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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:29:35 UTC

Update Date

2022-03-07 02:54:53 UTC

HMDB ID

HMDB0036358

Secondary Accession Numbers

HMDB36358

Metabolite Identification

Common Name

Momordin I

Description

Momordin I belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Momordin I.

Structure

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


  Mrv0541 02241217392D          

 54 60  0  0  0  0            999 V2000
    0.0095   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781   -0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781    0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    1.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    1.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -2.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -2.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781   -1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    2.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    2.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335    0.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -0.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -1.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -0.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -1.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -0.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -2.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    0.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -0.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   -0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335   -0.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335   -1.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   -2.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    0.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 45  1  0  0  0  0
 41 44  1  0  0  0  0
 41 54  2  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
M  END

HMDB0036358
     RDKit          3D
Momordin I
118124  0  0  0  0  0  0  0  0999 V2000
   -9.7873   -0.4066    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5953   -1.0074    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2372   -2.2124    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8221   -1.5176   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9868   -1.1338   -1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1315    0.1123   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1642    1.1298   -1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4290    0.9314   -1.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9284    2.4257   -0.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0681    0.3760   -2.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8769    1.1505   -1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    0.9549   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0262    2.0327    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0203   -0.3403   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834   -1.3566   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -1.3695   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -0.0690   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    0.0031   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -1.4293   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    0.6276   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    1.2647   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    1.0301    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957    0.0893    0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    0.5371    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988   -0.2466    1.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033   -1.5815    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324   -2.4425    2.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395   -3.6908    2.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -1.9545    3.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817   -1.7847    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9838   -2.5422    0.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861   -0.3803   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3862   -0.4783   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6627   -0.0610   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9831    1.0262   -1.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2841    1.4720   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3180    0.4142   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9423    0.1316   -0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5796   -0.8275   -2.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -0.4374   -3.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6180   -1.2158   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3414   -1.5325    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634    0.3995   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548   -0.2040   -1.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    0.7191    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -0.5266    2.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550    1.8406    2.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    0.8000    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359    0.7107    1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    1.4320    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    1.0964   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6315    2.3313   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4737   -0.4556   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3488   -0.0854    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8311   -0.6622    2.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6925   -0.8783    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9069    0.6742    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8259   -1.7683    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1821   -2.7365    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5235   -2.8488    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8937   -1.2786   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8458   -2.6540   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5544   -0.8299   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2470   -1.8913   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4839    2.9138   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7617   -0.6198   -2.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5167    0.9246   -3.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029    2.2223   -2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0305    0.7317   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680    2.6944    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184    2.8235   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492    1.6711    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892   -2.3168    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -1.8033    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -2.1919   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -0.0899   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -1.9216    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -1.4793   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -1.9624   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    1.3857   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645   -0.1924   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    2.3677   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    1.0132   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    1.9709    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693    1.5907    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -1.7676    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322   -1.5092    4.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -2.2223   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5509   -2.0075    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930    0.0427    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682    0.2775    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4614    2.3215   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3677    1.9218   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0717    0.7018   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4913    0.5454    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2954   -1.6293   -2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4360    0.2069   -3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545   -2.1126   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1473   -2.0558   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233    1.4022   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289   -0.5467   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010   -0.8956    2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -0.2843    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -1.3197    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    2.6614    2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    2.3123    2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    1.4752    3.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859    1.8950    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241217392D          

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 49 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036358

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)30(28(45)31(54-34)32(47)48)53-33-27(44)26(43)22(42)19-51-33/h8,21-31,33-34,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50)

> <INCHI_KEY>
HWYBGIDROCYPOE-UHFFFAOYSA-N

> <FORMULA>
C41H64O13

> <MOLECULAR_WEIGHT>
764.9391

> <EXACT_MASS>
764.434692134

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
84.47258579022005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
4.003771621999999

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.767162605012912

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4549741748076737

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52658066213482

> <JCHEM_POLAR_SURFACE_AREA>
212.67

> <JCHEM_REFRACTIVITY>
192.35600000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036358
     RDKit          3D
Momordin I
118124  0  0  0  0  0  0  0  0999 V2000
   -9.7873   -0.4066    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5953   -1.0074    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2372   -2.2124    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8221   -1.5176   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9868   -1.1338   -1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1315    0.1123   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1642    1.1298   -1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4290    0.9314   -1.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9284    2.4257   -0.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0681    0.3760   -2.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8769    1.1505   -1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    0.9549   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0262    2.0327    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0203   -0.3403   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834   -1.3566   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -1.3695   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -0.0690   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    0.0031   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -1.4293   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    0.6276   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    1.2647   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    1.0301    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957    0.0893    0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    0.5371    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988   -0.2466    1.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033   -1.5815    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324   -2.4425    2.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395   -3.6908    2.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9838   -2.5422    0.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3862   -0.4783   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6627   -0.0610   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9831    1.0262   -1.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2841    1.4720   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3180    0.4142   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9423    0.1316   -0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5796   -0.8275   -2.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -0.4374   -3.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6180   -1.2158   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3414   -1.5325    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634    0.3995   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548   -0.2040   -1.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    0.7191    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -0.5266    2.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550    1.8406    2.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    0.8000    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359    0.7107    1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    1.4320    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    1.0964   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6315    2.3313   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4737   -0.4556   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7617   -0.6198   -2.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2872   -1.8033    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -2.1919   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -0.0899   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -1.9216    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -1.4793   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -1.9624   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    1.3857   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645   -0.1924   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    2.3677   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    1.0132   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    1.9709    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693    1.5907    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -1.7676    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322   -1.5092    4.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -2.2223   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5509   -2.0075    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930    0.0427    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682    0.2775    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4614    2.3215   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3677    1.9218   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0717    0.7018   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4913    0.5454    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2954   -1.6293   -2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4360    0.2069   -3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545   -2.1126   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1473   -2.0558   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233    1.4022   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289   -0.5467   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010   -0.8956    2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -0.2843    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -1.3197    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    2.6614    2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    2.3123    2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    1.4752    3.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859    1.8950    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -0.2429    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    1.3725    2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216    2.4980    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    1.1599    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069    3.0639   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    2.0596   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055    2.9414   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6048   -1.6221   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8478    0.9311    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9635   -0.1811    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
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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       0.018  -1.419   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.018  -2.962   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.352  -3.733   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.684  -2.962   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.684  -1.419   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.352  -0.651   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.018  -3.733   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.350  -2.962   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.350  -1.419   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.018  -0.651   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.679  -0.651   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.679   0.884   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.350   1.651   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.018   0.884   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.009  -1.419   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.335  -0.651   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.335   0.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.009   1.651   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.659   1.651   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.659   3.178   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.335   3.939   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.009   3.178   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.581  -5.070   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.124  -5.070   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.684   0.123   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.350   0.123   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.679  -2.193   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.564   5.276   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.107   5.276   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.659   0.123   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.009   0.884   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.659  -1.419   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.319  -3.733   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.656  -2.962   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.656  -1.419   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.985  -0.651   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.324  -1.419   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.324  -2.962   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.985  -3.733   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.662  -3.733   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.985   0.884   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.662  -0.651   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.985  -5.276   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.656   1.651   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.998  -2.962   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.998  -1.419   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.335  -0.651   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.672  -1.419   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.672  -2.962   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.335  -3.733   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -12.009  -0.651   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -12.009  -3.733   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -9.335  -5.276   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -5.324   1.651   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   33                                                  
CONECT    3    2    4   23   24                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   25                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   26                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   27                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   30                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28   29                                             
CONECT   22   18   21                                                       
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    5                                                            
CONECT   26    9                                                            
CONECT   27   11                                                            
CONECT   28   21                                                            
CONECT   29   21                                                            
CONECT   30   17   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    2   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   34   38   43                                                  
CONECT   40   38   45                                                       
CONECT   41   36   44   54                                                  
CONECT   42   37                                                            
CONECT   43   39                                                            
CONECT   44   41                                                            
CONECT   45   40   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50   52                                                  
CONECT   50   45   49   53                                                  
CONECT   51   48                                                            
CONECT   52   49                                                            
CONECT   53   50                                                            
CONECT   54   41                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

COMPND    HMDB0254839
HETATM    1  C1  UNL     1      -8.849  -2.345  -1.792  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.146  -2.262  -0.456  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.000  -3.618   0.158  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.040  -1.432   0.468  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.690   0.003   0.271  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.333   0.347   0.906  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.673   0.503   2.364  1.00  0.00           C  
HETATM    8  O1  UNL     1      -7.598   1.685   2.821  1.00  0.00           O  
HETATM    9  O2  UNL     1      -8.048  -0.557   3.171  1.00  0.00           O  
HETATM   10  C8  UNL     1      -6.855   1.608   0.298  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.415   1.870   0.203  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.466   0.859   0.770  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.148   1.260   2.195  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.014  -0.539   0.698  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.219  -1.607   0.632  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.744  -1.567   0.618  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.276  -0.163   0.734  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.812   0.041   0.478  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.233   0.975   1.523  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.023  -1.254   0.572  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.454  -0.989   0.532  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.838   0.220  -0.295  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.030  -0.139  -0.949  1.00  0.00           O  
HETATM   24  C21 UNL     1       4.090   0.688  -0.589  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.598   1.241  -1.761  1.00  0.00           O  
HETATM   26  C22 UNL     1       5.416   2.338  -1.510  1.00  0.00           C  
HETATM   27  C23 UNL     1       6.286   2.529  -2.711  1.00  0.00           C  
HETATM   28  O5  UNL     1       6.208   1.771  -3.721  1.00  0.00           O  
HETATM   29  O6  UNL     1       7.226   3.560  -2.768  1.00  0.00           O  
HETATM   30  C24 UNL     1       6.265   2.076  -0.293  1.00  0.00           C  
HETATM   31  O7  UNL     1       5.650   2.521   0.851  1.00  0.00           O  
HETATM   32  C25 UNL     1       6.519   0.563  -0.244  1.00  0.00           C  
HETATM   33  O8  UNL     1       7.437   0.333   0.757  1.00  0.00           O  
HETATM   34  C26 UNL     1       8.658  -0.158   0.276  1.00  0.00           C  
HETATM   35  O9  UNL     1       9.693   0.724   0.482  1.00  0.00           O  
HETATM   36  C27 UNL     1      10.781   0.138   1.113  1.00  0.00           C  
HETATM   37  C28 UNL     1      11.227  -1.031   0.223  1.00  0.00           C  
HETATM   38  O10 UNL     1      11.102  -0.573  -1.090  1.00  0.00           O  
HETATM   39  C29 UNL     1      10.194  -2.126   0.445  1.00  0.00           C  
HETATM   40  O11 UNL     1      10.654  -2.914   1.509  1.00  0.00           O  
HETATM   41  C30 UNL     1       8.871  -1.520   0.888  1.00  0.00           C  
HETATM   42  O12 UNL     1       7.866  -2.363   0.385  1.00  0.00           O  
HETATM   43  C31 UNL     1       5.208  -0.146  -0.001  1.00  0.00           C  
HETATM   44  O13 UNL     1       5.065  -0.287   1.383  1.00  0.00           O  
HETATM   45  C32 UNL     1       0.834   0.535  -1.378  1.00  0.00           C  
HETATM   46  C33 UNL     1       1.248   1.852  -2.005  1.00  0.00           C  
HETATM   47  C34 UNL     1       1.074  -0.533  -2.460  1.00  0.00           C  
HETATM   48  C35 UNL     1      -0.594   0.552  -0.919  1.00  0.00           C  
HETATM   49  C36 UNL     1      -1.269   1.865  -1.117  1.00  0.00           C  
HETATM   50  C37 UNL     1      -2.520   2.054  -0.312  1.00  0.00           C  
HETATM   51  C38 UNL     1      -3.180   0.742  -0.071  1.00  0.00           C  
HETATM   52  C39 UNL     1      -3.622   0.172  -1.385  1.00  0.00           C  
HETATM   53  C40 UNL     1      -6.474  -0.840   0.675  1.00  0.00           C  
HETATM   54  C41 UNL     1      -6.853  -1.533  -0.625  1.00  0.00           C  
HETATM   55  H1  UNL     1      -8.480  -1.537  -2.455  1.00  0.00           H  
HETATM   56  H2  UNL     1      -8.691  -3.332  -2.287  1.00  0.00           H  
HETATM   57  H3  UNL     1      -9.941  -2.172  -1.677  1.00  0.00           H  
HETATM   58  H4  UNL     1      -7.207  -3.657   0.929  1.00  0.00           H  
HETATM   59  H5  UNL     1      -7.856  -4.409  -0.598  1.00  0.00           H  
HETATM   60  H6  UNL     1      -8.955  -3.855   0.681  1.00  0.00           H  
HETATM   61  H7  UNL     1     -10.119  -1.548   0.147  1.00  0.00           H  
HETATM   62  H8  UNL     1      -9.009  -1.789   1.493  1.00  0.00           H  
HETATM   63  H9  UNL     1      -9.468   0.661   0.747  1.00  0.00           H  
HETATM   64  H10 UNL     1      -8.632   0.241  -0.798  1.00  0.00           H  
HETATM   65  H11 UNL     1      -8.934  -0.466   3.667  1.00  0.00           H  
HETATM   66  H12 UNL     1      -7.314   1.681  -0.735  1.00  0.00           H  
HETATM   67  H13 UNL     1      -7.395   2.442   0.845  1.00  0.00           H  
HETATM   68  H14 UNL     1      -5.194   2.850   0.727  1.00  0.00           H  
HETATM   69  H15 UNL     1      -5.131   2.113  -0.866  1.00  0.00           H  
HETATM   70  H16 UNL     1      -4.126   0.430   2.900  1.00  0.00           H  
HETATM   71  H17 UNL     1      -4.926   1.976   2.600  1.00  0.00           H  
HETATM   72  H18 UNL     1      -3.227   1.916   2.236  1.00  0.00           H  
HETATM   73  H19 UNL     1      -4.646  -2.628   0.581  1.00  0.00           H  
HETATM   74  H20 UNL     1      -2.410  -2.135   1.538  1.00  0.00           H  
HETATM   75  H21 UNL     1      -2.302  -2.131  -0.228  1.00  0.00           H  
HETATM   76  H22 UNL     1      -2.432   0.098   1.827  1.00  0.00           H  
HETATM   77  H23 UNL     1       0.013   1.969   1.135  1.00  0.00           H  
HETATM   78  H24 UNL     1      -0.989   1.161   2.345  1.00  0.00           H  
HETATM   79  H25 UNL     1       0.614   0.499   2.098  1.00  0.00           H  
HETATM   80  H26 UNL     1      -0.306  -1.843  -0.348  1.00  0.00           H  
HETATM   81  H27 UNL     1      -0.298  -1.826   1.460  1.00  0.00           H  
HETATM   82  H28 UNL     1       1.926  -0.941   1.533  1.00  0.00           H  
HETATM   83  H29 UNL     1       1.904  -1.921   0.073  1.00  0.00           H  
HETATM   84  H30 UNL     1       2.092   1.092   0.333  1.00  0.00           H  
HETATM   85  H31 UNL     1       3.708   1.431   0.126  1.00  0.00           H  
HETATM   86  H32 UNL     1       4.779   3.222  -1.414  1.00  0.00           H  
HETATM   87  H33 UNL     1       7.290   4.178  -1.975  1.00  0.00           H  
HETATM   88  H34 UNL     1       7.231   2.593  -0.405  1.00  0.00           H  
HETATM   89  H35 UNL     1       6.275   2.674   1.599  1.00  0.00           H  
HETATM   90  H36 UNL     1       6.910   0.314  -1.256  1.00  0.00           H  
HETATM   91  H37 UNL     1       8.529  -0.229  -0.837  1.00  0.00           H  
HETATM   92  H38 UNL     1      11.626   0.878   1.071  1.00  0.00           H  
HETATM   93  H39 UNL     1      10.567  -0.203   2.141  1.00  0.00           H  
HETATM   94  H40 UNL     1      12.250  -1.351   0.444  1.00  0.00           H  
HETATM   95  H41 UNL     1      11.363   0.385  -1.162  1.00  0.00           H  
HETATM   96  H42 UNL     1      10.046  -2.760  -0.440  1.00  0.00           H  
HETATM   97  H43 UNL     1      11.642  -2.864   1.519  1.00  0.00           H  
HETATM   98  H44 UNL     1       8.762  -1.505   1.979  1.00  0.00           H  
HETATM   99  H45 UNL     1       7.658  -2.043  -0.526  1.00  0.00           H  
HETATM  100  H46 UNL     1       5.215  -1.140  -0.450  1.00  0.00           H  
HETATM  101  H47 UNL     1       5.482  -1.106   1.722  1.00  0.00           H  
HETATM  102  H48 UNL     1       1.671   2.551  -1.256  1.00  0.00           H  
HETATM  103  H49 UNL     1       2.069   1.633  -2.717  1.00  0.00           H  
HETATM  104  H50 UNL     1       0.434   2.280  -2.596  1.00  0.00           H  
HETATM  105  H51 UNL     1       1.565  -1.425  -2.047  1.00  0.00           H  
HETATM  106  H52 UNL     1       1.675  -0.156  -3.286  1.00  0.00           H  
HETATM  107  H53 UNL     1       0.045  -0.829  -2.802  1.00  0.00           H  
HETATM  108  H54 UNL     1      -1.128  -0.189  -1.586  1.00  0.00           H  
HETATM  109  H55 UNL     1      -1.529   1.935  -2.215  1.00  0.00           H  
HETATM  110  H56 UNL     1      -0.618   2.747  -0.917  1.00  0.00           H  
HETATM  111  H57 UNL     1      -2.284   2.642   0.595  1.00  0.00           H  
HETATM  112  H58 UNL     1      -3.199   2.692  -0.915  1.00  0.00           H  
HETATM  113  H59 UNL     1      -3.218   0.754  -2.260  1.00  0.00           H  
HETATM  114  H60 UNL     1      -3.399  -0.877  -1.564  1.00  0.00           H  
HETATM  115  H61 UNL     1      -4.742   0.241  -1.542  1.00  0.00           H  
HETATM  116  H62 UNL     1      -6.653  -1.592   1.482  1.00  0.00           H  
HETATM  117  H63 UNL     1      -6.944  -0.736  -1.391  1.00  0.00           H  
HETATM  118  H64 UNL     1      -6.037  -2.216  -0.944  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    4   54
CONECT    3   58   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   10   53
CONECT    7    8    8    9
CONECT    9   65
CONECT   10   11   66   67
CONECT   11   12   68   69
CONECT   12   13   14   51
CONECT   13   70   71   72
CONECT   14   15   15   53
CONECT   15   16   73
CONECT   16   17   74   75
CONECT   17   18   51   76
CONECT   18   19   20   48
CONECT   19   77   78   79
CONECT   20   21   80   81
CONECT   21   22   82   83
CONECT   22   23   45   84
CONECT   23   24
CONECT   24   25   43   85
CONECT   25   26
CONECT   26   27   30   86
CONECT   27   28   28   29
CONECT   29   87
CONECT   30   31   32   88
CONECT   31   89
CONECT   32   33   43   90
CONECT   33   34
CONECT   34   35   41   91
CONECT   35   36
CONECT   36   37   92   93
CONECT   37   38   39   94
CONECT   38   95
CONECT   39   40   41   96
CONECT   40   97
CONECT   41   42   98
CONECT   42   99
CONECT   43   44  100
CONECT   44  101
CONECT   45   46   47   48
CONECT   46  102  103  104
CONECT   47  105  106  107
CONECT   48   49  108
CONECT   49   50  109  110
CONECT   50   51  111  112
CONECT   51   52
CONECT   52  113  114  115
CONECT   53   54  116
CONECT   54  117  118
END

HMDB0036358
     RDKit          3D
Momordin I
118124  0  0  0  0  0  0  0  0999 V2000
   -9.7873   -0.4066    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5953   -1.0074    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2372   -2.2124    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8221   -1.5176   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9868   -1.1338   -1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1315    0.1123   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1642    1.1298   -1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4290    0.9314   -1.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9284    2.4257   -0.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0681    0.3760   -2.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8769    1.1505   -1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    0.9549   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0262    2.0327    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0203   -0.3403   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834   -1.3566   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -1.3695   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -0.0690   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    0.0031   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -1.4293   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    0.6276   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    1.2647   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    1.0301    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957    0.0893    0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    0.5371    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988   -0.2466    1.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033   -1.5815    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324   -2.4425    2.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395   -3.6908    2.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -1.9545    3.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817   -1.7847    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9838   -2.5422    0.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861   -0.3803   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3862   -0.4783   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6627   -0.0610   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9831    1.0262   -1.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2841    1.4720   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3180    0.4142   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9423    0.1316   -0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5796   -0.8275   -2.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -0.4374   -3.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6180   -1.2158   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3414   -1.5325    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634    0.3995   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548   -0.2040   -1.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    0.7191    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -0.5266    2.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550    1.8406    2.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    0.8000    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359    0.7107    1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    1.4320    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    1.0964   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6315    2.3313   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4737   -0.4556   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3488   -0.0854    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8311   -0.6622    2.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6925   -0.8783    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9069    0.6742    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8259   -1.7683    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1821   -2.7365    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5235   -2.8488    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8937   -1.2786   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8458   -2.6540   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5544   -0.8299   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2470   -1.8913   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4839    2.9138   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7617   -0.6198   -2.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5167    0.9246   -3.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029    2.2223   -2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0305    0.7317   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680    2.6944    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184    2.8235   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492    1.6711    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892   -2.3168    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -1.8033    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -2.1919   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -0.0899   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -1.9216    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -1.4793   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -1.9624   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    1.3857   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645   -0.1924   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    2.3677   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    1.0132   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    1.9709    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693    1.5907    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -1.7676    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322   -1.5092    4.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -2.2223   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5509   -2.0075    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930    0.0427    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682    0.2775    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4614    2.3215   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3677    1.9218   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0717    0.7018   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4913    0.5454    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2954   -1.6293   -2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4360    0.2069   -3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545   -2.1126   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1473   -2.0558   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233    1.4022   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289   -0.5467   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010   -0.8956    2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -0.2843    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -1.3197    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    2.6614    2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    2.3123    2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    1.4752    3.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859    1.8950    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -0.2429    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    1.3725    2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216    2.4980    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    1.1599    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069    3.0639   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    2.0596   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055    2.9414   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6048   -1.6221   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8478    0.9311    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9635   -0.1811    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hemsloside am1	HMDB
6-[(8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₄₁H₆₄O₁₃

Average Molecular Weight

764.9391

Monoisotopic Molecular Weight

764.434692134

IUPAC Name

6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Traditional Name

6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

95851-40-4

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)30(28(45)31(54-34)32(47)48)53-33-27(44)26(43)22(42)19-51-33/h8,21-31,33-34,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50)

InChI Key

HWYBGIDROCYPOE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Pyran
Oxane
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0036358)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036358)

Source

Endogenous

Endogenous (HMDB: HMDB0036358)

Plant

Plant (HMDB: HMDB0036358)

Animal

Animal (HMDB: HMDB0036358)

Exogenous

Food

Food (HMDB: HMDB0036358)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036358)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036358)

Cellular process

Cell signaling (HMDB: HMDB0036358)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036358)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036358)

Nutrient

Nutrient (HMDB: HMDB0036358)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036358)

Emulsifier (HMDB: HMDB0036358)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	235 - 240 °C	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	0.037 g/L	ALOGPS
logP	3.6	ALOGPS
logP	4	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	192.36 m³·mol⁻¹	ChemAxon
Polarizability	84.47 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
DeepCCS	[M-2H]-	298.815	30932474
DeepCCS	[M+Na]+	273.033	30932474
AllCCS	[M+H]+	272.3	32859911
AllCCS	[M+H-H2O]+	272.1	32859911
AllCCS	[M+NH4]+	272.4	32859911
AllCCS	[M+Na]+	272.5	32859911
AllCCS	[M-H]-	232.0	32859911
AllCCS	[M+Na-2H]-	237.3	32859911
AllCCS	[M+HCOO]-	243.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Momordin I	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O	3833.7	Standard polar	33892256
Momordin I	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O	5080.0	Standard non polar	33892256
Momordin I	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O	5917.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Momordin I,1TMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	5924.5	Semi standard non polar	33892256
Momordin I,1TMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	5288.3	Standard non polar	33892256
Momordin I,1TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O[Si](C)(C)C)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	5924.3	Semi standard non polar	33892256
Momordin I,1TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O[Si](C)(C)C)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	5307.8	Standard non polar	33892256
Momordin I,1TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O[Si](C)(C)C)C7O)C6O)C(C)(C)C5CCC43C)C2C1	5902.4	Semi standard non polar	33892256
Momordin I,1TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O[Si](C)(C)C)C7O)C6O)C(C)(C)C5CCC43C)C2C1	5309.8	Standard non polar	33892256
Momordin I,1TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	5886.3	Semi standard non polar	33892256
Momordin I,1TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	5295.8	Standard non polar	33892256
Momordin I,1TMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	5938.1	Semi standard non polar	33892256
Momordin I,1TMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	5284.3	Standard non polar	33892256
Momordin I,1TMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	5840.6	Semi standard non polar	33892256
Momordin I,1TMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	5355.6	Standard non polar	33892256
Momordin I,1TMS,isomer #7	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	5772.5	Semi standard non polar	33892256
Momordin I,1TMS,isomer #7	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	5260.0	Standard non polar	33892256
Momordin I,1TBDMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	6142.2	Semi standard non polar	33892256
Momordin I,1TBDMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	5507.9	Standard non polar	33892256
Momordin I,1TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O[Si](C)(C)C(C)(C)C)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	6141.8	Semi standard non polar	33892256
Momordin I,1TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O[Si](C)(C)C(C)(C)C)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	5532.7	Standard non polar	33892256
Momordin I,1TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O[Si](C)(C)C(C)(C)C)C7O)C6O)C(C)(C)C5CCC43C)C2C1	6121.5	Semi standard non polar	33892256
Momordin I,1TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O[Si](C)(C)C(C)(C)C)C7O)C6O)C(C)(C)C5CCC43C)C2C1	5535.4	Standard non polar	33892256
Momordin I,1TBDMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	6108.6	Semi standard non polar	33892256
Momordin I,1TBDMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	5524.9	Standard non polar	33892256
Momordin I,1TBDMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	6155.8	Semi standard non polar	33892256
Momordin I,1TBDMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	5508.7	Standard non polar	33892256
Momordin I,1TBDMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	6063.2	Semi standard non polar	33892256
Momordin I,1TBDMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	5577.9	Standard non polar	33892256
Momordin I,1TBDMS,isomer #7	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	5984.5	Semi standard non polar	33892256
Momordin I,1TBDMS,isomer #7	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1	5492.0	Standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin I 10V, Positive-QTOF	splash10-0671-0000905700-18c04177373b7dc2af97	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin I 20V, Positive-QTOF	splash10-0ap0-0101913000-169b0332264202fb7c4d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin I 40V, Positive-QTOF	splash10-0a4i-1203901000-ca5fdfed344375c09764	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin I 10V, Negative-QTOF	splash10-08g1-1110502900-d064b3695b0ef882f17c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin I 20V, Negative-QTOF	splash10-0a4i-1300923300-13f13fe7e015cf7fe815	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin I 40V, Negative-QTOF	splash10-0a4r-4200920000-119a7581cb4b4d075225	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin I 10V, Positive-QTOF	splash10-014i-0001200900-8a8e2ef590442f6c6d03	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin I 20V, Positive-QTOF	splash10-0gbi-0879423500-0b9211a9e82cf839abb6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin I 40V, Positive-QTOF	splash10-00sr-0920140200-efc376c06a6d36cb636c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin I 10V, Negative-QTOF	splash10-03di-0100000900-441508d4e9d61ad630d8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin I 20V, Negative-QTOF	splash10-08gr-8501139600-74be4c2b2688f718fd9f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin I 40V, Negative-QTOF	splash10-00di-6800096000-6df25b39862e3eb020da	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB015233

KNApSAcK ID

C00057697

Chemspider ID

26511419

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14162549

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 Momordin I (HMDB0036358)

MOL for HMDB0036358 (Momordin I)

3D MOL for HMDB0036358 (Momordin I)

3D SDF for HMDB0036358 (Momordin I)

3D-SDF for HMDB0036358 (Momordin I)

PDB for HMDB0036358 (Momordin I)

3D PDB for HMDB0036358 (Momordin I)

SMILES for HMDB0036358 (Momordin I)

INCHI for HMDB0036358 (Momordin I)

Structure for HMDB0036358 (Momordin I)

3D Structure for HMDB0036358 (Momordin I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra