H,7-12,14,16-17H2,1-6H3

> <INCHI_KEY>
HDAGCVMZABLHLE-UHFFFAOYSA-N

> <FORMULA>
C26H48O5

> <MOLECULAR_WEIGHT>
440.6563

> <EXACT_MASS>
440.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.321516548376394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-ethyl-5-(11-ethyl-8,10,12-trihydroxy-4,7-dimethyldodecyl)-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.376747754666665

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.591535194264864

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.967575870160793

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6279100955071906

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
127.36869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
momordol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029804
     RDKit          3D
Momordol
 79 79  0  0  0  0  0  0  0  0999 V2000
    5.2427    0.7184    2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678    1.8188    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920    1.6805    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    1.5697    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.4720    1.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5363    0.5968   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594   -0.6332   -0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    0.9004   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.1026   -2.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -0.1908   -3.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -1.4446   -1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -2.3411   -3.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -1.3851   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -0.7593   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -0.6117   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -1.9133    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    0.2788   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157    0.7007   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -0.3431    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128    0.2519    1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    1.0715    2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016    1.1972    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478    0.8268   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -0.3477   -1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3551    1.7089    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7935    2.8573    0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0438    0.8670    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5417   -0.2735    2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2400   -0.8073    1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373   -1.2575    2.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478   -1.9500    0.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536    1.0983    3.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -0.1738    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814    0.3821    2.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946    2.7769    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    2.0020    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    2.6677   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8675    2.5166    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661    1.4936   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5830   -0.0237    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031    0.5285   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284   -1.1962   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.9141   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    1.0557   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    0.3316   -2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    0.7156   -3.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -1.9663   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -2.9266   -3.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -1.7008   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -3.0090   -2.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -2.4558   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -0.8404    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -1.2820   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    0.3006   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.0700    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -2.6610    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -2.3782   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -1.9509    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    1.2274   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -0.1079   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    1.3895    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    1.4138   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -1.1531    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657   -0.8378   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146    1.3057    2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    0.5066    2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5366    2.0393    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555    2.1347    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921    0.6935   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0141    1.6962   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1122   -0.4809   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0050   -0.2169   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8081   -1.2886   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0019    1.1732    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1067   -0.8647    2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923   -0.5141    3.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1683   -2.1212    3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654   -1.6892    2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7443   -2.6101    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 27 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -10.006   1.157   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.006  -0.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.672  -1.157   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.341  -0.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.341   1.157   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.672   1.925   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.672   3.468   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.444  -2.494   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.901  -2.494   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.004   1.928   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.667   1.157   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.007  -1.154   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.672  -0.386   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.338  -1.154   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.004  -0.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.670  -1.154   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.664  -0.386   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.999  -1.154   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.333  -0.386   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.667  -1.154   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.001  -0.386   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.335  -1.154   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.004   1.157   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.999  -2.697   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.333   1.157   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.001   1.157   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.670  -0.383   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.006  -1.152   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.335  -2.697   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.999  -3.468   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.678   0.386   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8    9                                             
CONECT    4    3    5   12   31                                             
CONECT    5    4    6   10                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    3                                                            
CONECT    9    3                                                            
CONECT   10    5   11                                                       
CONECT   11   10                                                            
CONECT   12    4   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   27   29                                                  
CONECT   23   15                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   21                                                            
CONECT   27   22   28                                                       
CONECT   28   27                                                            
CONECT   29   22   30                                                       
CONECT   30   29                                                            
CONECT   31    4                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

COMPND    HMDB0029804
HETATM    1  C1  UNL     1       5.243   0.718   2.287  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.168   1.819   1.288  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.992   1.680   0.063  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.476   1.570   0.294  1.00  0.00           C  
HETATM    5  O1  UNL     1       7.794   0.472   1.064  1.00  0.00           O  
HETATM    6  C5  UNL     1       5.536   0.597  -0.895  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.559  -0.633  -0.268  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.193   0.900  -1.478  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.670  -0.103  -2.442  1.00  0.00           C  
HETATM   10  O3  UNL     1       4.594  -0.191  -3.492  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.331  -1.445  -1.905  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.797  -2.341  -3.029  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.341  -1.385  -0.747  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.090  -0.759  -1.208  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.008  -0.612  -0.141  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.426  -1.913   0.398  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.007   0.279  -0.757  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.216   0.701  -0.057  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.179  -0.343   0.377  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.413   0.252   1.042  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.847   1.071   2.238  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.102   1.197   0.166  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.448   0.827  -1.221  1.00  0.00           C  
HETATM   24  C21 UNL     1      -6.372  -0.348  -1.383  1.00  0.00           C  
HETATM   25  C22 UNL     1      -6.355   1.709   0.819  1.00  0.00           C  
HETATM   26  O4  UNL     1      -6.794   2.857   0.550  1.00  0.00           O  
HETATM   27  C23 UNL     1      -7.044   0.867   1.752  1.00  0.00           C  
HETATM   28  C24 UNL     1      -6.542  -0.273   2.154  1.00  0.00           C  
HETATM   29  C25 UNL     1      -5.240  -0.807   1.699  1.00  0.00           C  
HETATM   30  C26 UNL     1      -4.537  -1.257   2.993  1.00  0.00           C  
HETATM   31  O5  UNL     1      -5.448  -1.950   0.979  1.00  0.00           O  
HETATM   32  H1  UNL     1       5.654   1.098   3.262  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.775  -0.174   1.945  1.00  0.00           H  
HETATM   34  H3  UNL     1       4.181   0.382   2.508  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.495   2.777   1.806  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.099   2.002   0.968  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.874   2.668  -0.501  1.00  0.00           H  
HETATM   38  H7  UNL     1       7.867   2.517   0.732  1.00  0.00           H  
HETATM   39  H8  UNL     1       7.966   1.494  -0.706  1.00  0.00           H  
HETATM   40  H9  UNL     1       8.583  -0.024   0.697  1.00  0.00           H  
HETATM   41  H10 UNL     1       6.303   0.529  -1.725  1.00  0.00           H  
HETATM   42  H11 UNL     1       6.328  -1.196  -0.528  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.265   1.914  -1.971  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.452   1.056  -0.656  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.732   0.332  -2.897  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.742   0.716  -3.857  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.256  -1.966  -1.554  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.617  -2.927  -3.494  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.386  -1.701  -3.843  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.001  -3.009  -2.683  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.163  -2.456  -0.458  1.00  0.00           H  
HETATM   52  H21 UNL     1       2.859  -0.840   0.067  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.657  -1.282  -2.084  1.00  0.00           H  
HETATM   54  H23 UNL     1       1.260   0.301  -1.559  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.532  -0.070   0.699  1.00  0.00           H  
HETATM   56  H25 UNL     1       0.425  -2.661   0.337  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.245  -2.378  -0.218  1.00  0.00           H  
HETATM   58  H27 UNL     1      -0.686  -1.951   1.474  1.00  0.00           H  
HETATM   59  H28 UNL     1      -0.440   1.227  -1.050  1.00  0.00           H  
HETATM   60  H29 UNL     1      -1.311  -0.108  -1.785  1.00  0.00           H  
HETATM   61  H30 UNL     1      -1.930   1.390   0.796  1.00  0.00           H  
HETATM   62  H31 UNL     1      -2.766   1.414  -0.738  1.00  0.00           H  
HETATM   63  H32 UNL     1      -2.799  -1.153   0.992  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.566  -0.838  -0.566  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.715   1.306   2.919  1.00  0.00           H  
HETATM   66  H35 UNL     1      -3.122   0.507   2.813  1.00  0.00           H  
HETATM   67  H36 UNL     1      -3.537   2.039   1.841  1.00  0.00           H  
HETATM   68  H37 UNL     1      -4.455   2.135   0.111  1.00  0.00           H  
HETATM   69  H38 UNL     1      -4.592   0.693  -1.924  1.00  0.00           H  
HETATM   70  H39 UNL     1      -6.014   1.696  -1.702  1.00  0.00           H  
HETATM   71  H40 UNL     1      -7.112  -0.481  -0.599  1.00  0.00           H  
HETATM   72  H41 UNL     1      -7.005  -0.217  -2.330  1.00  0.00           H  
HETATM   73  H42 UNL     1      -5.808  -1.289  -1.591  1.00  0.00           H  
HETATM   74  H43 UNL     1      -8.002   1.173   2.141  1.00  0.00           H  
HETATM   75  H44 UNL     1      -7.107  -0.865   2.860  1.00  0.00           H  
HETATM   76  H45 UNL     1      -4.592  -0.514   3.787  1.00  0.00           H  
HETATM   77  H46 UNL     1      -5.168  -2.121   3.363  1.00  0.00           H  
HETATM   78  H47 UNL     1      -3.565  -1.689   2.771  1.00  0.00           H  
HETATM   79  H48 UNL     1      -4.744  -2.610   1.159  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4    6   37
CONECT    4    5   38   39
CONECT    5   40
CONECT    6    7    8   41
CONECT    7   42
CONECT    8    9   43   44
CONECT    9   10   11   45
CONECT   10   46
CONECT   11   12   13   47
CONECT   12   48   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   17   55
CONECT   16   56   57   58
CONECT   17   18   59   60
CONECT   18   19   61   62
CONECT   19   20   63   64
CONECT   20   21   22   29
CONECT   21   65   66   67
CONECT   22   23   25   68
CONECT   23   24   69   70
CONECT   24   71   72   73
CONECT   25   26   26   27
CONECT   27   28   28   74
CONECT   28   29   75
CONECT   29   30   31
CONECT   30   76   77   78
CONECT   31   79
END

HMDB0029804
     RDKit          3D
Momordol
 79 79  0  0  0  0  0  0  0  0999 V2000
    5.2427    0.7184    2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678    1.8188    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920    1.6805    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    1.5697    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.4720    1.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5363    0.5968   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594   -0.6332   -0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    0.9004   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.1026   -2.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -0.1908   -3.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -1.4446   -1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -2.3411   -3.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -1.3851   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -0.7593   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -0.6117   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -1.9133    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    0.2788   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157    0.7007   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -0.3431    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128    0.2519    1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    1.0715    2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016    1.1972    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478    0.8268   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -0.3477   -1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3551    1.7089    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7935    2.8573    0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0438    0.8670    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5417   -0.2735    2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2400   -0.8073    1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373   -1.2575    2.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478   -1.9500    0.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536    1.0983    3.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -0.1738    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814    0.3821    2.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946    2.7769    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    2.0020    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    2.6677   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8675    2.5166    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661    1.4936   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5830   -0.0237    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031    0.5285   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284   -1.1962   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.9141   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    1.0557   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    0.3316   -2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    0.7156   -3.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -1.9663   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -2.9266   -3.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -1.7008   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -3.0090   -2.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -2.4558   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -0.8404    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -1.2820   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    0.3006   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.0700    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -2.6610    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -2.3782   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -1.9509    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    1.2274   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -0.1079   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    1.3895    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    1.4138   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -1.1531    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657   -0.8378   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146    1.3057    2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    0.5066    2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5366    2.0393    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555    2.1347    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921    0.6935   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0141    1.6962   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1122   -0.4809   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0050   -0.2169   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8081   -1.2886   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0019    1.1732    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1067   -0.8647    2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923   -0.5141    3.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1683   -2.1212    3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654   -1.6892    2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7443   -2.6101    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 27 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₄₈O₅

Average Molecular Weight

440.6563

Monoisotopic Molecular Weight

440.350174646

IUPAC Name

6-ethyl-5-(11-ethyl-8,10,12-trihydroxy-4,7-dimethyldodecyl)-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one

Traditional Name

momordol

CAS Registry Number

189156-42-1

SMILES

CCC(CO)C(O)CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O

InChI Identifier

InChI=1S/C26H48O5/c1-7-20(17-27)24(30)16-23(29)19(4)12-11-18(3)10-9-14-25(5)21(8-2)22(28)13-15-26(25,6)31/h13,15,18-21,23-24,27,29-31H,7-12,14,16-17H2,1-6H3

InChI Key

HDAGCVMZABLHLE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Cyclohexenone
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Ketone
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	0.11 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	4.28	ALOGPS
logP	4.38	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	127.37 m³·mol⁻¹	ChemAxon
Polarizability	52.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.171	31661259
DarkChem	[M-H]-	202.154	31661259
DeepCCS	[M+H]+	220.304	30932474
DeepCCS	[M-H]-	217.302	30932474
DeepCCS	[M-2H]-	252.579	30932474
DeepCCS	[M+Na]+	228.87	30932474
AllCCS	[M+H]+	212.5	32859911
AllCCS	[M+H-H2O]+	210.5	32859911
AllCCS	[M+NH4]+	214.3	32859911
AllCCS	[M+Na]+	214.8	32859911
AllCCS	[M-H]-	211.1	32859911
AllCCS	[M+Na-2H]-	213.9	32859911
AllCCS	[M+HCOO]-	217.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Momordol	CCC(CO)C(O)CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O	3607.6	Standard polar	33892256
Momordol	CCC(CO)C(O)CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O	2937.8	Standard non polar	33892256
Momordol	CCC(CO)C(O)CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O	3253.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Momordol,1TMS,isomer #1	CCC(CO[Si](C)(C)C)C(O)CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O	3531.1	Semi standard non polar	33892256
Momordol,1TMS,isomer #2	CCC(CO)C(CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O)O[Si](C)(C)C	3502.0	Semi standard non polar	33892256
Momordol,1TMS,isomer #3	CCC(CO)C(O)CC(O[Si](C)(C)C)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O	3488.9	Semi standard non polar	33892256
Momordol,1TMS,isomer #4	CCC(CO)C(O)CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O[Si](C)(C)C	3540.1	Semi standard non polar	33892256
Momordol,1TMS,isomer #5	CCC1=C(O[Si](C)(C)C)C=CC(C)(O)C1(C)CCCC(C)CCC(C)C(O)CC(O)C(CC)CO	3408.2	Semi standard non polar	33892256
Momordol,2TMS,isomer #1	CCC(CO[Si](C)(C)C)C(CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O)O[Si](C)(C)C	3418.3	Semi standard non polar	33892256
Momordol,2TMS,isomer #10	CCC1=C(O[Si](C)(C)C)C=CC(C)(O[Si](C)(C)C)C1(C)CCCC(C)CCC(C)C(O)CC(O)C(CC)CO	3405.2	Semi standard non polar	33892256
Momordol,2TMS,isomer #2	CCC(CO[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O	3415.8	Semi standard non polar	33892256
Momordol,2TMS,isomer #3	CCC(CO[Si](C)(C)C)C(O)CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O[Si](C)(C)C	3440.0	Semi standard non polar	33892256
Momordol,2TMS,isomer #4	CCC1=C(O[Si](C)(C)C)C=CC(C)(O)C1(C)CCCC(C)CCC(C)C(O)CC(O)C(CC)CO[Si](C)(C)C	3330.4	Semi standard non polar	33892256
Momordol,2TMS,isomer #5	CCC(CO)C(CC(O[Si](C)(C)C)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O)O[Si](C)(C)C	3393.3	Semi standard non polar	33892256
Momordol,2TMS,isomer #6	CCC(CO)C(CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O[Si](C)(C)C)O[Si](C)(C)C	3401.3	Semi standard non polar	33892256
Momordol,2TMS,isomer #7	CCC1=C(O[Si](C)(C)C)C=CC(C)(O)C1(C)CCCC(C)CCC(C)C(O)CC(O[Si](C)(C)C)C(CC)CO	3305.6	Semi standard non polar	33892256
Momordol,2TMS,isomer #8	CCC(CO)C(O)CC(O[Si](C)(C)C)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O[Si](C)(C)C	3402.1	Semi standard non polar	33892256
Momordol,2TMS,isomer #9	CCC1=C(O[Si](C)(C)C)C=CC(C)(O)C1(C)CCCC(C)CCC(C)C(CC(O)C(CC)CO)O[Si](C)(C)C	3303.1	Semi standard non polar	33892256
Momordol,3TMS,isomer #1	CCC(CO[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O)O[Si](C)(C)C	3231.3	Semi standard non polar	33892256
Momordol,3TMS,isomer #10	CCC1=C(O[Si](C)(C)C)C=CC(C)(O[Si](C)(C)C)C1(C)CCCC(C)CCC(C)C(CC(O)C(CC)CO)O[Si](C)(C)C	3310.1	Semi standard non polar	33892256
Momordol,3TMS,isomer #2	CCC(CO[Si](C)(C)C)C(CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O[Si](C)(C)C)O[Si](C)(C)C	3327.0	Semi standard non polar	33892256
Momordol,3TMS,isomer #3	CCC1=C(O[Si](C)(C)C)C=CC(C)(O)C1(C)CCCC(C)CCC(C)C(O)CC(O[Si](C)(C)C)C(CC)CO[Si](C)(C)C	3222.9	Semi standard non polar	33892256
Momordol,3TMS,isomer #4	CCC(CO[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O[Si](C)(C)C	3328.4	Semi standard non polar	33892256
Momordol,3TMS,isomer #5	CCC1=C(O[Si](C)(C)C)C=CC(C)(O)C1(C)CCCC(C)CCC(C)C(CC(O)C(CC)CO[Si](C)(C)C)O[Si](C)(C)C	3215.0	Semi standard non polar	33892256
Momordol,3TMS,isomer #6	CCC1=C(O[Si](C)(C)C)C=CC(C)(O[Si](C)(C)C)C1(C)CCCC(C)CCC(C)C(O)CC(O)C(CC)CO[Si](C)(C)C	3326.4	Semi standard non polar	33892256
Momordol,3TMS,isomer #7	CCC(CO)C(CC(O[Si](C)(C)C)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O[Si](C)(C)C)O[Si](C)(C)C	3313.2	Semi standard non polar	33892256
Momordol,3TMS,isomer #8	CCC1=C(O[Si](C)(C)C)C=CC(C)(O)C1(C)CCCC(C)CCC(C)C(CC(O[Si](C)(C)C)C(CC)CO)O[Si](C)(C)C	3196.9	Semi standard non polar	33892256
Momordol,3TMS,isomer #9	CCC1=C(O[Si](C)(C)C)C=CC(C)(O[Si](C)(C)C)C1(C)CCCC(C)CCC(C)C(O)CC(O[Si](C)(C)C)C(CC)CO	3307.3	Semi standard non polar	33892256
Momordol,4TMS,isomer #1	CCC(CO[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O[Si](C)(C)C)O[Si](C)(C)C	3237.3	Semi standard non polar	33892256
Momordol,4TMS,isomer #2	CCC1=C(O[Si](C)(C)C)C=CC(C)(O)C1(C)CCCC(C)CCC(C)C(CC(O[Si](C)(C)C)C(CC)CO[Si](C)(C)C)O[Si](C)(C)C	3132.2	Semi standard non polar	33892256
Momordol,4TMS,isomer #3	CCC1=C(O[Si](C)(C)C)C=CC(C)(O[Si](C)(C)C)C1(C)CCCC(C)CCC(C)C(O)CC(O[Si](C)(C)C)C(CC)CO[Si](C)(C)C	3229.9	Semi standard non polar	33892256
Momordol,4TMS,isomer #4	CCC1=C(O[Si](C)(C)C)C=CC(C)(O[Si](C)(C)C)C1(C)CCCC(C)CCC(C)C(CC(O)C(CC)CO[Si](C)(C)C)O[Si](C)(C)C	3213.4	Semi standard non polar	33892256
Momordol,4TMS,isomer #5	CCC1=C(O[Si](C)(C)C)C=CC(C)(O[Si](C)(C)C)C1(C)CCCC(C)CCC(C)C(CC(O[Si](C)(C)C)C(CC)CO)O[Si](C)(C)C	3191.3	Semi standard non polar	33892256
Momordol,5TMS,isomer #1	CCC1=C(O[Si](C)(C)C)C=CC(C)(O[Si](C)(C)C)C1(C)CCCC(C)CCC(C)C(CC(O[Si](C)(C)C)C(CC)CO[Si](C)(C)C)O[Si](C)(C)C	3142.7	Semi standard non polar	33892256
Momordol,5TMS,isomer #1	CCC1=C(O[Si](C)(C)C)C=CC(C)(O[Si](C)(C)C)C1(C)CCCC(C)CCC(C)C(CC(O[Si](C)(C)C)C(CC)CO[Si](C)(C)C)O[Si](C)(C)C	3347.8	Standard non polar	33892256
Momordol,1TBDMS,isomer #1	CCC(CO[Si](C)(C)C(C)(C)C)C(O)CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O	3740.2	Semi standard non polar	33892256
Momordol,1TBDMS,isomer #2	CCC(CO)C(CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O)O[Si](C)(C)C(C)(C)C	3714.2	Semi standard non polar	33892256
Momordol,1TBDMS,isomer #3	CCC(CO)C(O)CC(O[Si](C)(C)C(C)(C)C)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O	3702.8	Semi standard non polar	33892256
Momordol,1TBDMS,isomer #4	CCC(CO)C(O)CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O[Si](C)(C)C(C)(C)C	3737.4	Semi standard non polar	33892256
Momordol,1TBDMS,isomer #5	CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C)(O)C1(C)CCCC(C)CCC(C)C(O)CC(O)C(CC)CO	3652.0	Semi standard non polar	33892256
Momordol,2TBDMS,isomer #1	CCC(CO[Si](C)(C)C(C)(C)C)C(CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O)O[Si](C)(C)C(C)(C)C	3913.1	Semi standard non polar	33892256
Momordol,2TBDMS,isomer #10	CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C)(O[Si](C)(C)C(C)(C)C)C1(C)CCCC(C)CCC(C)C(O)CC(O)C(CC)CO	3880.0	Semi standard non polar	33892256
Momordol,2TBDMS,isomer #2	CCC(CO[Si](C)(C)C(C)(C)C)C(O)CC(O[Si](C)(C)C(C)(C)C)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O	3908.8	Semi standard non polar	33892256
Momordol,2TBDMS,isomer #3	CCC(CO[Si](C)(C)C(C)(C)C)C(O)CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O[Si](C)(C)C(C)(C)C	3922.3	Semi standard non polar	33892256
Momordol,2TBDMS,isomer #4	CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C)(O)C1(C)CCCC(C)CCC(C)C(O)CC(O)C(CC)CO[Si](C)(C)C(C)(C)C	3832.8	Semi standard non polar	33892256
Momordol,2TBDMS,isomer #5	CCC(CO)C(CC(O[Si](C)(C)C(C)(C)C)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O)O[Si](C)(C)C(C)(C)C	3890.1	Semi standard non polar	33892256
Momordol,2TBDMS,isomer #6	CCC(CO)C(CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3880.6	Semi standard non polar	33892256
Momordol,2TBDMS,isomer #7	CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C)(O)C1(C)CCCC(C)CCC(C)C(O)CC(O[Si](C)(C)C(C)(C)C)C(CC)CO	3799.1	Semi standard non polar	33892256
Momordol,2TBDMS,isomer #8	CCC(CO)C(O)CC(O[Si](C)(C)C(C)(C)C)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O[Si](C)(C)C(C)(C)C	3882.3	Semi standard non polar	33892256
Momordol,2TBDMS,isomer #9	CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C)(O)C1(C)CCCC(C)CCC(C)C(CC(O)C(CC)CO)O[Si](C)(C)C(C)(C)C	3809.0	Semi standard non polar	33892256
Momordol,3TBDMS,isomer #1	CCC(CO[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O)O[Si](C)(C)C(C)(C)C	4056.7	Semi standard non polar	33892256
Momordol,3TBDMS,isomer #10	CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C)(O[Si](C)(C)C(C)(C)C)C1(C)CCCC(C)CCC(C)C(CC(O)C(CC)CO)O[Si](C)(C)C(C)(C)C	4016.0	Semi standard non polar	33892256
Momordol,3TBDMS,isomer #2	CCC(CO[Si](C)(C)C(C)(C)C)C(CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4087.0	Semi standard non polar	33892256
Momordol,3TBDMS,isomer #3	CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C)(O)C1(C)CCCC(C)CCC(C)C(O)CC(O[Si](C)(C)C(C)(C)C)C(CC)CO[Si](C)(C)C(C)(C)C	3962.8	Semi standard non polar	33892256
Momordol,3TBDMS,isomer #4	CCC(CO[Si](C)(C)C(C)(C)C)C(O)CC(O[Si](C)(C)C(C)(C)C)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O[Si](C)(C)C(C)(C)C	4080.5	Semi standard non polar	33892256
Momordol,3TBDMS,isomer #5	CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C)(O)C1(C)CCCC(C)CCC(C)C(CC(O)C(CC)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3970.7	Semi standard non polar	33892256
Momordol,3TBDMS,isomer #6	CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C)(O[Si](C)(C)C(C)(C)C)C1(C)CCCC(C)CCC(C)C(O)CC(O)C(CC)CO[Si](C)(C)C(C)(C)C	4030.4	Semi standard non polar	33892256
Momordol,3TBDMS,isomer #7	CCC(CO)C(CC(O[Si](C)(C)C(C)(C)C)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4064.7	Semi standard non polar	33892256
Momordol,3TBDMS,isomer #8	CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C)(O)C1(C)CCCC(C)CCC(C)C(CC(O[Si](C)(C)C(C)(C)C)C(CC)CO)O[Si](C)(C)C(C)(C)C	3954.1	Semi standard non polar	33892256
Momordol,3TBDMS,isomer #9	CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C)(O[Si](C)(C)C(C)(C)C)C1(C)CCCC(C)CCC(C)C(O)CC(O[Si](C)(C)C(C)(C)C)C(CC)CO	3997.9	Semi standard non polar	33892256
Momordol,4TBDMS,isomer #1	CCC(CO[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4259.1	Semi standard non polar	33892256
Momordol,4TBDMS,isomer #2	CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C)(O)C1(C)CCCC(C)CCC(C)C(CC(O[Si](C)(C)C(C)(C)C)C(CC)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4096.4	Semi standard non polar	33892256
Momordol,4TBDMS,isomer #3	CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C)(O[Si](C)(C)C(C)(C)C)C1(C)CCCC(C)CCC(C)C(O)CC(O[Si](C)(C)C(C)(C)C)C(CC)CO[Si](C)(C)C(C)(C)C	4156.2	Semi standard non polar	33892256
Momordol,4TBDMS,isomer #4	CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C)(O[Si](C)(C)C(C)(C)C)C1(C)CCCC(C)CCC(C)C(CC(O)C(CC)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4154.3	Semi standard non polar	33892256
Momordol,4TBDMS,isomer #5	CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C)(O[Si](C)(C)C(C)(C)C)C1(C)CCCC(C)CCC(C)C(CC(O[Si](C)(C)C(C)(C)C)C(CC)CO)O[Si](C)(C)C(C)(C)C	4141.3	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 - Momordol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-4473900000-4af95846d43b06b8c05a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordol GC-MS (3 TMS) - 70eV, Positive	splash10-0006-4144129000-9659ea8154222cf13045	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Momordol 10V, Positive-QTOF	splash10-0ab9-0001900000-d07b6a06b9338060d93c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordol 20V, Positive-QTOF	splash10-0ab9-4343900000-74004a78a433510437d3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordol 40V, Positive-QTOF	splash10-0006-9421000000-899c58d467a38389fe07	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordol 10V, Negative-QTOF	splash10-0079-0001900000-9e8bf2071419a632b748	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordol 20V, Negative-QTOF	splash10-00di-9106500000-592a521f7f6c9e70f99f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordol 40V, Negative-QTOF	splash10-00dl-9104100000-d1ff361c90266067e538	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordol 10V, Positive-QTOF	splash10-0596-1214900000-52fb7c612acf5af16475	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordol 20V, Positive-QTOF	splash10-05al-5109300000-08e5c2ca310a064c1d44	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordol 40V, Positive-QTOF	splash10-000x-9302000000-70caa8895151144234c5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordol 10V, Negative-QTOF	splash10-0079-1001900000-853a3c9f350c982bab62	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordol 20V, Negative-QTOF	splash10-0006-8029400000-c008a51b717609e56d69	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordol 40V, Negative-QTOF	splash10-00kg-2129200000-563101d7caa1e25fa571	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001012

KNApSAcK ID

C00057188

Chemspider ID

35013084

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Momordol

METLIN ID

Not Available

PubChem Compound

71308241

PDB ID

Not Available

ChEBI ID

172680

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1811451

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 Momordol (HMDB0029804)

MOL for HMDB0029804 (Momordol)

3D MOL for HMDB0029804 (Momordol)

3D SDF for HMDB0029804 (Momordol)

3D-SDF for HMDB0029804 (Momordol)

PDB for HMDB0029804 (Momordol)

3D PDB for HMDB0029804 (Momordol)

SMILES for HMDB0029804 (Momordol)

INCHI for HMDB0029804 (Momordol)

Structure for HMDB0029804 (Momordol)

3D Structure for HMDB0029804 (Momordol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra