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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:57:06 UTC

Update Date

2022-03-07 02:54:19 UTC

HMDB ID

HMDB0035012

Secondary Accession Numbers

HMDB35012

Metabolite Identification

Common Name

Momordicoside C

Description

Momordicoside C 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. Momordicoside C is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061308112D          

 56 61  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
   -2.0939    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    2.1885    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
   -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
   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
   -1.0812    2.0435    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
   -1.5876    2.6948    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
   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
   -1.3921    1.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    3.2012    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 17  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  2  0  0  0  0
 23 10  1  0  0  0  0
 23 22  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  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 32  1  0  0  0  0
 35 24  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38  2  1  0  0  0  0
 38  3  1  0  0  0  0
 38 22  1  0  0  0  0
 38 28  1  0  0  0  0
 39  4  1  0  0  0  0
 39  5  1  0  0  0  0
 39 35  1  0  0  0  0
 40  6  1  0  0  0  0
 40 15  1  0  0  0  0
 40 23  1  0  0  0  0
 40 27  1  0  0  0  0
 41  7  1  0  0  0  0
 41 16  1  0  0  0  0
 41 21  1  0  0  0  0
 42  8  1  0  0  0  0
 42 14  1  0  0  0  0
 42 27  1  0  0  0  0
 42 41  1  0  0  0  0
 43 18  1  0  0  0  0
 44 24  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 34  1  0  0  0  0
 51 35  1  0  0  0  0
 52 39  1  0  0  0  0
 53 19  1  0  0  0  0
 53 36  1  0  0  0  0
 54 25  1  0  0  0  0
 54 36  1  0  0  0  0
 55 26  1  0  0  0  0
 55 37  1  0  0  0  0
 56 28  1  0  0  0  0
 56 37  1  0  0  0  0
M  END

HMDB0035012
     RDKit          3D
Momordicoside C
128133  0  0  0  0  0  0  0  0999 V2000
    7.6139    0.1620    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9061   -0.0376    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4876   -1.1281   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652   -1.0051   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1800   -2.1586   -2.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0034   -0.8591   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1209   -2.0462    0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3371   -0.8099   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4519    0.4196   -1.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -0.7653   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4581   -1.9412   -1.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020   -0.1277    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832   -1.2157    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -0.7244    1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.7746    1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412    1.2848    2.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    1.4014    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    0.9075    2.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564    0.6924    2.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.6361    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036    0.7903   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -0.5556   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -0.7419   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -0.8830    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161   -1.5063   -0.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -2.2131   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166   -1.8998    0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670   -1.0031    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5132   -1.3066    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5412   -0.5096    0.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1392   -0.2975   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5137   -0.6798   -0.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1732   -0.1808    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6560   -0.5160    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8559   -1.8732   -0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0896    1.3246    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3727    1.6932    1.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4461    1.8616   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2906    1.7398   -1.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1532    1.1873   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1381    1.8501   -0.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9998   -0.6868   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304    0.0055   -1.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7474   -1.9480   -2.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8451   -2.7801   -2.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692   -2.6084   -1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -3.9677   -1.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    0.4113    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554    1.6239    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    0.4271    2.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682    1.3239    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    2.7755   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    0.6458   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600    1.3619   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    1.1069    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    2.3748    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8874    0.3763    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2459    1.0583    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451   -0.7014    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611    0.9140   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142   -1.1551   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000   -2.1300   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8602   -0.1850   -2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -2.1568   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225   -0.0226    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4508   -2.7097    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5512    1.3476   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6392    0.5765   -2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4072    0.3423   -2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5764   -1.8108    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3635   -0.3899   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0752   -0.1136    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0780   -1.7199   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -0.5482   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443   -2.1700    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6111   -1.5083    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -1.0209    2.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -1.1925    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473    1.9102    2.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820    1.7731    3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    0.4215    3.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    2.4975    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156    1.6827    3.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361    0.0170    3.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533    0.5694    3.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    1.4603   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -0.5612   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -1.3904   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271   -0.0108   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364   -1.7452   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -1.5619    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818   -3.2511    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -0.0395    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7616   -2.4123    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3630   -1.2645    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7201   -0.8936   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8395   -0.6692    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2344   -0.0547    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0328   -0.0394   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0445   -2.3672   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0984    1.8042    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9209    1.7976    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2461    2.9470   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1658    2.1942   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9039    1.2954   -2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2576    1.7441    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6819   -0.0232   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8894    0.9703   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5037    2.9497   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850    2.3456    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END


  Mrv0541 05061308112D          

 56 61  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
   -2.0939    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    2.1885    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
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   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   -1.0812    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   13.4799   -0.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7026    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    3.2012    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
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 21 20  1  0  0  0  0
 22  9  2  0  0  0  0
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 30 26  1  0  0  0  0
 31 29  1  0  0  0  0
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 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 24  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38  2  1  0  0  0  0
 38  3  1  0  0  0  0
 38 22  1  0  0  0  0
 38 28  1  0  0  0  0
 39  4  1  0  0  0  0
 39  5  1  0  0  0  0
 39 35  1  0  0  0  0
 40  6  1  0  0  0  0
 40 15  1  0  0  0  0
 40 23  1  0  0  0  0
 40 27  1  0  0  0  0
 41  7  1  0  0  0  0
 41 16  1  0  0  0  0
 41 21  1  0  0  0  0
 42  8  1  0  0  0  0
 42 14  1  0  0  0  0
 42 27  1  0  0  0  0
 42 41  1  0  0  0  0
 43 18  1  0  0  0  0
 44 24  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 34  1  0  0  0  0
 51 35  1  0  0  0  0
 52 39  1  0  0  0  0
 53 19  1  0  0  0  0
 53 36  1  0  0  0  0
 54 25  1  0  0  0  0
 54 36  1  0  0  0  0
 55 26  1  0  0  0  0
 55 37  1  0  0  0  0
 56 28  1  0  0  0  0
 56 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035012

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC(O)C(O)C(C)(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/C42H72O14/c1-20(17-24(44)35(51)39(4,5)52)21-13-14-42(8)27-11-9-22-23(40(27,6)15-16-41(21,42)7)10-12-28(38(22,2)3)56-37-34(50)32(48)30(46)26(55-37)19-53-36-33(49)31(47)29(45)25(18-43)54-36/h9,20-21,23-37,43-52H,10-19H2,1-8H3

> <INCHI_KEY>
MKORKSXRXHAVFX-UHFFFAOYSA-N

> <FORMULA>
C42H72O14

> <MOLECULAR_WEIGHT>
801.0127

> <EXACT_MASS>
800.492207012

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
88.67292932431782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1,6,6,11,15-pentamethyl-14-(4,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[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>
2.13

> <JCHEM_LOGP>
0.9933166366666657

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.371577050335649

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.88131927675724

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1879010927880485

> <JCHEM_POLAR_SURFACE_AREA>
239.21999999999994

> <JCHEM_REFRACTIVITY>
203.34700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1,6,6,11,15-pentamethyl-14-(4,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[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

$$$$

HMDB0035012
     RDKit          3D
Momordicoside C
128133  0  0  0  0  0  0  0  0999 V2000
    7.6139    0.1620    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9061   -0.0376    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4876   -1.1281   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652   -1.0051   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1800   -2.1586   -2.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0034   -0.8591   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1209   -2.0462    0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3371   -0.8099   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4519    0.4196   -1.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -0.7653   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4581   -1.9412   -1.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020   -0.1277    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832   -1.2157    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -0.7244    1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.7746    1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412    1.2848    2.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    1.4014    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    0.9075    2.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564    0.6924    2.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.6361    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036    0.7903   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -0.5556   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -0.7419   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -0.8830    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161   -1.5063   -0.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -2.2131   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166   -1.8998    0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670   -1.0031    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5132   -1.3066    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5412   -0.5096    0.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1392   -0.2975   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5137   -0.6798   -0.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1732   -0.1808    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6560   -0.5160    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8559   -1.8732   -0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0896    1.3246    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3727    1.6932    1.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4461    1.8616   -0.8561 C   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       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      -3.909   6.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.179   4.085   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       0.452   2.809   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       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.493   4.025   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.654  -1.399   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.059   2.311   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.647  -0.221   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.536   3.760   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.123   1.227   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.020   4.031   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.607   1.498   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.028   2.854   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.018   3.815   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.615   0.321   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.551   1.405   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.964   5.030   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      25.162  -0.492   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.529   4.937   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      24.116   2.404   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      14.497   5.479   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      21.084   2.947   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      12.512   3.125   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.599   2.388   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.748   5.976   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      19.099   0.592   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      21.138  -1.127   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      16.067   1.134   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   38                                                            
CONECT    3   38                                                            
CONECT    4   39                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7   41                                                            
CONECT    8   42                                                            
CONECT    9   11   22                                                       
CONECT   10   12   23                                                       
CONECT   11    9   27                                                       
CONECT   12   10   28                                                       
CONECT   13   14   21                                                       
CONECT   14   13   42                                                       
CONECT   15   16   40                                                       
CONECT   16   15   41                                                       
CONECT   17   20   24                                                       
CONECT   18   25   43                                                       
CONECT   19   26   53                                                       
CONECT   20    1   17   21                                                  
CONECT   21   13   20   41                                                  
CONECT   22    9   23   38                                                  
CONECT   23   10   22   40                                                  
CONECT   24   17   35   44                                                  
CONECT   25   18   29   54                                                  
CONECT   26   19   30   55                                                  
CONECT   27   11   40   42                                                  
CONECT   28   12   38   56                                                  
CONECT   29   25   31   45                                                  
CONECT   30   26   32   46                                                  
CONECT   31   29   33   47                                                  
CONECT   32   30   34   48                                                  
CONECT   33   31   36   49                                                  
CONECT   34   32   37   50                                                  
CONECT   35   24   39   51                                                  
CONECT   36   33   53   54                                                  
CONECT   37   34   55   56                                                  
CONECT   38    2    3   22   28                                             
CONECT   39    4    5   35   52                                             
CONECT   40    6   15   23   27                                             
CONECT   41    7   16   21   42                                             
CONECT   42    8   14   27   41                                             
CONECT   43   18                                                            
CONECT   44   24                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   35                                                            
CONECT   52   39                                                            
CONECT   53   19   36                                                       
CONECT   54   25   36                                                       
CONECT   55   26   37                                                       
CONECT   56   28   37                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0035012
HETATM    1  C1  UNL     1       7.614   0.162   1.392  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.906  -0.038   0.118  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.488  -1.128  -0.724  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.865  -1.005  -1.228  1.00  0.00           C  
HETATM    5  O1  UNL     1       9.180  -2.159  -2.045  1.00  0.00           O  
HETATM    6  C5  UNL     1      10.003  -0.859  -0.294  1.00  0.00           C  
HETATM    7  O2  UNL     1      10.121  -2.046   0.469  1.00  0.00           O  
HETATM    8  C6  UNL     1      11.337  -0.810  -1.065  1.00  0.00           C  
HETATM    9  C7  UNL     1      11.452   0.420  -1.909  1.00  0.00           C  
HETATM   10  C8  UNL     1      12.426  -0.765  -0.016  1.00  0.00           C  
HETATM   11  O3  UNL     1      11.458  -1.941  -1.855  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.402  -0.128   0.187  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.883  -1.216   1.081  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.599  -0.724   1.664  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.673   0.775   1.521  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.241   1.285   2.823  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.292   1.401   1.398  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.486   0.907   2.560  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.056   0.692   2.318  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.500   0.636   1.141  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.304   0.790  -0.074  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.216  -0.556  -0.778  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.251  -0.742  -1.073  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.092  -0.883   0.218  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.116  -1.506  -0.033  1.00  0.00           O  
HETATM   26  C22 UNL     1      -4.133  -2.213  -0.251  1.00  0.00           C  
HETATM   27  O5  UNL     1      -5.217  -1.900   0.497  1.00  0.00           O  
HETATM   28  C23 UNL     1      -6.167  -1.003   0.076  1.00  0.00           C  
HETATM   29  C24 UNL     1      -7.513  -1.307   0.630  1.00  0.00           C  
HETATM   30  O6  UNL     1      -8.541  -0.510   0.363  1.00  0.00           O  
HETATM   31  C25 UNL     1      -9.139  -0.298  -0.800  1.00  0.00           C  
HETATM   32  O7  UNL     1     -10.514  -0.680  -0.795  1.00  0.00           O  
HETATM   33  C26 UNL     1     -11.173  -0.181   0.308  1.00  0.00           C  
HETATM   34  C27 UNL     1     -12.656  -0.516   0.099  1.00  0.00           C  
HETATM   35  O8  UNL     1     -12.856  -1.873  -0.004  1.00  0.00           O  
HETATM   36  C28 UNL     1     -11.090   1.325   0.404  1.00  0.00           C  
HETATM   37  O9  UNL     1     -10.373   1.693   1.516  1.00  0.00           O  
HETATM   38  C29 UNL     1     -10.446   1.862  -0.856  1.00  0.00           C  
HETATM   39  O10 UNL     1     -11.291   1.740  -1.954  1.00  0.00           O  
HETATM   40  C30 UNL     1      -9.153   1.187  -1.170  1.00  0.00           C  
HETATM   41  O11 UNL     1      -8.138   1.850  -0.458  1.00  0.00           O  
HETATM   42  C31 UNL     1      -6.000  -0.687  -1.342  1.00  0.00           C  
HETATM   43  O12 UNL     1      -4.730   0.006  -1.428  1.00  0.00           O  
HETATM   44  C32 UNL     1      -5.747  -1.948  -2.141  1.00  0.00           C  
HETATM   45  O13 UNL     1      -6.845  -2.780  -2.025  1.00  0.00           O  
HETATM   46  C33 UNL     1      -4.469  -2.608  -1.685  1.00  0.00           C  
HETATM   47  O14 UNL     1      -4.620  -3.968  -1.879  1.00  0.00           O  
HETATM   48  C34 UNL     1      -1.963   0.411   0.946  1.00  0.00           C  
HETATM   49  C35 UNL     1      -2.455   1.624   0.213  1.00  0.00           C  
HETATM   50  C36 UNL     1      -2.584   0.427   2.306  1.00  0.00           C  
HETATM   51  C37 UNL     1       1.668   1.324   0.062  1.00  0.00           C  
HETATM   52  C38 UNL     1       1.607   2.775  -0.489  1.00  0.00           C  
HETATM   53  C39 UNL     1       2.564   0.646  -0.975  1.00  0.00           C  
HETATM   54  C40 UNL     1       3.860   1.362  -0.908  1.00  0.00           C  
HETATM   55  C41 UNL     1       4.620   1.107   0.411  1.00  0.00           C  
HETATM   56  C42 UNL     1       5.361   2.375   0.644  1.00  0.00           C  
HETATM   57  H1  UNL     1       6.887   0.376   2.257  1.00  0.00           H  
HETATM   58  H2  UNL     1       8.246   1.058   1.377  1.00  0.00           H  
HETATM   59  H3  UNL     1       8.245  -0.701   1.713  1.00  0.00           H  
HETATM   60  H4  UNL     1       7.161   0.914  -0.506  1.00  0.00           H  
HETATM   61  H5  UNL     1       6.814  -1.155  -1.655  1.00  0.00           H  
HETATM   62  H6  UNL     1       7.300  -2.130  -0.227  1.00  0.00           H  
HETATM   63  H7  UNL     1       8.860  -0.185  -2.013  1.00  0.00           H  
HETATM   64  H8  UNL     1       8.453  -2.157  -2.724  1.00  0.00           H  
HETATM   65  H9  UNL     1      10.023  -0.023   0.385  1.00  0.00           H  
HETATM   66  H10 UNL     1       9.451  -2.710   0.174  1.00  0.00           H  
HETATM   67  H11 UNL     1      11.551   1.348  -1.319  1.00  0.00           H  
HETATM   68  H12 UNL     1      10.639   0.577  -2.632  1.00  0.00           H  
HETATM   69  H13 UNL     1      12.407   0.342  -2.502  1.00  0.00           H  
HETATM   70  H14 UNL     1      12.576  -1.811   0.330  1.00  0.00           H  
HETATM   71  H15 UNL     1      13.363  -0.390  -0.493  1.00  0.00           H  
HETATM   72  H16 UNL     1      12.075  -0.114   0.810  1.00  0.00           H  
HETATM   73  H17 UNL     1      12.078  -1.720  -2.600  1.00  0.00           H  
HETATM   74  H18 UNL     1       5.152  -0.548  -0.872  1.00  0.00           H  
HETATM   75  H19 UNL     1       4.644  -2.170   0.550  1.00  0.00           H  
HETATM   76  H20 UNL     1       5.611  -1.508   1.867  1.00  0.00           H  
HETATM   77  H21 UNL     1       3.630  -1.021   2.759  1.00  0.00           H  
HETATM   78  H22 UNL     1       2.692  -1.193   1.283  1.00  0.00           H  
HETATM   79  H23 UNL     1       5.147   1.910   2.720  1.00  0.00           H  
HETATM   80  H24 UNL     1       3.482   1.773   3.475  1.00  0.00           H  
HETATM   81  H25 UNL     1       4.607   0.422   3.467  1.00  0.00           H  
HETATM   82  H26 UNL     1       2.507   2.497   1.640  1.00  0.00           H  
HETATM   83  H27 UNL     1       1.516   1.683   3.393  1.00  0.00           H  
HETATM   84  H28 UNL     1       1.936   0.017   3.053  1.00  0.00           H  
HETATM   85  H29 UNL     1      -0.553   0.569   3.240  1.00  0.00           H  
HETATM   86  H30 UNL     1      -0.319   1.460  -0.753  1.00  0.00           H  
HETATM   87  H31 UNL     1       0.720  -0.561  -1.766  1.00  0.00           H  
HETATM   88  H32 UNL     1       0.557  -1.390  -0.172  1.00  0.00           H  
HETATM   89  H33 UNL     1      -1.627  -0.011  -1.766  1.00  0.00           H  
HETATM   90  H34 UNL     1      -1.336  -1.745  -1.576  1.00  0.00           H  
HETATM   91  H35 UNL     1      -1.371  -1.562   0.807  1.00  0.00           H  
HETATM   92  H36 UNL     1      -3.882  -3.251   0.205  1.00  0.00           H  
HETATM   93  H37 UNL     1      -5.862  -0.039   0.631  1.00  0.00           H  
HETATM   94  H38 UNL     1      -7.762  -2.412   0.512  1.00  0.00           H  
HETATM   95  H39 UNL     1      -7.363  -1.265   1.774  1.00  0.00           H  
HETATM   96  H40 UNL     1      -8.720  -0.894  -1.625  1.00  0.00           H  
HETATM   97  H41 UNL     1     -10.839  -0.669   1.245  1.00  0.00           H  
HETATM   98  H42 UNL     1     -13.234  -0.055   0.939  1.00  0.00           H  
HETATM   99  H43 UNL     1     -13.033  -0.039  -0.827  1.00  0.00           H  
HETATM  100  H44 UNL     1     -12.045  -2.367  -0.305  1.00  0.00           H  
HETATM  101  H45 UNL     1     -12.098   1.804   0.484  1.00  0.00           H  
HETATM  102  H46 UNL     1     -10.921   1.798   2.342  1.00  0.00           H  
HETATM  103  H47 UNL     1     -10.246   2.947  -0.735  1.00  0.00           H  
HETATM  104  H48 UNL     1     -12.166   2.194  -1.800  1.00  0.00           H  
HETATM  105  H49 UNL     1      -8.904   1.295  -2.245  1.00  0.00           H  
HETATM  106  H50 UNL     1      -8.258   1.744   0.520  1.00  0.00           H  
HETATM  107  H51 UNL     1      -6.682  -0.023  -1.846  1.00  0.00           H  
HETATM  108  H52 UNL     1      -4.889   0.970  -1.367  1.00  0.00           H  
HETATM  109  H53 UNL     1      -5.666  -1.645  -3.195  1.00  0.00           H  
HETATM  110  H54 UNL     1      -7.387  -2.795  -2.842  1.00  0.00           H  
HETATM  111  H55 UNL     1      -3.625  -2.289  -2.310  1.00  0.00           H  
HETATM  112  H56 UNL     1      -5.211  -4.101  -2.661  1.00  0.00           H  
HETATM  113  H57 UNL     1      -2.527   1.552  -0.864  1.00  0.00           H  
HETATM  114  H58 UNL     1      -3.457   1.887   0.606  1.00  0.00           H  
HETATM  115  H59 UNL     1      -1.815   2.525   0.430  1.00  0.00           H  
HETATM  116  H60 UNL     1      -2.284  -0.411   2.963  1.00  0.00           H  
HETATM  117  H61 UNL     1      -3.721   0.485   2.235  1.00  0.00           H  
HETATM  118  H62 UNL     1      -2.359   1.352   2.878  1.00  0.00           H  
HETATM  119  H63 UNL     1       2.313   3.422   0.061  1.00  0.00           H  
HETATM  120  H64 UNL     1       1.715   2.811  -1.569  1.00  0.00           H  
HETATM  121  H65 UNL     1       0.582   3.190  -0.252  1.00  0.00           H  
HETATM  122  H66 UNL     1       2.100   0.928  -1.966  1.00  0.00           H  
HETATM  123  H67 UNL     1       2.572  -0.428  -0.950  1.00  0.00           H  
HETATM  124  H68 UNL     1       3.693   2.443  -1.068  1.00  0.00           H  
HETATM  125  H69 UNL     1       4.495   1.013  -1.764  1.00  0.00           H  
HETATM  126  H70 UNL     1       4.661   3.080   1.191  1.00  0.00           H  
HETATM  127  H71 UNL     1       5.504   2.950  -0.340  1.00  0.00           H  
HETATM  128  H72 UNL     1       6.285   2.346   1.198  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   12   60
CONECT    3    4   61   62
CONECT    4    5    6   63
CONECT    5   64
CONECT    6    7    8   65
CONECT    7   66
CONECT    8    9   10   11
CONECT    9   67   68   69
CONECT   10   70   71   72
CONECT   11   73
CONECT   12   13   55   74
CONECT   13   14   75   76
CONECT   14   15   77   78
CONECT   15   16   17   55
CONECT   16   79   80   81
CONECT   17   18   51   82
CONECT   18   19   83   84
CONECT   19   20   20   85
CONECT   20   21   48
CONECT   21   22   51   86
CONECT   22   23   87   88
CONECT   23   24   89   90
CONECT   24   25   48   91
CONECT   25   26
CONECT   26   27   46   92
CONECT   27   28
CONECT   28   29   42   93
CONECT   29   30   94   95
CONECT   30   31
CONECT   31   32   40   96
CONECT   32   33
CONECT   33   34   36   97
CONECT   34   35   98   99
CONECT   35  100
CONECT   36   37   38  101
CONECT   37  102
CONECT   38   39   40  103
CONECT   39  104
CONECT   40   41  105
CONECT   41  106
CONECT   42   43   44  107
CONECT   43  108
CONECT   44   45   46  109
CONECT   45  110
CONECT   46   47  111
CONECT   47  112
CONECT   48   49   50
CONECT   49  113  114  115
CONECT   50  116  117  118
CONECT   51   52   53
CONECT   52  119  120  121
CONECT   53   54  122  123
CONECT   54   55  124  125
CONECT   55   56
CONECT   56  126  127  128
END

HMDB0035012
     RDKit          3D
Momordicoside C
128133  0  0  0  0  0  0  0  0999 V2000
    7.6139    0.1620    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9061   -0.0376    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4876   -1.1281   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652   -1.0051   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1800   -2.1586   -2.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0034   -0.8591   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1209   -2.0462    0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3371   -0.8099   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4519    0.4196   -1.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -0.7653   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4581   -1.9412   -1.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020   -0.1277    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832   -1.2157    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -0.7244    1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.7746    1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412    1.2848    2.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    1.4014    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    0.9075    2.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564    0.6924    2.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.6361    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036    0.7903   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -0.5556   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -0.7419   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -0.8830    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161   -1.5063   -0.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -2.2131   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166   -1.8998    0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670   -1.0031    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5132   -1.3066    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5412   -0.5096    0.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1392   -0.2975   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5137   -0.6798   -0.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1732   -0.1808    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6560   -0.5160    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8559   -1.8732   -0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0896    1.3246    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3727    1.6932    1.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4461    1.8616   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2906    1.7398   -1.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1532    1.1873   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1381    1.8501   -0.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9998   -0.6868   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304    0.0055   -1.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7474   -1.9480   -2.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8451   -2.7801   -2.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692   -2.6084   -1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -3.9677   -1.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    0.4113    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554    1.6239    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    0.4271    2.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682    1.3239    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    2.7755   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    0.6458   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600    1.3619   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    1.1069    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    2.3748    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8874    0.3763    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2459    1.0583    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451   -0.7014    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611    0.9140   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142   -1.1551   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000   -2.1300   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4530   -2.1568   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4508   -2.7097    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5268    1.5516   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575    1.8868    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7205    0.4846    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3134    3.4216    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148    2.8107   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823    3.1899   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    0.9283   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   -0.4279   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    2.4433   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    1.0132   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    3.0798    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5037    2.9497   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850    2.3456    1.1980 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

Not Available

Chemical Formula

C₄₂H₇₂O₁₄

Average Molecular Weight

801.0127

Monoisotopic Molecular Weight

800.492207012

IUPAC Name

2-{[1,6,6,11,15-pentamethyl-14-(4,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[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

78887-72-6

SMILES

CC(CC(O)C(O)C(C)(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/C42H72O14/c1-20(17-24(44)35(51)39(4,5)52)21-13-14-42(8)27-11-9-22-23(40(27,6)15-16-41(21,42)7)10-12-28(38(22,2)3)56-37-34(50)32(48)30(46)26(55-37)19-53-36-33(49)31(47)29(45)25(18-43)54-36/h9,20-21,23-37,43-52H,10-19H2,1-8H3

InChI Key

MKORKSXRXHAVFX-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035012)

Biofluid or Excreta

Urine (HMDB: HMDB0035012)

Tissue substructure

Hepatic tissue (HMDB: HMDB0035012)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035012)

Source

Endogenous

Endogenous (HMDB: HMDB0035012)

Plant

Plant (HMDB: HMDB0035012)
Cucurbitaceae (HMDB: HMDB0035012)

Animal

Animal (HMDB: HMDB0035012)

Exogenous

Food

Food (HMDB: HMDB0035012)

Gourd

Bitter gourd (FooDB: FOOD00115)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035012)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035012)

Cellular process

Cell signaling (HMDB: HMDB0035012)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035012)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035012)

Nutrient

Nutrient (HMDB: HMDB0035012)

Molecular messenger

Signaling molecule (HMDB: HMDB0035012)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035012)

Emulsifier (HMDB: HMDB0035012)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	224 - 227 °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	0.094 g/L	ALOGPS
logP	2.13	ALOGPS
logP	0.99	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	239.22 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	203.35 m³·mol⁻¹	ChemAxon
Polarizability	88.67 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
DeepCCS	[M-2H]-	306.358	30932474
DeepCCS	[M+Na]+	281.241	30932474
AllCCS	[M+H]+	276.3	32859911
AllCCS	[M+H-H2O]+	276.2	32859911
AllCCS	[M+NH4]+	276.3	32859911
AllCCS	[M+Na]+	276.4	32859911
AllCCS	[M-H]-	248.5	32859911
AllCCS	[M+Na-2H]-	254.8	32859911
AllCCS	[M+HCOO]-	261.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Momordicoside C	CC(CC(O)C(O)C(C)(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	3682.9	Standard polar	33892256
Momordicoside C	CC(CC(O)C(O)C(C)(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	5312.2	Standard non polar	33892256
Momordicoside C	CC(CC(O)C(O)C(C)(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	6007.4	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 C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside C GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside C GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside C GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside C GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside C GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	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 C 10V, Positive-QTOF	splash10-0560-1000902620-75920e4832a70323e579	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside C 20V, Positive-QTOF	splash10-0a6r-3103902100-71340aabc97bcf88ccab	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside C 40V, Positive-QTOF	splash10-0a4r-7309800100-ab34bb6b9afdd87fa29f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside C 10V, Negative-QTOF	splash10-056s-4510702900-3a3795da84cb65297770	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside C 20V, Negative-QTOF	splash10-004i-2503900200-0ea328aeb6687fd5ade8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside C 40V, Negative-QTOF	splash10-004i-4400900000-773530a42e484d288d61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside C 10V, Negative-QTOF	splash10-01ot-0000001900-505e1b8f8cba69763e81	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside C 20V, Negative-QTOF	splash10-06r6-7001025900-1fb219c54a3fe8ec17de	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside C 40V, Negative-QTOF	splash10-052f-9000041200-1589c1d0d292f40e75b4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside C 10V, Positive-QTOF	splash10-0ukc-2302439660-ef1ce8b15a8447c1e475	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside C 20V, Positive-QTOF	splash10-0fri-3911308530-ce30b528f47799b2b560	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside C 40V, Positive-QTOF	splash10-0005-8615393000-c818ae39f076c1224a0e	2021-09-24	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

FDB013617

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

78157240

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Momordicoside C (HMDB0035012)

MOL for HMDB0035012 (Momordicoside C)

3D MOL for HMDB0035012 (Momordicoside C)

3D SDF for HMDB0035012 (Momordicoside C)

3D-SDF for HMDB0035012 (Momordicoside C)

PDB for HMDB0035012 (Momordicoside C)

3D PDB for HMDB0035012 (Momordicoside C)

SMILES for HMDB0035012 (Momordicoside C)

INCHI for HMDB0035012 (Momordicoside C)

Structure for HMDB0035012 (Momordicoside C)

3D Structure for HMDB0035012 (Momordicoside C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra