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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:38:52 UTC

Update Date

2022-03-07 02:56:50 UTC

HMDB ID

HMDB0041017

Secondary Accession Numbers

HMDB41017

Metabolite Identification

Common Name

Momordin Ia

Description

Momordin Ia 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 Ia.

Structure

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


  Mrv0541 05061312192D          

 55 61  0  0  0  0            999 V2000
    0.8532   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872    0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    0.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902   -1.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   -2.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047    0.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047    1.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481   -1.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336    0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481    0.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -0.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    3.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    2.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129    3.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400    0.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400    0.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8545    1.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260   -1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336    1.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626    0.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771    0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771   -2.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0060   -1.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0060    0.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 30  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 40  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 55  1  0  0  0  0
 51 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0041017
     RDKit          3D
Momordin Ia
121127  0  0  0  0  0  0  0  0999 V2000
   -7.1898   -4.5745   -3.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8995   -3.3139   -3.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521   -3.0686   -2.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910   -4.0142   -2.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099   -1.7297   -1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -1.7464   -1.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0627   -0.4586   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -0.5864   -0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677   -0.0764   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    1.0628    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639    1.3720    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    0.0907    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -0.4529    1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -0.7999   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -1.9175   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -1.3418   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545   -0.0136   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387    1.0776   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    0.3190    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    1.7170    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283    1.9083    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1317    1.0847    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    1.4778    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1235    1.1763    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3718    0.4006    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1946   -1.0545    2.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2049    0.9895    3.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526    0.4403    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3943   -0.0173   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3813    1.0408   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988    2.1894   -1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3302    2.1461   -1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4282    3.3372   -1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5133    0.4901   -1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5667   -0.5705   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -0.1911   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -1.3067    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283   -1.2107   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -2.3932   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508   -1.7105   -2.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110    0.3447   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956    1.6138   -0.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4744   -0.2526   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4039    0.7952   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2057    0.8192    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5430    0.5749    0.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4336    1.4005    1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1502    1.6709    2.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5094    0.6060    3.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7280    2.0971    3.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0876    1.2459    3.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9977    2.1178    1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4750    3.1787    0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8231   -1.1388   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6884   -2.1336   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5416   -5.3103   -3.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9615   -4.3968   -4.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2771   -4.9350   -4.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3451   -0.9961   -2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007    0.0060   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517    0.3056   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    0.9968    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    1.9968   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    1.8548   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    2.1169    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -1.2719    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703   -0.6305    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    0.3927    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -0.1928   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024   -2.7585   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760   -2.3337    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -2.0894   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -1.1276   -2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    1.5665   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    1.8947   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120    0.6296   -2.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   -0.3528    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    1.8344    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    2.4931    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    2.8398    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5495    2.6118    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2366    2.1220    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3297    0.6261    2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7807   -1.3516    3.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018   -1.7645    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -1.2641    2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7861    0.5411    3.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436    2.0729    3.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2486    0.6690    2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5883    1.4800    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1022   -0.2589    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9179   -1.0062   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0152   -0.1091   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1659    4.0870   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0925    1.2962   -2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2565   -0.0184   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987   -0.8789   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886   -1.4875   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -2.1565    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6885   -0.9568    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202   -1.7261    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122   -2.2261    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134   -3.3206   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -2.7176    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618   -2.5786   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -2.0650   -2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753   -0.9111   -3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312192D          

 55 61  0  0  0  0            999 V2000
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 29 30  1  0  0  0  0
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 39 40  1  0  0  0  0
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 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041017

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)C(O)C(OC2OCC(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O13/c1-37(2)15-17-42(36(49)50)18-16-40(6)21(22(42)19-37)9-10-25-39(5)13-12-26(38(3,4)24(39)11-14-41(25,40)7)53-35-30(47)31(29(46)32(55-35)33(48)51-8)54-34-28(45)27(44)23(43)20-52-34/h9,22-32,34-35,43-47H,10-20H2,1-8H3,(H,49,50)

> <INCHI_KEY>
YLACYPLYIMKUHI-UHFFFAOYSA-N

> <FORMULA>
C42H66O13

> <MOLECULAR_WEIGHT>
778.9656

> <EXACT_MASS>
778.450342198

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
86.58829213555771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{[3,5-dihydroxy-6-(methoxycarbonyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.149665678

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.939701626727363

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.74425916557506

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52658066213482

> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999996

> <JCHEM_REFRACTIVITY>
197.12510000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{[3,5-dihydroxy-6-(methoxycarbonyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041017
     RDKit          3D
Momordin Ia
121127  0  0  0  0  0  0  0  0999 V2000
   -7.1898   -4.5745   -3.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8995   -3.3139   -3.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521   -3.0686   -2.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910   -4.0142   -2.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099   -1.7297   -1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -1.7464   -1.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0627   -0.4586   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -0.5864   -0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677   -0.0764   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    1.0628    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639    1.3720    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    0.0907    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -0.4529    1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -0.7999   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -1.9175   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -1.3418   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545   -0.0136   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387    1.0776   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    0.3190    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    1.7170    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283    1.9083    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1317    1.0847    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    1.4778    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1235    1.1763    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3718    0.4006    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1276   -2.3932   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1956    1.6138   -0.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4744   -0.2526   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4039    0.7952   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2057    0.8192    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5430    0.5749    0.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4336    1.4005    1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1502    1.6709    2.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5094    0.6060    3.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7280    2.0971    3.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0876    1.2459    3.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9977    2.1178    1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4750    3.1787    0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8231   -1.1388   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6884   -2.1336   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4295    1.8344    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    2.4931    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    2.8398    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5495    2.6118    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2366    2.1220    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3297    0.6261    2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7807   -1.3516    3.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018   -1.7645    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -1.2641    2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7861    0.5411    3.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436    2.0729    3.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2486    0.6690    2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5883    1.4800    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1022   -0.2589    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9179   -1.0062   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0152   -0.1091   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1659    4.0870   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0925    1.2962   -2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2565   -0.0184   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987   -0.8789   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886   -1.4875   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -2.1565    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6885   -0.9568    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202   -1.7261    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122   -2.2261    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134   -3.3206   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -2.7176    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618   -2.5786   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -2.0650   -2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753   -0.9111   -3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7856    0.4911    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5902    1.5006   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6393   -0.8299    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8856   -0.0079    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8226    2.5266    3.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7828    0.9245    4.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7188    3.1145    3.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1466    1.4967    4.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9207    2.2655    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7650    3.8877    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4345   -0.5374   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6369   -1.9534   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.593  -1.450   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.926  -2.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.260  -1.450   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.260   0.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.269   1.626   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.593   1.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.593   0.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.926   0.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.926   2.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.260   3.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.594   2.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.927   3.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.927   4.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.259   0.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.075   0.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.075  -1.450   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.408  -2.220   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.742  -1.450   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.076  -2.220   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.076  -3.760   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.742   0.090   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.076   0.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.076   2.400   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.742   3.170   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.743  -2.220   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.409  -1.450   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.409   0.090   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.743   0.860   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.594  -0.680   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.594   0.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.927   0.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.261   0.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.261   2.400   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.595   3.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.595   4.710   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.538   6.840   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.261   5.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.984   6.840   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.595   0.090   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.595   1.630   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.928   2.400   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.982  -3.580   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.259  -2.220   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.464  -3.580   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.409   3.170   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.409   4.710   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.077  -1.450   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -9.077   0.090   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -10.411   0.860   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -11.744   0.090   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.744  -1.450   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.411  -2.220   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -10.411  -3.760   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -13.078  -2.220   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -13.078   0.860   0.000  0.00  0.00           O+0
CONECT    1    2    7   43                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8   30                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    1    6    8   14                                             
CONECT    8    4    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13   33                                                  
CONECT   13   12   37                                                       
CONECT   14    7   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   43                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   45                                                  
CONECT   24   23                                                            
CONECT   25   26   47                                                       
CONECT   26   19   25   27                                                  
CONECT   27   22   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30    4   11   29   31                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   12   32   34   40                                             
CONECT   34   33   35                                                       
CONECT   35   34   37                                                       
CONECT   36   37                                                            
CONECT   37   13   35   36   38                                             
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   33   39   41                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43    1   16   42   44                                             
CONECT   44   43                                                            
CONECT   45   23   46                                                       
CONECT   46   45                                                            
CONECT   47   25   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52   54                                                  
CONECT   52   47   51   53                                                  
CONECT   53   52                                                            
CONECT   54   51                                                            
CONECT   55   50                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

COMPND    HMDB0041017
HETATM    1  C1  UNL     1      -7.190  -4.574  -3.950  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.900  -3.314  -3.379  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.852  -3.069  -2.512  1.00  0.00           C  
HETATM    4  O2  UNL     1      -5.091  -4.014  -2.194  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.610  -1.730  -1.956  1.00  0.00           C  
HETATM    6  O3  UNL     1      -4.508  -1.746  -1.109  1.00  0.00           O  
HETATM    7  C4  UNL     1      -4.063  -0.459  -0.849  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.911  -0.586  -0.073  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.768  -0.076  -0.721  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.302   1.063   0.113  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.164   1.372   0.056  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.958   0.091   0.255  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.494  -0.453   1.607  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.615  -0.800  -0.882  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.589  -1.917  -0.919  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.883  -1.342  -1.462  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.254  -0.014  -0.834  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.339   1.078  -1.876  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.439   0.319   0.363  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.766   1.717   0.820  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.228   1.908   0.812  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.132   1.085   0.302  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.592   1.478   0.400  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.124   1.176   1.748  1.00  0.00           C  
HETATM   25  C21 UNL     1       8.372   0.401   1.870  1.00  0.00           C  
HETATM   26  C22 UNL     1       8.195  -1.055   2.251  1.00  0.00           C  
HETATM   27  C23 UNL     1       9.205   0.989   3.036  1.00  0.00           C  
HETATM   28  C24 UNL     1       9.253   0.440   0.642  1.00  0.00           C  
HETATM   29  C25 UNL     1       8.394  -0.017  -0.505  1.00  0.00           C  
HETATM   30  C26 UNL     1       7.381   1.041  -0.780  1.00  0.00           C  
HETATM   31  C27 UNL     1       8.099   2.189  -1.426  1.00  0.00           C  
HETATM   32  O5  UNL     1       9.330   2.146  -1.610  1.00  0.00           O  
HETATM   33  O6  UNL     1       7.428   3.337  -1.845  1.00  0.00           O  
HETATM   34  C28 UNL     1       6.513   0.490  -1.925  1.00  0.00           C  
HETATM   35  C29 UNL     1       5.567  -0.571  -1.493  1.00  0.00           C  
HETATM   36  C30 UNL     1       4.696  -0.191  -0.340  1.00  0.00           C  
HETATM   37  C31 UNL     1       4.772  -1.307   0.683  1.00  0.00           C  
HETATM   38  C32 UNL     1      -0.828  -1.211  -0.931  1.00  0.00           C  
HETATM   39  C33 UNL     1      -1.128  -2.393  -0.045  1.00  0.00           C  
HETATM   40  C34 UNL     1      -1.051  -1.711  -2.372  1.00  0.00           C  
HETATM   41  C35 UNL     1      -5.111   0.345  -0.160  1.00  0.00           C  
HETATM   42  O7  UNL     1      -5.196   1.614  -0.747  1.00  0.00           O  
HETATM   43  C36 UNL     1      -6.474  -0.253  -0.111  1.00  0.00           C  
HETATM   44  O8  UNL     1      -7.404   0.795  -0.114  1.00  0.00           O  
HETATM   45  C37 UNL     1      -8.206   0.819   1.020  1.00  0.00           C  
HETATM   46  O9  UNL     1      -9.543   0.575   0.712  1.00  0.00           O  
HETATM   47  C38 UNL     1     -10.434   1.400   1.350  1.00  0.00           C  
HETATM   48  C39 UNL     1     -10.150   1.671   2.790  1.00  0.00           C  
HETATM   49  O10 UNL     1     -10.509   0.606   3.616  1.00  0.00           O  
HETATM   50  C40 UNL     1      -8.728   2.097   3.040  1.00  0.00           C  
HETATM   51  O11 UNL     1      -8.088   1.246   3.946  1.00  0.00           O  
HETATM   52  C41 UNL     1      -7.998   2.118   1.719  1.00  0.00           C  
HETATM   53  O12 UNL     1      -8.475   3.179   0.944  1.00  0.00           O  
HETATM   54  C42 UNL     1      -6.823  -1.139  -1.278  1.00  0.00           C  
HETATM   55  O13 UNL     1      -7.688  -2.134  -0.811  1.00  0.00           O  
HETATM   56  H1  UNL     1      -7.542  -5.310  -3.201  1.00  0.00           H  
HETATM   57  H2  UNL     1      -7.961  -4.397  -4.730  1.00  0.00           H  
HETATM   58  H3  UNL     1      -6.277  -4.935  -4.466  1.00  0.00           H  
HETATM   59  H4  UNL     1      -5.345  -0.996  -2.776  1.00  0.00           H  
HETATM   60  H5  UNL     1      -3.801   0.006  -1.833  1.00  0.00           H  
HETATM   61  H6  UNL     1      -2.152   0.306  -1.714  1.00  0.00           H  
HETATM   62  H7  UNL     1      -1.686   0.997   1.174  1.00  0.00           H  
HETATM   63  H8  UNL     1      -1.817   1.997  -0.272  1.00  0.00           H  
HETATM   64  H9  UNL     1       0.342   1.855  -0.919  1.00  0.00           H  
HETATM   65  H10 UNL     1       0.380   2.117   0.830  1.00  0.00           H  
HETATM   66  H11 UNL     1       1.148  -1.272   1.955  1.00  0.00           H  
HETATM   67  H12 UNL     1      -0.570  -0.630   1.666  1.00  0.00           H  
HETATM   68  H13 UNL     1       0.700   0.393   2.329  1.00  0.00           H  
HETATM   69  H14 UNL     1       0.781  -0.193  -1.822  1.00  0.00           H  
HETATM   70  H15 UNL     1       1.302  -2.758  -1.578  1.00  0.00           H  
HETATM   71  H16 UNL     1       1.776  -2.334   0.094  1.00  0.00           H  
HETATM   72  H17 UNL     1       3.670  -2.089  -1.468  1.00  0.00           H  
HETATM   73  H18 UNL     1       2.674  -1.128  -2.554  1.00  0.00           H  
HETATM   74  H19 UNL     1       2.377   1.567  -2.109  1.00  0.00           H  
HETATM   75  H20 UNL     1       4.015   1.895  -1.573  1.00  0.00           H  
HETATM   76  H21 UNL     1       3.712   0.630  -2.826  1.00  0.00           H  
HETATM   77  H22 UNL     1       2.838  -0.353   1.187  1.00  0.00           H  
HETATM   78  H23 UNL     1       2.429   1.834   1.880  1.00  0.00           H  
HETATM   79  H24 UNL     1       2.317   2.493   0.164  1.00  0.00           H  
HETATM   80  H25 UNL     1       4.591   2.840   1.283  1.00  0.00           H  
HETATM   81  H26 UNL     1       6.550   2.612   0.311  1.00  0.00           H  
HETATM   82  H27 UNL     1       7.237   2.122   2.363  1.00  0.00           H  
HETATM   83  H28 UNL     1       6.330   0.626   2.338  1.00  0.00           H  
HETATM   84  H29 UNL     1       8.781  -1.352   3.149  1.00  0.00           H  
HETATM   85  H30 UNL     1       8.502  -1.764   1.461  1.00  0.00           H  
HETATM   86  H31 UNL     1       7.123  -1.264   2.542  1.00  0.00           H  
HETATM   87  H32 UNL     1       8.786   0.541   3.965  1.00  0.00           H  
HETATM   88  H33 UNL     1       9.044   2.073   3.096  1.00  0.00           H  
HETATM   89  H34 UNL     1      10.249   0.669   2.957  1.00  0.00           H  
HETATM   90  H35 UNL     1       9.588   1.480   0.535  1.00  0.00           H  
HETATM   91  H36 UNL     1      10.102  -0.259   0.832  1.00  0.00           H  
HETATM   92  H37 UNL     1       7.918  -1.006  -0.298  1.00  0.00           H  
HETATM   93  H38 UNL     1       9.015  -0.109  -1.434  1.00  0.00           H  
HETATM   94  H39 UNL     1       7.166   4.087  -1.224  1.00  0.00           H  
HETATM   95  H40 UNL     1       6.093   1.296  -2.549  1.00  0.00           H  
HETATM   96  H41 UNL     1       7.257  -0.018  -2.614  1.00  0.00           H  
HETATM   97  H42 UNL     1       4.999  -0.879  -2.405  1.00  0.00           H  
HETATM   98  H43 UNL     1       6.189  -1.487  -1.258  1.00  0.00           H  
HETATM   99  H44 UNL     1       4.116  -2.157   0.486  1.00  0.00           H  
HETATM  100  H45 UNL     1       4.689  -0.957   1.731  1.00  0.00           H  
HETATM  101  H46 UNL     1       5.820  -1.726   0.605  1.00  0.00           H  
HETATM  102  H47 UNL     1      -2.012  -2.226   0.630  1.00  0.00           H  
HETATM  103  H48 UNL     1      -1.413  -3.321  -0.624  1.00  0.00           H  
HETATM  104  H49 UNL     1      -0.223  -2.718   0.540  1.00  0.00           H  
HETATM  105  H50 UNL     1      -1.762  -2.579  -2.376  1.00  0.00           H  
HETATM  106  H51 UNL     1      -0.134  -2.065  -2.838  1.00  0.00           H  
HETATM  107  H52 UNL     1      -1.475  -0.911  -3.015  1.00  0.00           H  
HETATM  108  H53 UNL     1      -4.786   0.491   0.913  1.00  0.00           H  
HETATM  109  H54 UNL     1      -5.590   1.501  -1.628  1.00  0.00           H  
HETATM  110  H55 UNL     1      -6.639  -0.830   0.848  1.00  0.00           H  
HETATM  111  H56 UNL     1      -7.886  -0.008   1.681  1.00  0.00           H  
HETATM  112  H57 UNL     1     -11.423   0.851   1.330  1.00  0.00           H  
HETATM  113  H58 UNL     1     -10.634   2.319   0.750  1.00  0.00           H  
HETATM  114  H59 UNL     1     -10.823   2.527   3.089  1.00  0.00           H  
HETATM  115  H60 UNL     1     -10.783   0.925   4.524  1.00  0.00           H  
HETATM  116  H61 UNL     1      -8.719   3.115   3.492  1.00  0.00           H  
HETATM  117  H62 UNL     1      -7.147   1.497   4.017  1.00  0.00           H  
HETATM  118  H63 UNL     1      -6.921   2.265   1.952  1.00  0.00           H  
HETATM  119  H64 UNL     1      -8.765   3.888   1.571  1.00  0.00           H  
HETATM  120  H65 UNL     1      -7.435  -0.537  -2.013  1.00  0.00           H  
HETATM  121  H66 UNL     1      -8.637  -1.953  -1.041  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   54   59
CONECT    6    7
CONECT    7    8   41   60
CONECT    8    9
CONECT    9   10   38   61
CONECT   10   11   62   63
CONECT   11   12   64   65
CONECT   12   13   14   19
CONECT   13   66   67   68
CONECT   14   15   38   69
CONECT   15   16   70   71
CONECT   16   17   72   73
CONECT   17   18   19   36
CONECT   18   74   75   76
CONECT   19   20   77
CONECT   20   21   78   79
CONECT   21   22   22   80
CONECT   22   23   36
CONECT   23   24   30   81
CONECT   24   25   82   83
CONECT   25   26   27   28
CONECT   26   84   85   86
CONECT   27   87   88   89
CONECT   28   29   90   91
CONECT   29   30   92   93
CONECT   30   31   34
CONECT   31   32   32   33
CONECT   33   94
CONECT   34   35   95   96
CONECT   35   36   97   98
CONECT   36   37
CONECT   37   99  100  101
CONECT   38   39   40
CONECT   39  102  103  104
CONECT   40  105  106  107
CONECT   41   42   43  108
CONECT   42  109
CONECT   43   44   54  110
CONECT   44   45
CONECT   45   46   52  111
CONECT   46   47
CONECT   47   48  112  113
CONECT   48   49   50  114
CONECT   49  115
CONECT   50   51   52  116
CONECT   51  117
CONECT   52   53  118
CONECT   53  119
CONECT   54   55  120
CONECT   55  121
END

HMDB0041017
     RDKit          3D
Momordin Ia
121127  0  0  0  0  0  0  0  0999 V2000
   -7.1898   -4.5745   -3.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8995   -3.3139   -3.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521   -3.0686   -2.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910   -4.0142   -2.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099   -1.7297   -1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -1.7464   -1.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0627   -0.4586   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -0.5864   -0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677   -0.0764   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    1.0628    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639    1.3720    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    0.0907    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -0.4529    1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -0.7999   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -1.9175   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -1.3418   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545   -0.0136   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387    1.0776   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    0.3190    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    1.7170    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283    1.9083    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1317    1.0847    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    1.4778    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1235    1.1763    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3718    0.4006    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1946   -1.0545    2.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2049    0.9895    3.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526    0.4403    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3943   -0.0173   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3813    1.0408   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988    2.1894   -1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3302    2.1461   -1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4282    3.3372   -1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5133    0.4901   -1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5667   -0.5705   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -0.1911   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -1.3067    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283   -1.2107   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -2.3932   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508   -1.7105   -2.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110    0.3447   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956    1.6138   -0.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4744   -0.2526   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4039    0.7952   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2057    0.8192    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5430    0.5749    0.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4336    1.4005    1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1502    1.6709    2.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5094    0.6060    3.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7280    2.0971    3.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0876    1.2459    3.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9977    2.1178    1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4750    3.1787    0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8231   -1.1388   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6884   -2.1336   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5416   -5.3103   -3.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9615   -4.3968   -4.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2771   -4.9350   -4.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3451   -0.9961   -2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007    0.0060   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517    0.3056   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    0.9968    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    1.9968   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    1.8548   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    2.1169    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -1.2719    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703   -0.6305    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    0.3927    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -0.1928   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024   -2.7585   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760   -2.3337    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -2.0894   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -1.1276   -2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    1.5665   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    1.8947   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120    0.6296   -2.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   -0.3528    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    1.8344    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    2.4931    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    2.8398    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5495    2.6118    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2366    2.1220    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1227   -1.2641    2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0436    2.0729    3.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5883    1.4800    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1022   -0.2589    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9179   -1.0062   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7618   -2.5786   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -2.0650   -2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753   -0.9111   -3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7856    0.4911    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5902    1.5006   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6393   -0.8299    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8856   -0.0079    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4230    0.8505    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6342    2.3186    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8226    2.5266    3.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7828    0.9245    4.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7188    3.1145    3.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1466    1.4967    4.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9207    2.2655    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7650    3.8877    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4345   -0.5374   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6369   -1.9534   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-{[3,5-dihydroxy-6-(methoxycarbonyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₄₂H₆₆O₁₃

Average Molecular Weight

778.9656

Monoisotopic Molecular Weight

778.450342198

IUPAC Name

10-{[3,5-dihydroxy-6-(methoxycarbonyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10-{[3,5-dihydroxy-6-(methoxycarbonyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

95851-46-0

SMILES

COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)C(O)C(OC2OCC(O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C42H66O13/c1-37(2)15-17-42(36(49)50)18-16-40(6)21(22(42)19-37)9-10-25-39(5)13-12-26(38(3,4)24(39)11-14-41(25,40)7)53-35-30(47)31(29(46)32(55-35)33(48)51-8)54-34-28(45)27(44)23(43)20-52-34/h9,22-32,34-35,43-47H,10-20H2,1-8H3,(H,49,50)

InChI Key

YLACYPLYIMKUHI-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
Pyran
Oxane
Hydroxy acid
Methyl ester
Carboxylic acid ester
Secondary alcohol
Polyol
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041017)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041017)

Source

Endogenous

Endogenous (HMDB: HMDB0041017)

Plant

Plant (HMDB: HMDB0041017)

Animal

Animal (HMDB: HMDB0041017)

Exogenous

Food

Food (HMDB: HMDB0041017)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041017)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041017)

Cellular process

Cell signaling (HMDB: HMDB0041017)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041017)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041017)

Nutrient

Nutrient (HMDB: HMDB0041017)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041017)

Emulsifier (HMDB: HMDB0041017)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	4.08	ALOGPS
logP	4.15	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	197.13 m³·mol⁻¹	ChemAxon
Polarizability	86.59 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]-	298.327	30932474
DeepCCS	[M+Na]+	273.05	30932474
AllCCS	[M+H]+	275.4	32859911
AllCCS	[M+H-H2O]+	275.2	32859911
AllCCS	[M+NH4]+	275.6	32859911
AllCCS	[M+Na]+	275.6	32859911
AllCCS	[M-H]-	232.8	32859911
AllCCS	[M+Na-2H]-	238.3	32859911
AllCCS	[M+HCOO]-	244.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Momordin Ia	COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)C(O)C(OC2OCC(O)C(O)C2O)C1O	3746.0	Standard polar	33892256
Momordin Ia	COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)C(O)C(OC2OCC(O)C(O)C2O)C1O	4938.6	Standard non polar	33892256
Momordin Ia	COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)C(O)C(OC2OCC(O)C(O)C2O)C1O	5883.9	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 - Momordin Ia GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordin Ia GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordin Ia GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordin Ia GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordin Ia GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordin Ia GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordin Ia GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordin Ia GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordin Ia GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordin Ia GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordin Ia GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordin Ia GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin Ia 10V, Positive-QTOF	splash10-0bvs-0000905600-1022800546933522adf1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin Ia 20V, Positive-QTOF	splash10-0a4r-0101903000-2d0389f914dd5219115c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin Ia 40V, Positive-QTOF	splash10-0a4i-1203901000-c250882870f523068fa4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin Ia 10V, Negative-QTOF	splash10-0a71-1220502900-762b3c84609fd2ae4e39	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin Ia 20V, Negative-QTOF	splash10-0a4i-1300904200-fb09a105506577439d49	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin Ia 40V, Negative-QTOF	splash10-0a4r-3200910000-0be52febf663440699c5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin Ia 10V, Negative-QTOF	splash10-004i-0000011900-abb62211c046cb19b06b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin Ia 20V, Negative-QTOF	splash10-002b-5300052900-46154bd06a91c5817e49	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin Ia 40V, Negative-QTOF	splash10-0a6r-5200192100-49089bf848d2ff054788	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin Ia 10V, Positive-QTOF	splash10-004i-0001100900-6aa5148c966176647a63	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin Ia 20V, Positive-QTOF	splash10-00mn-0746339400-0c5d81ef505f131294b4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin Ia 40V, Positive-QTOF	splash10-00kr-0930111000-65fb5926fb5d4aa07534	2021-09-24	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

FDB020881

KNApSAcK ID

C00057700

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14162560

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 Ia (HMDB0041017)

MOL for HMDB0041017 (Momordin Ia)

3D MOL for HMDB0041017 (Momordin Ia)

3D SDF for HMDB0041017 (Momordin Ia)

3D-SDF for HMDB0041017 (Momordin Ia)

PDB for HMDB0041017 (Momordin Ia)

3D PDB for HMDB0041017 (Momordin Ia)

SMILES for HMDB0041017 (Momordin Ia)

INCHI for HMDB0041017 (Momordin Ia)

Structure for HMDB0041017 (Momordin Ia)

3D Structure for HMDB0041017 (Momordin Ia)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra