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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:42:33 UTC

Update Date

2022-03-07 02:54:36 UTC

HMDB ID

HMDB0035697

Secondary Accession Numbers

HMDB35697

Metabolite Identification

Common Name

Momordicoside E

Description

Momordicoside E belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review a significant number of articles have been published on Momordicoside E.

Structure

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

  Mrv0541 05061308392D          

 49 54  0  0  0  0            999 V2000
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4163   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678   -0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3875    0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5754    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0435    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2284   -1.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4799   -0.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9193    1.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2951    1.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314    0.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3238   -0.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 18  1  1  0  0  0  0
 18 15  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20  7  2  0  0  0  0
 21  8  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34  2  1  0  0  0  0
 34  3  1  0  0  0  0
 34 20  1  0  0  0  0
 34 25  1  0  0  0  0
 35  4  1  0  0  0  0
 35 13  1  0  0  0  0
 35 21  1  0  0  0  0
 35 24  1  0  0  0  0
 36  5  1  0  0  0  0
 36 14  1  0  0  0  0
 36 19  1  0  0  0  0
 37  6  1  0  0  0  0
 37 12  1  0  0  0  0
 37 24  1  0  0  0  0
 37 36  1  0  0  0  0
 38 15  2  0  0  0  0
 39 16  1  0  0  0  0
 40 26  1  0  0  0  0
 41 27  1  0  0  0  0
 42 28  1  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 46 17  1  0  0  0  0
 46 32  1  0  0  0  0
 47 22  1  0  0  0  0
 47 32  1  0  0  0  0
 48 23  1  0  0  0  0
 48 33  1  0  0  0  0
 49 25  1  0  0  0  0
 49 33  1  0  0  0  0
M  END

HMDB0035697
     RDKit          3D
Momordicoside E
109114  0  0  0  0  0  0  0  0999 V2000
   -9.6480   -0.1841    2.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4626    0.5065    1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0726    0.9380    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1686    2.1277   -0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3186   -0.4292    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5974   -1.6899    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3186   -2.0092   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7697   -0.6427   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782   -0.0765   -1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -0.5946   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642   -1.3470   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983   -1.1475   -2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -0.2346   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    0.7328   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    0.4120    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742    0.2305    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -0.2945   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    0.1682   -0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -0.8156   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   -0.4769    0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411    0.8744    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201    1.1368    1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    0.4520    1.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859    0.7388    1.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6123   -0.3713    2.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8598   -0.7288    2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0668   -2.1971    2.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9998   -2.3823    3.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9467   -0.6837    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0341   -1.5412    0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7911    0.7381    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0284    1.2684   -0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179    1.5491    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0385    2.0764    2.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025    1.5042   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    2.4595   -0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023    0.5839   -1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982    0.5964   -2.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -0.8234   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783   -1.5698   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.1108   -1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796   -1.1293   -2.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454    1.2527   -2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    0.8151   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094    1.4767   -2.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223    1.7314    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7465    1.4861    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148    0.0380    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957   -0.4642    1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4976    0.5420    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4005   -0.3021    3.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9489   -1.0948    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2773    1.4033    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4668    0.2521   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2158   -0.8388    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4032   -1.5373   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9047   -2.5542    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6509   -2.6908    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5647   -2.4644   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5626   -0.6124   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8334    0.9762   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0961   -0.2062   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -1.1075    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988   -2.4439   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -1.2022   -2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -1.8766   -2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    1.7438   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    1.2230    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -0.5267    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951    1.2417    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -0.3609    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -1.4093   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -1.8208   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    1.3811    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    0.7910    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344    2.2419    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    1.4346    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666   -0.1325    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627   -2.4732    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561   -2.7557    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7107   -2.9874    4.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9783   -1.0523    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3376   -1.7058   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355    0.7057   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9298    2.0511   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708    2.3876    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5530    2.5264    2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096    2.1225   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    2.9250   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    0.9771   -2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760   -0.3080   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -1.3072   -2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745   -2.3939   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -2.1652   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -0.8951   -3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -0.9282   -3.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135    2.0373   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    1.5030   -3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104    1.1407   -3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376    2.1871   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    2.1464   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396    0.7755   -2.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642    1.9324    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323    2.7838   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379    1.9459    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4119    2.0663    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568   -0.3775    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.1703    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693   -1.5204    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 17 41  1  0
 41 42  1  0
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M  END

  Mrv0541 05061308392D          

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M  END
> <DATABASE_ID>
HMDB0035697

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C=O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O12/c1-18(15-38)19-11-12-37(6)24-9-7-20-21(35(24,4)13-14-36(19,37)5)8-10-25(34(20,2)3)49-33-31(45)29(43)27(41)23(48-33)17-46-32-30(44)28(42)26(40)22(16-39)47-32/h7,15,18-19,21-33,39-45H,8-14,16-17H2,1-6H3

> <INCHI_KEY>
JSJMNXVHBCPZCJ-UHFFFAOYSA-N

> <FORMULA>
C37H60O12

> <MOLECULAR_WEIGHT>
696.8651

> <EXACT_MASS>
696.408477384

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
76.53824839400305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)propanal

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
1.3260539439999994

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432705578945246

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910506678841942

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
176.60120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)propanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035697
     RDKit          3D
Momordicoside E
109114  0  0  0  0  0  0  0  0999 V2000
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    8.3376   -1.7058   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355    0.7057   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9298    2.0511   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708    2.3876    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5530    2.5264    2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096    2.1225   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    2.9250   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    0.9771   -2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760   -0.3080   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -1.3072   -2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745   -2.3939   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -2.1652   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -0.8951   -3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -0.9282   -3.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135    2.0373   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    1.5030   -3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104    1.1407   -3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376    2.1871   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    2.1464   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396    0.7755   -2.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642    1.9324    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323    2.7838   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379    1.9459    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4119    2.0663    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568   -0.3775    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.1703    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693   -1.5204    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
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 39 19  1  0
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  1 50  1  0
  1 51  1  0
  1 52  1  0
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  3 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
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 45100  1  0
 45101  1  0
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 49109  1  0
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       2.558   4.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.519  -2.124   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.381  -1.452   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.355  -1.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.177  -2.847   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.575   2.040   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.654  -1.399   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.059   2.311   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.647  -0.221   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.536   3.760   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.123   1.227   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.020   4.031   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.607   1.498   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.028   2.854   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.615   0.321   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.551   1.405   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.493   4.025   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      24.693  -3.118   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      25.162  -0.492   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      17.529   4.937   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      24.116   2.404   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      14.497   5.479   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      21.084   2.947   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.512   3.125   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      19.099   0.592   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      21.138  -1.127   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      16.067   1.134   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   34                                                            
CONECT    3   34                                                            
CONECT    4   35                                                            
CONECT    5   36                                                            
CONECT    6   37                                                            
CONECT    7    9   20                                                       
CONECT    8   10   21                                                       
CONECT    9    7   24                                                       
CONECT   10    8   25                                                       
CONECT   11   12   19                                                       
CONECT   12   11   37                                                       
CONECT   13   14   35                                                       
CONECT   14   13   36                                                       
CONECT   15   18   38                                                       
CONECT   16   22   39                                                       
CONECT   17   23   46                                                       
CONECT   18    1   15   19                                                  
CONECT   19   11   18   36                                                  
CONECT   20    7   21   34                                                  
CONECT   21    8   20   35                                                  
CONECT   22   16   26   47                                                  
CONECT   23   17   27   48                                                  
CONECT   24    9   35   37                                                  
CONECT   25   10   34   49                                                  
CONECT   26   22   28   40                                                  
CONECT   27   23   29   41                                                  
CONECT   28   26   30   42                                                  
CONECT   29   27   31   43                                                  
CONECT   30   28   32   44                                                  
CONECT   31   29   33   45                                                  
CONECT   32   30   46   47                                                  
CONECT   33   31   48   49                                                  
CONECT   34    2    3   20   25                                             
CONECT   35    4   13   21   24                                             
CONECT   36    5   14   19   37                                             
CONECT   37    6   12   24   36                                             
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   26                                                            
CONECT   41   27                                                            
CONECT   42   28                                                            
CONECT   43   29                                                            
CONECT   44   30                                                            
CONECT   45   31                                                            
CONECT   46   17   32                                                       
CONECT   47   22   32                                                       
CONECT   48   23   33                                                       
CONECT   49   25   33                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

COMPND    HMDB0035697
HETATM    1  C1  UNL     1      -9.648  -0.184   2.204  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.463   0.507   1.483  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.073   0.938   0.196  1.00  0.00           C  
HETATM    4  O1  UNL     1      -9.169   2.128  -0.113  1.00  0.00           O  
HETATM    5  C4  UNL     1      -7.319  -0.429   1.363  1.00  0.00           C  
HETATM    6  C5  UNL     1      -7.597  -1.690   0.572  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.319  -2.009  -0.172  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.770  -0.643  -0.438  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.578  -0.077  -1.550  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.285  -0.595  -0.687  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.864  -1.347  -1.897  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.398  -1.148  -2.131  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.674  -0.235  -1.567  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.255   0.733  -0.603  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.647   0.412   0.721  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.174   0.230   0.696  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.472  -0.294  -0.522  1.00  0.00           C  
HETATM   18  O2  UNL     1       1.795   0.168  -0.669  1.00  0.00           O  
HETATM   19  C17 UNL     1       2.744  -0.816  -0.551  1.00  0.00           C  
HETATM   20  O3  UNL     1       3.485  -0.477   0.618  1.00  0.00           O  
HETATM   21  C18 UNL     1       3.741   0.874   0.608  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.920   1.137   1.527  1.00  0.00           C  
HETATM   23  O4  UNL     1       6.056   0.452   1.101  1.00  0.00           O  
HETATM   24  C20 UNL     1       7.086   0.739   1.984  1.00  0.00           C  
HETATM   25  O5  UNL     1       7.612  -0.371   2.597  1.00  0.00           O  
HETATM   26  C21 UNL     1       8.860  -0.729   2.139  1.00  0.00           C  
HETATM   27  C22 UNL     1       9.067  -2.197   2.520  1.00  0.00           C  
HETATM   28  O6  UNL     1       9.000  -2.382   3.881  1.00  0.00           O  
HETATM   29  C23 UNL     1       8.947  -0.684   0.624  1.00  0.00           C  
HETATM   30  O7  UNL     1       8.034  -1.541   0.042  1.00  0.00           O  
HETATM   31  C24 UNL     1       8.791   0.738   0.137  1.00  0.00           C  
HETATM   32  O8  UNL     1      10.028   1.268  -0.203  1.00  0.00           O  
HETATM   33  C25 UNL     1       8.118   1.549   1.215  1.00  0.00           C  
HETATM   34  O9  UNL     1       9.038   2.076   2.103  1.00  0.00           O  
HETATM   35  C26 UNL     1       3.902   1.504  -0.728  1.00  0.00           C  
HETATM   36  O10 UNL     1       4.941   2.459  -0.608  1.00  0.00           O  
HETATM   37  C27 UNL     1       4.302   0.584  -1.841  1.00  0.00           C  
HETATM   38  O11 UNL     1       5.698   0.596  -2.050  1.00  0.00           O  
HETATM   39  C28 UNL     1       3.785  -0.823  -1.646  1.00  0.00           C  
HETATM   40  O12 UNL     1       4.878  -1.570  -1.143  1.00  0.00           O  
HETATM   41  C29 UNL     1      -0.231  -0.111  -1.821  1.00  0.00           C  
HETATM   42  C30 UNL     1       0.180  -1.129  -2.862  1.00  0.00           C  
HETATM   43  C31 UNL     1       0.045   1.253  -2.436  1.00  0.00           C  
HETATM   44  C32 UNL     1      -3.753   0.815  -0.679  1.00  0.00           C  
HETATM   45  C33 UNL     1      -4.009   1.477  -2.060  1.00  0.00           C  
HETATM   46  C34 UNL     1      -4.322   1.731   0.324  1.00  0.00           C  
HETATM   47  C35 UNL     1      -5.747   1.486   0.753  1.00  0.00           C  
HETATM   48  C36 UNL     1      -6.015   0.038   0.902  1.00  0.00           C  
HETATM   49  C37 UNL     1      -4.996  -0.464   1.934  1.00  0.00           C  
HETATM   50  H1  UNL     1     -10.498   0.542   2.112  1.00  0.00           H  
HETATM   51  H2  UNL     1      -9.401  -0.302   3.262  1.00  0.00           H  
HETATM   52  H3  UNL     1      -9.949  -1.095   1.686  1.00  0.00           H  
HETATM   53  H4  UNL     1      -8.277   1.403   2.067  1.00  0.00           H  
HETATM   54  H5  UNL     1      -9.467   0.252  -0.544  1.00  0.00           H  
HETATM   55  H6  UNL     1      -7.216  -0.839   2.440  1.00  0.00           H  
HETATM   56  H7  UNL     1      -8.403  -1.537  -0.153  1.00  0.00           H  
HETATM   57  H8  UNL     1      -7.905  -2.554   1.194  1.00  0.00           H  
HETATM   58  H9  UNL     1      -5.651  -2.691   0.342  1.00  0.00           H  
HETATM   59  H10 UNL     1      -6.565  -2.464  -1.156  1.00  0.00           H  
HETATM   60  H11 UNL     1      -7.563  -0.612  -1.721  1.00  0.00           H  
HETATM   61  H12 UNL     1      -6.833   0.976  -1.507  1.00  0.00           H  
HETATM   62  H13 UNL     1      -6.096  -0.206  -2.566  1.00  0.00           H  
HETATM   63  H14 UNL     1      -3.794  -1.107   0.165  1.00  0.00           H  
HETATM   64  H15 UNL     1      -3.999  -2.444  -1.641  1.00  0.00           H  
HETATM   65  H16 UNL     1      -4.415  -1.202  -2.815  1.00  0.00           H  
HETATM   66  H17 UNL     1      -1.965  -1.877  -2.856  1.00  0.00           H  
HETATM   67  H18 UNL     1      -1.880   1.744  -0.963  1.00  0.00           H  
HETATM   68  H19 UNL     1      -1.872   1.223   1.433  1.00  0.00           H  
HETATM   69  H20 UNL     1      -2.068  -0.527   1.164  1.00  0.00           H  
HETATM   70  H21 UNL     1       0.295   1.242   0.895  1.00  0.00           H  
HETATM   71  H22 UNL     1       0.142  -0.361   1.609  1.00  0.00           H  
HETATM   72  H23 UNL     1       0.587  -1.409  -0.363  1.00  0.00           H  
HETATM   73  H24 UNL     1       2.360  -1.821  -0.372  1.00  0.00           H  
HETATM   74  H25 UNL     1       2.863   1.381   1.104  1.00  0.00           H  
HETATM   75  H26 UNL     1       4.657   0.791   2.551  1.00  0.00           H  
HETATM   76  H27 UNL     1       5.134   2.242   1.571  1.00  0.00           H  
HETATM   77  H28 UNL     1       6.740   1.435   2.802  1.00  0.00           H  
HETATM   78  H29 UNL     1       9.667  -0.133   2.565  1.00  0.00           H  
HETATM   79  H30 UNL     1      10.063  -2.473   2.113  1.00  0.00           H  
HETATM   80  H31 UNL     1       8.256  -2.756   2.014  1.00  0.00           H  
HETATM   81  H32 UNL     1       9.711  -2.987   4.167  1.00  0.00           H  
HETATM   82  H33 UNL     1       9.978  -1.052   0.358  1.00  0.00           H  
HETATM   83  H34 UNL     1       8.338  -1.706  -0.891  1.00  0.00           H  
HETATM   84  H35 UNL     1       8.135   0.706  -0.773  1.00  0.00           H  
HETATM   85  H36 UNL     1       9.930   2.051  -0.776  1.00  0.00           H  
HETATM   86  H37 UNL     1       7.571   2.388   0.735  1.00  0.00           H  
HETATM   87  H38 UNL     1       8.553   2.526   2.822  1.00  0.00           H  
HETATM   88  H39 UNL     1       3.010   2.122  -1.040  1.00  0.00           H  
HETATM   89  H40 UNL     1       5.039   2.925  -1.489  1.00  0.00           H  
HETATM   90  H41 UNL     1       3.857   0.977  -2.783  1.00  0.00           H  
HETATM   91  H42 UNL     1       6.076  -0.308  -2.079  1.00  0.00           H  
HETATM   92  H43 UNL     1       3.492  -1.307  -2.571  1.00  0.00           H  
HETATM   93  H44 UNL     1       4.474  -2.394  -0.735  1.00  0.00           H  
HETATM   94  H45 UNL     1       0.027  -2.165  -2.564  1.00  0.00           H  
HETATM   95  H46 UNL     1       1.223  -0.895  -3.157  1.00  0.00           H  
HETATM   96  H47 UNL     1      -0.431  -0.928  -3.770  1.00  0.00           H  
HETATM   97  H48 UNL     1       0.213   2.037  -1.697  1.00  0.00           H  
HETATM   98  H49 UNL     1      -0.711   1.503  -3.206  1.00  0.00           H  
HETATM   99  H50 UNL     1       1.010   1.141  -3.010  1.00  0.00           H  
HETATM  100  H51 UNL     1      -3.138   2.187  -2.191  1.00  0.00           H  
HETATM  101  H52 UNL     1      -4.879   2.146  -2.034  1.00  0.00           H  
HETATM  102  H53 UNL     1      -3.940   0.776  -2.880  1.00  0.00           H  
HETATM  103  H54 UNL     1      -3.664   1.932   1.225  1.00  0.00           H  
HETATM  104  H55 UNL     1      -4.332   2.784  -0.120  1.00  0.00           H  
HETATM  105  H56 UNL     1      -5.838   1.946   1.786  1.00  0.00           H  
HETATM  106  H57 UNL     1      -6.412   2.066   0.127  1.00  0.00           H  
HETATM  107  H58 UNL     1      -5.557  -0.377   2.925  1.00  0.00           H  
HETATM  108  H59 UNL     1      -4.140   0.170   2.065  1.00  0.00           H  
HETATM  109  H60 UNL     1      -4.769  -1.520   1.858  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3    5   53
CONECT    3    4    4   54
CONECT    5    6   48   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   10   48
CONECT    9   60   61   62
CONECT   10   11   44   63
CONECT   11   12   64   65
CONECT   12   13   13   66
CONECT   13   14   41
CONECT   14   15   44   67
CONECT   15   16   68   69
CONECT   16   17   70   71
CONECT   17   18   41   72
CONECT   18   19
CONECT   19   20   39   73
CONECT   20   21
CONECT   21   22   35   74
CONECT   22   23   75   76
CONECT   23   24
CONECT   24   25   33   77
CONECT   25   26
CONECT   26   27   29   78
CONECT   27   28   79   80
CONECT   28   81
CONECT   29   30   31   82
CONECT   30   83
CONECT   31   32   33   84
CONECT   32   85
CONECT   33   34   86
CONECT   34   87
CONECT   35   36   37   88
CONECT   36   89
CONECT   37   38   39   90
CONECT   38   91
CONECT   39   40   92
CONECT   40   93
CONECT   41   42   43
CONECT   42   94   95   96
CONECT   43   97   98   99
CONECT   44   45   46
CONECT   45  100  101  102
CONECT   46   47  103  104
CONECT   47   48  105  106
CONECT   48   49
CONECT   49  107  108  109
END

HMDB0035697
     RDKit          3D
Momordicoside E
109114  0  0  0  0  0  0  0  0999 V2000
   -9.6480   -0.1841    2.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4626    0.5065    1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0726    0.9380    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1686    2.1277   -0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3186   -0.4292    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5974   -1.6899    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3186   -2.0092   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7697   -0.6427   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782   -0.0765   -1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -0.5946   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642   -1.3470   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983   -1.1475   -2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -0.2346   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    0.7328   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    0.4120    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742    0.2305    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -0.2945   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    0.1682   -0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -0.8156   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   -0.4769    0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411    0.8744    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201    1.1368    1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    0.4520    1.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859    0.7388    1.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6123   -0.3713    2.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8598   -0.7288    2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0668   -2.1971    2.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9998   -2.3823    3.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9467   -0.6837    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0341   -1.5412    0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7911    0.7381    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0284    1.2684   -0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179    1.5491    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0385    2.0764    2.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025    1.5042   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    2.4595   -0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023    0.5839   -1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982    0.5964   -2.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -0.8234   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783   -1.5698   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.1108   -1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796   -1.1293   -2.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454    1.2527   -2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    0.8151   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094    1.4767   -2.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223    1.7314    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7465    1.4861    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148    0.0380    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957   -0.4642    1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4976    0.5420    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4005   -0.3021    3.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9489   -1.0948    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2773    1.4033    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4668    0.2521   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2158   -0.8388    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4032   -1.5373   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9047   -2.5542    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6509   -2.6908    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5647   -2.4644   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5626   -0.6124   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8334    0.9762   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0961   -0.2062   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -1.1075    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988   -2.4439   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -1.2022   -2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -1.8766   -2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    1.7438   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    1.2230    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -0.5267    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951    1.2417    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -0.3609    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -1.4093   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -1.8208   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    1.3811    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    0.7910    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344    2.2419    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    1.4346    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666   -0.1325    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627   -2.4732    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561   -2.7557    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7107   -2.9874    4.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9783   -1.0523    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3376   -1.7058   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355    0.7057   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9298    2.0511   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708    2.3876    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5530    2.5264    2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096    2.1225   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    2.9250   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    0.9771   -2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760   -0.3080   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -1.3072   -2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745   -2.3939   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -2.1652   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -0.8951   -3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -0.9282   -3.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135    2.0373   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    1.5030   -3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104    1.1407   -3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376    2.1871   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    2.1464   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396    0.7755   -2.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642    1.9324    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323    2.7838   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379    1.9459    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4119    2.0663    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568   -0.3775    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.1703    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693   -1.5204    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 17 41  1  0
 41 42  1  0
 41 43  1  0
 14 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48  5  1  0
 48  8  1  0
 44 10  1  0
 41 13  1  0
 39 19  1  0
 33 24  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
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  3 54  1  0
  5 55  1  0
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  6 57  1  0
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  7 59  1  0
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  9 61  1  0
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 12 66  1  0
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 37 90  1  0
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 42 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
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 43 99  1  0
 45100  1  0
 45101  1  0
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 47106  1  0
 49107  1  0
 49108  1  0
 49109  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₆₀O₁₂

Average Molecular Weight

696.8651

Monoisotopic Molecular Weight

696.408477384

IUPAC Name

2-(1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)propanal

Traditional Name

2-(1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)propanal

CAS Registry Number

78887-74-8

SMILES

CC(C=O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C

InChI Identifier

InChI=1S/C37H60O12/c1-18(15-38)19-11-12-37(6)24-9-7-20-21(35(24,4)13-14-36(19,37)5)8-10-25(34(20,2)3)49-33-31(45)29(43)27(41)23(48-33)17-46-32-30(44)28(42)26(40)22(16-39)47-32/h7,15,18-19,21-33,39-45H,8-14,16-17H2,1-6H3

InChI Key

JSJMNXVHBCPZCJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Steroidal glycoside
22-oxosteroid
21-oxosteroid
Diterpenoid
Oxosteroid
Delta-5-steroid
Terpene glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Aldehyde
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035697)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0035697)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035697)

Source

Endogenous

Endogenous (HMDB: HMDB0035697)

Plant

Plant (HMDB: HMDB0035697)
Cucurbitaceae (HMDB: HMDB0035697)

Animal

Animal (HMDB: HMDB0035697)

Exogenous

Food

Food (HMDB: HMDB0035697)

Gourd

Bitter gourd (FooDB: FOOD00115)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0035697)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035697)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035697)

Lipid metabolism pathway (HMDB: HMDB0035697)

Cellular process

Cell signaling (HMDB: HMDB0035697)

Biochemical process

Lipid transport (HMDB: HMDB0035697)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035697)

Molecular messenger

Signaling molecule (HMDB: HMDB0035697)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035697)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	177 - 183 °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	0.12 g/L	ALOGPS
logP	2.5	ALOGPS
logP	1.33	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	176.6 m³·mol⁻¹	ChemAxon
Polarizability	76.54 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	252.161	31661259
DarkChem	[M-H]-	236.997	31661259
DeepCCS	[M-2H]-	287.752	30932474
DeepCCS	[M+Na]+	262.907	30932474
AllCCS	[M+H]+	259.4	32859911
AllCCS	[M+H-H2O]+	259.1	32859911
AllCCS	[M+NH4]+	259.8	32859911
AllCCS	[M+Na]+	259.8	32859911
AllCCS	[M-H]-	230.5	32859911
AllCCS	[M+Na-2H]-	235.2	32859911
AllCCS	[M+HCOO]-	240.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Momordicoside E	CC(C=O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C	3398.8	Standard polar	33892256
Momordicoside E	CC(C=O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C	4841.1	Standard non polar	33892256
Momordicoside E	CC(C=O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C	5488.1	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 - Momordicoside E GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside E GC-MS (TMS_2_17) - 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 - Momordicoside E 10V, Positive-QTOF	splash10-05i1-0009015000-5dc50ba1b2ada616721e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside E 20V, Positive-QTOF	splash10-00di-0119010000-b21a5fb18fb9ff60e68b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside E 40V, Positive-QTOF	splash10-00dj-1329000000-992ce941f390e69e4224	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside E 10V, Negative-QTOF	splash10-0092-2519028000-8adb7c174b5142253f60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside E 20V, Negative-QTOF	splash10-00di-2409001000-a24e2c2c45f366f1f952	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside E 40V, Negative-QTOF	splash10-05fr-4109000000-6139e656641ad4656802	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside E 10V, Negative-QTOF	splash10-0002-0000009000-c0d21e760dee513c70db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside E 20V, Negative-QTOF	splash10-0aos-5001049000-cdfd02589a3698b0f43b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside E 40V, Negative-QTOF	splash10-0a4i-9000132000-08aff7453c7739b31295	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside E 10V, Positive-QTOF	splash10-05r1-0003039000-c6856b29f58662e8b286	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside E 20V, Positive-QTOF	splash10-000b-2531229000-7de345786c1862dbc1dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside E 40V, Positive-QTOF	splash10-052b-9410163000-a1a66dba05e40604c862	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014415

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751850

PDB ID

Not Available

ChEBI ID

191776

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 Momordicoside E (HMDB0035697)

MOL for HMDB0035697 (Momordicoside E)

3D MOL for HMDB0035697 (Momordicoside E)

3D SDF for HMDB0035697 (Momordicoside E)

3D-SDF for HMDB0035697 (Momordicoside E)

PDB for HMDB0035697 (Momordicoside E)

3D PDB for HMDB0035697 (Momordicoside E)

SMILES for HMDB0035697 (Momordicoside E)

INCHI for HMDB0035697 (Momordicoside E)

Structure for HMDB0035697 (Momordicoside E)

3D Structure for HMDB0035697 (Momordicoside E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra