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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:57:00 UTC

Update Date

2022-03-07 02:54:19 UTC

HMDB ID

HMDB0035011

Secondary Accession Numbers

HMDB35011

Metabolite Identification

Common Name

Momordicoside D

Description

Momordicoside D, also known as fema 3832?, belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Based on a literature review a significant number of articles have been published on Momordicoside D.

Structure

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

  Mrv0541 05061308112D          

 55 60  0  0  0  0            999 V2000
   -2.4048    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -1.0812    2.0435    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
   -1.5876    2.6948    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
   -0.2640    2.1564    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
    0.2424    1.5050    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
   13.2284   -1.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.7409    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
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 17  2  0  0  0  0
 21  3  1  0  0  0  0
 22 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23  9  2  0  0  0  0
 24 10  1  0  0  0  0
 24 23  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 11  1  0  0  0  0
 29 12  1  0  0  0  0
 30 21  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39  4  1  0  0  0  0
 39  5  1  0  0  0  0
 39 23  1  0  0  0  0
 39 29  1  0  0  0  0
 40  6  1  0  0  0  0
 40 15  1  0  0  0  0
 40 24  1  0  0  0  0
 40 28  1  0  0  0  0
 41  7  1  0  0  0  0
 41 16  1  0  0  0  0
 41 22  1  0  0  0  0
 42  8  1  0  0  0  0
 42 14  1  0  0  0  0
 42 28  1  0  0  0  0
 42 41  1  0  0  0  0
 43 18  1  0  0  0  0
 44 25  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50 35  1  0  0  0  0
 51 36  1  0  0  0  0
 52 19  1  0  0  0  0
 52 37  1  0  0  0  0
 53 26  1  0  0  0  0
 53 37  1  0  0  0  0
 54 27  1  0  0  0  0
 54 38  1  0  0  0  0
 55 29  1  0  0  0  0
 55 38  1  0  0  0  0
M  END

HMDB0035011
     RDKit          3D
Momordicoside D
125130  0  0  0  0  0  0  0  0999 V2000
    9.7126   -2.8842    2.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7247   -2.0219    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105   -2.3484    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8747   -1.0246    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8573   -0.1479   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2029   -0.0259   -0.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950    1.2273    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2814    1.7667    1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686    1.3993    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    2.8637    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.6463   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1020    1.0799   -1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    0.7111   -2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720    1.0931   -1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084    2.5594   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    0.4797   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518    0.7154   -2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906   -0.4117   -2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -0.9020   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717   -0.3929    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    0.0622    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -1.1315    1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -1.6565   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -0.5350   -0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -0.6631   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    0.1348   -0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173    1.2164   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4658    1.4139    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2233    0.2698    0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4004    0.2989    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4971   -0.0510    0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6844    0.1788    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2159    1.5846    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3619    2.5748    0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7742   -0.2678    2.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5605   -1.4350    2.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4889   -0.3758    2.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5549   -1.3723    3.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3148   -0.7221    1.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3760   -2.0019    1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7479    1.1180   -2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1529    2.3803   -2.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    0.6919   -3.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1573    0.4908   -4.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   -0.6572   -2.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216   -1.5489   -2.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -2.0796   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333   -2.6927   -2.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187   -3.1440   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599    0.6648    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176    2.0527    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901    0.5026    1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    0.8872    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586    0.4403    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954   -1.0802    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2510   -2.3127    3.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737   -3.8586    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6802   -3.0497    2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6205   -1.6845    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0655   -3.4182    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2841   -2.3242   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1881   -0.8699    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3751   -0.7039   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170    0.0647   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474    1.8743   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1750    1.7286    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9434    0.9072    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7669    3.3744    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2439    3.0607    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683    3.4112    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781   -0.3667   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3305    2.1527   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568    0.5537   -2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451    1.4403   -2.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725   -0.3212   -2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    2.8458   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059    3.0616   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163    3.0703   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -0.6353   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    1.7008   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    0.5167   -3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -0.8454   -3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -1.2777    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    0.8060    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665    0.3649    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -1.8773    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -0.6879    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288   -2.4375   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596   -1.7189   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163    2.1560   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0083    2.3285   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0590    1.4635    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5049    1.2708    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4465   -0.4733    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2024    1.7126    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4543    1.7235   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6876    3.4313    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3829    0.5202    2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6969   -1.9200    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2292    0.6243    3.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5093   -1.4919    4.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3730   -0.5203    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3268   -2.2394    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5589    0.3675   -2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0851    2.9980   -1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    1.4434   -3.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0817    0.1652   -4.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -1.0289   -3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2066   -1.7032   -3.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6280   -3.5636   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271   -2.0625   -3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061308112D          

 55 60  0  0  0  0            999 V2000
   -2.4048    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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   13.2284   -1.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0685    0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 11  9  1  0  0  0  0
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 20  1  1  0  0  0  0
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 21  3  1  0  0  0  0
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 23  9  2  0  0  0  0
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 39  4  1  0  0  0  0
 39  5  1  0  0  0  0
 39 23  1  0  0  0  0
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 40  6  1  0  0  0  0
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 40 24  1  0  0  0  0
 40 28  1  0  0  0  0
 41  7  1  0  0  0  0
 41 16  1  0  0  0  0
 41 22  1  0  0  0  0
 42  8  1  0  0  0  0
 42 14  1  0  0  0  0
 42 28  1  0  0  0  0
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 43 18  1  0  0  0  0
 44 25  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50 35  1  0  0  0  0
 51 36  1  0  0  0  0
 52 19  1  0  0  0  0
 52 37  1  0  0  0  0
 53 26  1  0  0  0  0
 53 37  1  0  0  0  0
 54 27  1  0  0  0  0
 54 38  1  0  0  0  0
 55 29  1  0  0  0  0
 55 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035011

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)C(O)C=C(C)C)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/C42H70O13/c1-20(2)17-25(44)30(45)21(3)22-13-14-42(8)28-11-9-23-24(40(28,6)15-16-41(22,42)7)10-12-29(39(23,4)5)55-38-36(51)34(49)32(47)27(54-38)19-52-37-35(50)33(48)31(46)26(18-43)53-37/h9,17,21-22,24-38,43-51H,10-16,18-19H2,1-8H3

> <INCHI_KEY>
MIVTTWSEHJAYFE-UHFFFAOYSA-N

> <FORMULA>
C42H70O13

> <MOLECULAR_WEIGHT>
782.9974

> <EXACT_MASS>
782.481642326

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
87.59246936287505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[14-(3,4-dihydroxy-6-methylhept-5-en-2-yl)-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.98089811033333

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.41315609943766

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90183694098661

> <JCHEM_PKA_STRONGEST_BASIC>
-3.279048969681396

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999995

> <JCHEM_REFRACTIVITY>
202.43790000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[14-(3,4-dihydroxy-6-methylhept-5-en-2-yl)-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035011
     RDKit          3D
Momordicoside D
125130  0  0  0  0  0  0  0  0999 V2000
    9.7126   -2.8842    2.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7247   -2.0219    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105   -2.3484    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8747   -1.0246    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8573   -0.1479   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2029   -0.0259   -0.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950    1.2273    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2814    1.7667    1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686    1.3993    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    2.8637    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.6463   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1020    1.0799   -1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    0.7111   -2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720    1.0931   -1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084    2.5594   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    0.4797   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518    0.7154   -2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906   -0.4117   -2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -0.9020   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717   -0.3929    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    0.0622    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -1.1315    1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -1.6565   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -0.5350   -0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -0.6631   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    0.1348   -0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173    1.2164   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4658    1.4139    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2233    0.2698    0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4004    0.2989    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4971   -0.0510    0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6844    0.1788    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2159    1.5846    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3619    2.5748    0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7742   -0.2678    2.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5605   -1.4350    2.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4889   -0.3758    2.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5549   -1.3723    3.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3148   -0.7221    1.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3760   -2.0019    1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7479    1.1180   -2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1529    2.3803   -2.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    0.6919   -3.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1573    0.4908   -4.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   -0.6572   -2.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216   -1.5489   -2.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9333   -2.6927   -2.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5901    0.5026    1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2510   -2.3127    3.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737   -3.8586    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6802   -3.0497    2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6205   -1.6845    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0655   -3.4182    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0596   -1.7189   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4465   -0.4733    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2024    1.7126    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4543    1.7235   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6876    3.4313    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3829    0.5202    2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6969   -1.9200    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2292    0.6243    3.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5093   -1.4919    4.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3730   -0.5203    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3268   -2.2394    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5589    0.3675   -2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0851    2.9980   -1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    1.4434   -3.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0817    0.1652   -4.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -1.0289   -3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2066   -1.7032   -3.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -3.2060   -2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -3.5636   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271   -2.0625   -3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -3.0947   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -3.0497    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -4.1594   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    2.8096    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    2.3787   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957    2.0411    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    1.1965    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -0.4814    2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628    1.9510    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597    0.3446    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664   -1.4886    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -1.4042    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662   -1.5140   -0.8913 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      -4.489   4.820   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.383   6.457   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.558   4.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.519  -2.124   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.381  -1.452   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.355  -1.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.018   3.815   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.177  -2.847   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.575   2.040   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.964   5.030   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.493   4.025   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.654  -1.399   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.059   2.311   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.647  -0.221   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.536   3.760   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.123   1.227   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.020   4.031   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.607   1.498   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.028   2.854   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.615   0.321   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.551   1.405   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      24.693  -3.118   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.088   5.452   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.128   1.383   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      25.162  -0.492   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      17.529   4.937   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      24.116   2.404   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      14.497   5.479   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      21.084   2.947   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      12.512   3.125   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      19.099   0.592   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      21.138  -1.127   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      16.067   1.134   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   39                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7   41                                                            
CONECT    8   42                                                            
CONECT    9   11   23                                                       
CONECT   10   12   24                                                       
CONECT   11    9   28                                                       
CONECT   12   10   29                                                       
CONECT   13   14   22                                                       
CONECT   14   13   42                                                       
CONECT   15   16   40                                                       
CONECT   16   15   41                                                       
CONECT   17   20   25                                                       
CONECT   18   26   43                                                       
CONECT   19   27   52                                                       
CONECT   20    1    2   17                                                  
CONECT   21    3   22   30                                                  
CONECT   22   13   21   41                                                  
CONECT   23    9   24   39                                                  
CONECT   24   10   23   40                                                  
CONECT   25   17   30   44                                                  
CONECT   26   18   31   53                                                  
CONECT   27   19   32   54                                                  
CONECT   28   11   40   42                                                  
CONECT   29   12   39   55                                                  
CONECT   30   21   25   45                                                  
CONECT   31   26   33   46                                                  
CONECT   32   27   34   47                                                  
CONECT   33   31   35   48                                                  
CONECT   34   32   36   49                                                  
CONECT   35   33   37   50                                                  
CONECT   36   34   38   51                                                  
CONECT   37   35   52   53                                                  
CONECT   38   36   54   55                                                  
CONECT   39    4    5   23   29                                             
CONECT   40    6   15   24   28                                             
CONECT   41    7   16   22   42                                             
CONECT   42    8   14   28   41                                             
CONECT   43   18                                                            
CONECT   44   25                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50   35                                                            
CONECT   51   36                                                            
CONECT   52   19   37                                                       
CONECT   53   26   37                                                       
CONECT   54   27   38                                                       
CONECT   55   29   38                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0035011
HETATM    1  C1  UNL     1       9.713  -2.884   2.463  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.725  -2.022   1.248  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.711  -2.348   0.186  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.875  -1.025   1.166  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.857  -0.148  -0.025  1.00  0.00           C  
HETATM    6  O1  UNL     1      10.203  -0.026  -0.465  1.00  0.00           O  
HETATM    7  C6  UNL     1       8.395   1.227   0.236  1.00  0.00           C  
HETATM    8  O2  UNL     1       9.281   1.767   1.217  1.00  0.00           O  
HETATM    9  C7  UNL     1       6.969   1.399   0.723  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.766   2.864   0.908  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.068   0.646  -0.153  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.102   1.080  -1.612  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.741   0.711  -2.166  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.872   1.093  -1.008  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.808   2.559  -0.980  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.536   0.480  -0.987  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.652   0.715  -2.182  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.691  -0.412  -2.162  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.259  -0.902  -1.027  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.672  -0.393   0.282  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.570   0.062   1.001  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.486  -1.132   1.131  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.895  -1.657  -0.239  1.00  0.00           C  
HETATM   24  O3  UNL     1      -2.458  -0.535  -0.868  1.00  0.00           O  
HETATM   25  C22 UNL     1      -3.833  -0.663  -1.085  1.00  0.00           C  
HETATM   26  O4  UNL     1      -4.579   0.135  -0.272  1.00  0.00           O  
HETATM   27  C23 UNL     1      -5.217   1.216  -0.747  1.00  0.00           C  
HETATM   28  C24 UNL     1      -6.466   1.414   0.154  1.00  0.00           C  
HETATM   29  O5  UNL     1      -7.223   0.270   0.065  1.00  0.00           O  
HETATM   30  C25 UNL     1      -8.400   0.299   0.814  1.00  0.00           C  
HETATM   31  O6  UNL     1      -9.497  -0.051   0.055  1.00  0.00           O  
HETATM   32  C26 UNL     1     -10.684   0.179   0.703  1.00  0.00           C  
HETATM   33  C27 UNL     1     -11.216   1.585   0.498  1.00  0.00           C  
HETATM   34  O7  UNL     1     -10.362   2.575   0.954  1.00  0.00           O  
HETATM   35  C28 UNL     1     -10.774  -0.268   2.120  1.00  0.00           C  
HETATM   36  O8  UNL     1     -11.560  -1.435   2.280  1.00  0.00           O  
HETATM   37  C29 UNL     1      -9.489  -0.376   2.865  1.00  0.00           C  
HETATM   38  O9  UNL     1      -9.555  -1.372   3.833  1.00  0.00           O  
HETATM   39  C30 UNL     1      -8.315  -0.722   1.964  1.00  0.00           C  
HETATM   40  O10 UNL     1      -8.376  -2.002   1.450  1.00  0.00           O  
HETATM   41  C31 UNL     1      -5.748   1.118  -2.133  1.00  0.00           C  
HETATM   42  O11 UNL     1      -6.153   2.380  -2.591  1.00  0.00           O  
HETATM   43  C32 UNL     1      -4.611   0.692  -3.044  1.00  0.00           C  
HETATM   44  O12 UNL     1      -5.157   0.491  -4.310  1.00  0.00           O  
HETATM   45  C33 UNL     1      -4.151  -0.657  -2.534  1.00  0.00           C  
HETATM   46  O13 UNL     1      -5.222  -1.549  -2.768  1.00  0.00           O  
HETATM   47  C34 UNL     1      -0.683  -2.080  -0.992  1.00  0.00           C  
HETATM   48  C35 UNL     1      -0.933  -2.693  -2.316  1.00  0.00           C  
HETATM   49  C36 UNL     1       0.119  -3.144  -0.216  1.00  0.00           C  
HETATM   50  C37 UNL     1       1.760   0.665   0.274  1.00  0.00           C  
HETATM   51  C38 UNL     1       1.118   2.053   0.367  1.00  0.00           C  
HETATM   52  C39 UNL     1       2.590   0.503   1.521  1.00  0.00           C  
HETATM   53  C40 UNL     1       4.035   0.887   1.385  1.00  0.00           C  
HETATM   54  C41 UNL     1       4.659   0.440   0.135  1.00  0.00           C  
HETATM   55  C42 UNL     1       4.395  -1.080   0.096  1.00  0.00           C  
HETATM   56  H1  UNL     1      10.251  -2.313   3.265  1.00  0.00           H  
HETATM   57  H2  UNL     1      10.174  -3.859   2.250  1.00  0.00           H  
HETATM   58  H3  UNL     1       8.680  -3.050   2.838  1.00  0.00           H  
HETATM   59  H4  UNL     1      11.620  -1.684   0.287  1.00  0.00           H  
HETATM   60  H5  UNL     1      11.065  -3.418   0.315  1.00  0.00           H  
HETATM   61  H6  UNL     1      10.284  -2.324  -0.842  1.00  0.00           H  
HETATM   62  H7  UNL     1       8.188  -0.870   2.004  1.00  0.00           H  
HETATM   63  H8  UNL     1       8.375  -0.704  -0.849  1.00  0.00           H  
HETATM   64  H9  UNL     1      10.217   0.065  -1.464  1.00  0.00           H  
HETATM   65  H10 UNL     1       8.547   1.874  -0.650  1.00  0.00           H  
HETATM   66  H11 UNL     1      10.175   1.729   0.823  1.00  0.00           H  
HETATM   67  H12 UNL     1       6.943   0.907   1.738  1.00  0.00           H  
HETATM   68  H13 UNL     1       7.767   3.374   1.092  1.00  0.00           H  
HETATM   69  H14 UNL     1       6.244   3.061   1.871  1.00  0.00           H  
HETATM   70  H15 UNL     1       6.368   3.411   0.060  1.00  0.00           H  
HETATM   71  H16 UNL     1       6.578  -0.367  -0.199  1.00  0.00           H  
HETATM   72  H17 UNL     1       6.330   2.153  -1.718  1.00  0.00           H  
HETATM   73  H18 UNL     1       6.857   0.554  -2.223  1.00  0.00           H  
HETATM   74  H19 UNL     1       4.545   1.440  -2.993  1.00  0.00           H  
HETATM   75  H20 UNL     1       4.672  -0.321  -2.503  1.00  0.00           H  
HETATM   76  H21 UNL     1       2.796   2.846  -1.396  1.00  0.00           H  
HETATM   77  H22 UNL     1       4.506   3.062  -1.722  1.00  0.00           H  
HETATM   78  H23 UNL     1       4.016   3.070  -0.042  1.00  0.00           H  
HETATM   79  H24 UNL     1       2.738  -0.635  -1.071  1.00  0.00           H  
HETATM   80  H25 UNL     1       1.248   1.701  -2.314  1.00  0.00           H  
HETATM   81  H26 UNL     1       2.315   0.517  -3.078  1.00  0.00           H  
HETATM   82  H27 UNL     1       0.336  -0.845  -3.120  1.00  0.00           H  
HETATM   83  H28 UNL     1       1.043  -1.278   0.898  1.00  0.00           H  
HETATM   84  H29 UNL     1      -1.164   0.806   0.430  1.00  0.00           H  
HETATM   85  H30 UNL     1      -0.366   0.365   2.054  1.00  0.00           H  
HETATM   86  H31 UNL     1      -1.203  -1.877   1.853  1.00  0.00           H  
HETATM   87  H32 UNL     1      -2.453  -0.688   1.532  1.00  0.00           H  
HETATM   88  H33 UNL     1      -2.629  -2.438  -0.045  1.00  0.00           H  
HETATM   89  H34 UNL     1      -4.060  -1.719  -0.716  1.00  0.00           H  
HETATM   90  H35 UNL     1      -4.616   2.156  -0.695  1.00  0.00           H  
HETATM   91  H36 UNL     1      -7.008   2.328  -0.130  1.00  0.00           H  
HETATM   92  H37 UNL     1      -6.059   1.464   1.186  1.00  0.00           H  
HETATM   93  H38 UNL     1      -8.505   1.271   1.331  1.00  0.00           H  
HETATM   94  H39 UNL     1     -11.446  -0.473   0.141  1.00  0.00           H  
HETATM   95  H40 UNL     1     -12.202   1.713   1.004  1.00  0.00           H  
HETATM   96  H41 UNL     1     -11.454   1.724  -0.596  1.00  0.00           H  
HETATM   97  H42 UNL     1     -10.688   3.431   0.555  1.00  0.00           H  
HETATM   98  H43 UNL     1     -11.383   0.520   2.661  1.00  0.00           H  
HETATM   99  H44 UNL     1     -11.697  -1.920   1.446  1.00  0.00           H  
HETATM  100  H45 UNL     1      -9.229   0.624   3.309  1.00  0.00           H  
HETATM  101  H46 UNL     1     -10.509  -1.492   4.087  1.00  0.00           H  
HETATM  102  H47 UNL     1      -7.373  -0.520   2.519  1.00  0.00           H  
HETATM  103  H48 UNL     1      -9.327  -2.239   1.319  1.00  0.00           H  
HETATM  104  H49 UNL     1      -6.559   0.367  -2.250  1.00  0.00           H  
HETATM  105  H50 UNL     1      -6.085   2.998  -1.828  1.00  0.00           H  
HETATM  106  H51 UNL     1      -3.799   1.443  -3.053  1.00  0.00           H  
HETATM  107  H52 UNL     1      -6.082   0.165  -4.173  1.00  0.00           H  
HETATM  108  H53 UNL     1      -3.324  -1.029  -3.132  1.00  0.00           H  
HETATM  109  H54 UNL     1      -5.207  -1.703  -3.764  1.00  0.00           H  
HETATM  110  H55 UNL     1       0.016  -3.206  -2.655  1.00  0.00           H  
HETATM  111  H56 UNL     1      -1.628  -3.564  -2.148  1.00  0.00           H  
HETATM  112  H57 UNL     1      -1.227  -2.063  -3.139  1.00  0.00           H  
HETATM  113  H58 UNL     1       1.198  -3.095  -0.527  1.00  0.00           H  
HETATM  114  H59 UNL     1       0.057  -3.050   0.854  1.00  0.00           H  
HETATM  115  H60 UNL     1      -0.220  -4.159  -0.492  1.00  0.00           H  
HETATM  116  H61 UNL     1       1.812   2.810   0.787  1.00  0.00           H  
HETATM  117  H62 UNL     1       0.613   2.379  -0.533  1.00  0.00           H  
HETATM  118  H63 UNL     1       0.296   2.041   1.147  1.00  0.00           H  
HETATM  119  H64 UNL     1       2.175   1.196   2.322  1.00  0.00           H  
HETATM  120  H65 UNL     1       2.423  -0.481   2.017  1.00  0.00           H  
HETATM  121  H66 UNL     1       4.163   1.951   1.637  1.00  0.00           H  
HETATM  122  H67 UNL     1       4.560   0.345   2.234  1.00  0.00           H  
HETATM  123  H68 UNL     1       5.266  -1.489   0.707  1.00  0.00           H  
HETATM  124  H69 UNL     1       3.523  -1.404   0.626  1.00  0.00           H  
HETATM  125  H70 UNL     1       4.566  -1.514  -0.891  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3    4    4
CONECT    3   59   60   61
CONECT    4    5   62
CONECT    5    6    7   63
CONECT    6   64
CONECT    7    8    9   65
CONECT    8   66
CONECT    9   10   11   67
CONECT   10   68   69   70
CONECT   11   12   54   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   16   54
CONECT   15   76   77   78
CONECT   16   17   50   79
CONECT   17   18   80   81
CONECT   18   19   19   82
CONECT   19   20   47
CONECT   20   21   50   83
CONECT   21   22   84   85
CONECT   22   23   86   87
CONECT   23   24   47   88
CONECT   24   25
CONECT   25   26   45   89
CONECT   26   27
CONECT   27   28   41   90
CONECT   28   29   91   92
CONECT   29   30
CONECT   30   31   39   93
CONECT   31   32
CONECT   32   33   35   94
CONECT   33   34   95   96
CONECT   34   97
CONECT   35   36   37   98
CONECT   36   99
CONECT   37   38   39  100
CONECT   38  101
CONECT   39   40  102
CONECT   40  103
CONECT   41   42   43  104
CONECT   42  105
CONECT   43   44   45  106
CONECT   44  107
CONECT   45   46  108
CONECT   46  109
CONECT   47   48   49
CONECT   48  110  111  112
CONECT   49  113  114  115
CONECT   50   51   52
CONECT   51  116  117  118
CONECT   52   53  119  120
CONECT   53   54  121  122
CONECT   54   55
CONECT   55  123  124  125
END

HMDB0035011
     RDKit          3D
Momordicoside D
125130  0  0  0  0  0  0  0  0999 V2000
    9.7126   -2.8842    2.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7247   -2.0219    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105   -2.3484    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8747   -1.0246    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8573   -0.1479   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2029   -0.0259   -0.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950    1.2273    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2814    1.7667    1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686    1.3993    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    2.8637    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.6463   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1020    1.0799   -1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    0.7111   -2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720    1.0931   -1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084    2.5594   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    0.4797   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518    0.7154   -2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906   -0.4117   -2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -0.9020   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717   -0.3929    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    0.0622    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -1.1315    1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -1.6565   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -0.5350   -0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -0.6631   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    0.1348   -0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173    1.2164   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4658    1.4139    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2233    0.2698    0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4004    0.2989    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4971   -0.0510    0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6844    0.1788    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2159    1.5846    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3619    2.5748    0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7742   -0.2678    2.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5605   -1.4350    2.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4889   -0.3758    2.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5549   -1.3723    3.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3148   -0.7221    1.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3760   -2.0019    1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7479    1.1180   -2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1529    2.3803   -2.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    0.6919   -3.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1573    0.4908   -4.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   -0.6572   -2.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216   -1.5489   -2.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -2.0796   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333   -2.6927   -2.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187   -3.1440   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599    0.6648    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176    2.0527    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901    0.5026    1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    0.8872    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586    0.4403    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954   -1.0802    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2510   -2.3127    3.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737   -3.8586    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6802   -3.0497    2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6205   -1.6845    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0655   -3.4182    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2841   -2.3242   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1881   -0.8699    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3751   -0.7039   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170    0.0647   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474    1.8743   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1750    1.7286    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9434    0.9072    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7669    3.3744    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2439    3.0607    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683    3.4112    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781   -0.3667   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3305    2.1527   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568    0.5537   -2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451    1.4403   -2.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725   -0.3212   -2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    2.8458   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059    3.0616   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163    3.0703   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -0.6353   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    1.7008   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    0.5167   -3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -0.8454   -3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -1.2777    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2029   -1.8773    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -0.6879    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288   -2.4375   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596   -1.7189   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163    2.1560   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0083    2.3285   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0590    1.4635    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5049    1.2708    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4465   -0.4733    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2024    1.7126    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4543    1.7235   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6876    3.4313    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6969   -1.9200    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2292    0.6243    3.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5093   -1.4919    4.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3730   -0.5203    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0817    0.1652   -4.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -1.0289   -3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2066   -1.7032   -3.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -3.2060   -2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -3.5636   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271   -2.0625   -3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -3.0947   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -3.0497    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -4.1594   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    2.8096    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    2.3787   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957    2.0411    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    1.1965    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -0.4814    2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628    1.9510    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597    0.3446    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664   -1.4886    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -1.4042    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662   -1.5140   -0.8913 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
Ethyl (2E,4E,7Z)-decatrienoic acid	HMDB
FEMA 3832?	HMDB

Chemical Formula

C₄₂H₇₀O₁₃

Average Molecular Weight

782.9974

Monoisotopic Molecular Weight

782.481642326

IUPAC Name

2-{[14-(3,4-dihydroxy-6-methylhept-5-en-2-yl)-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

78887-73-7

SMILES

CC(C(O)C(O)C=C(C)C)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/C42H70O13/c1-20(2)17-25(44)30(45)21(3)22-13-14-42(8)28-11-9-23-24(40(28,6)15-16-41(22,42)7)10-12-29(39(23,4)5)55-38-36(51)34(49)32(47)27(54-38)19-52-37-35(50)33(48)31(46)26(18-43)53-37/h9,17,21-22,24-38,43-51H,10-16,18-19H2,1-8H3

InChI Key

MIVTTWSEHJAYFE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cucurbitacin skeleton
Triterpenoid
23-hydroxysteroid
22-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
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: HMDB0035011)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0035011)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035011)

Source

Endogenous

Endogenous (HMDB: HMDB0035011)

Plant

Plant (HMDB: HMDB0035011)
Cucurbitaceae (HMDB: HMDB0035011)

Animal

Animal (HMDB: HMDB0035011)

Exogenous

Food

Food (HMDB: HMDB0035011)

Gourd

Bitter gourd (FooDB: FOOD00115)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0035011)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035011)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035011)

Lipid metabolism pathway (HMDB: HMDB0035011)

Cellular process

Cell signaling (HMDB: HMDB0035011)

Biochemical process

Lipid transport (HMDB: HMDB0035011)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035011)

Molecular messenger

Signaling molecule (HMDB: HMDB0035011)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035011)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	199 - 200 °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	0.091 g/L	ALOGPS
logP	2.26	ALOGPS
logP	1.98	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	218.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	202.44 m³·mol⁻¹	ChemAxon
Polarizability	87.59 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]+	272.898	31661259
DarkChem	[M-H]-	257.484	31661259
DeepCCS	[M-2H]-	306.304	30932474
DeepCCS	[M+Na]+	281.157	30932474
AllCCS	[M+H]+	274.6	32859911
AllCCS	[M+H-H2O]+	274.4	32859911
AllCCS	[M+NH4]+	274.7	32859911
AllCCS	[M+Na]+	274.7	32859911
AllCCS	[M-H]-	242.3	32859911
AllCCS	[M+Na-2H]-	248.4	32859911
AllCCS	[M+HCOO]-	255.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Momordicoside D	CC(C(O)C(O)C=C(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C	3675.5	Standard polar	33892256
Momordicoside D	CC(C(O)C(O)C=C(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C	5260.0	Standard non polar	33892256
Momordicoside D	CC(C(O)C(O)C=C(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C	5874.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside D GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside D GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside D GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside D GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside D GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside D GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside D GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside D GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside D GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside D GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside D GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside D GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside D GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside D GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside D GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside D GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside D GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside D GC-MS (TBDMS_1_9) - 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 D 10V, Positive-QTOF	splash10-067l-0002902800-71c01636fd4865bd5c78	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside D 20V, Positive-QTOF	splash10-052f-2106901100-8d38123fb7a206b7801a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside D 40V, Positive-QTOF	splash10-0006-3209600000-af8a1c929519c17f2697	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside D 10V, Negative-QTOF	splash10-06sr-3510803900-de3bf00cef0318eae655	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside D 20V, Negative-QTOF	splash10-0bt9-5702901200-e82c3a0b01f9a6f08569	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside D 40V, Negative-QTOF	splash10-0a4i-4303900000-fcc52fef2790a617dbad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside D 10V, Positive-QTOF	splash10-053r-4400204900-822bccf162e328964c23	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside D 20V, Positive-QTOF	splash10-052b-9300004300-4d659151d6bdf29ee4cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside D 40V, Positive-QTOF	splash10-054p-9400033000-fc290913b9fc9dce817e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside D 10V, Negative-QTOF	splash10-001i-0000001900-66f3c10740b69eb08571	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside D 20V, Negative-QTOF	splash10-066r-6000029400-4fd7258529d33d8c88cc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside D 40V, Negative-QTOF	splash10-0a4l-9000023100-355d9f7941425b1555e5	2021-09-23	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

FDB013615

KNApSAcK ID

C00057552

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

131751649

PDB ID

Not Available

ChEBI ID

185868

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 ]
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Showing metabocard for Momordicoside D (HMDB0035011)

MOL for HMDB0035011 (Momordicoside D)

3D MOL for HMDB0035011 (Momordicoside D)

3D SDF for HMDB0035011 (Momordicoside D)

3D-SDF for HMDB0035011 (Momordicoside D)

PDB for HMDB0035011 (Momordicoside D)

3D PDB for HMDB0035011 (Momordicoside D)

SMILES for HMDB0035011 (Momordicoside D)

INCHI for HMDB0035011 (Momordicoside D)

Structure for HMDB0035011 (Momordicoside D)

3D Structure for HMDB0035011 (Momordicoside D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra