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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:48 UTC

Update Date

2022-03-07 02:53:31 UTC

HMDB ID

HMDB0032942

Secondary Accession Numbers

HMDB32942

Metabolite Identification

Common Name

Momorcharaside A

Description

Momorcharaside A 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. Momorcharaside A 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 05061308162D          

 57 62  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
   12.4163   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.2640    2.1564    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
   -0.0685    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
    0.0469    2.9205    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
 19  1  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  2  0  0  0  0
 22 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 19  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 27  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  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 21  1  0  0  0  0
 38 26  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 22  1  0  0  0  0
 40 25  1  0  0  0  0
 41  7  1  0  0  0  0
 41 16  1  0  0  0  0
 41 20  1  0  0  0  0
 42  8  1  0  0  0  0
 42 14  1  0  0  0  0
 42 25  1  0  0  0  0
 42 41  1  0  0  0  0
 43 17  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 49 32  1  0  0  0  0
 50 33  1  0  0  0  0
 51 34  1  0  0  0  0
 52 35  1  0  0  0  0
 53 39  1  0  0  0  0
 54 18  1  0  0  0  0
 54 36  1  0  0  0  0
 55 23  1  0  0  0  0
 55 36  1  0  0  0  0
 56 24  1  0  0  0  0
 56 37  1  0  0  0  0
 57 26  1  0  0  0  0
 57 37  1  0  0  0  0
M  END

HMDB0032942
     RDKit          3D
Momorcharaside A
129134  0  0  0  0  0  0  0  0999 V2000
    7.1963   -2.4672   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1676   -1.0971   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348   -0.8092   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937   -1.8246    0.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7375    0.5401    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0812    0.5924    0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6266    1.6280   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3611    1.7497   -1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9551    2.9987   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3630    3.0618    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9199    3.4499    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9025    3.9271   -1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300   -0.8639    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1493   -1.7808    1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -1.7508    1.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627   -0.5956    1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603    0.6517    1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -0.7312    1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -0.3629    2.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -0.6051    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -0.7604    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -0.7021   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -0.0144   -1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -0.9577   -1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -0.9121   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -1.9728   -0.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016   -1.5397   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489   -2.0080   -0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6396   -1.4791   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7969   -0.1859    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9455    0.4172    0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8040    0.9369   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9912    2.3358   -0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6683    2.6622    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9887    2.2422    2.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7329    2.8285    2.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1043    2.1427    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0396    3.1575    0.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2693    1.2429   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2460    2.0108   -1.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1538    0.2326   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3783   -0.6582   -1.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8284   -1.1984   -1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2631   -0.0244   -2.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1433   -2.3811   -2.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4137   -3.5693   -2.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -2.0928   -2.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454   -1.1288   -3.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -0.9806    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -2.2781    1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694    0.1338    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953   -0.0019   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    1.4265    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    0.0828   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    0.2054   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072   -0.8695   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734   -2.1869   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7385   -3.2627   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933   -2.7682   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139   -2.4616   -2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591   -0.4009   -1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3276   -0.9817   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0915   -1.4640    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349    0.7472    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4686   -0.2952    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3619    1.4214   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    1.9206   -2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9990    2.4298   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4823    2.7591    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7172    4.1226    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663    3.1114    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8317    4.5520    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9456    3.0443    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227    3.4421   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3121    0.1687    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -1.3885    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486   -2.8294    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887   -2.6950    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -1.5079    3.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809    0.4636    2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    0.9776    2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236    1.4660    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -1.8358    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515    0.7318    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -0.9986    3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851   -0.6552    2.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -1.7421   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    0.9715   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -0.0349   -2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -0.6190   -2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -1.9822   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312    0.0313   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3850   -0.4471   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3798   -2.2360   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508   -0.4626    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715    0.5359   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5306    0.8444   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7458    3.7690    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9829    1.1662    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6027    2.7010    3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6627    3.6783    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2459    1.5020    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4731    3.1859    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2242    0.7014   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9349    1.7500   -2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2576   -0.3388    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0830   -1.5770   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308162D          

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 41  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0032942

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)C(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/C42H72O15/c1-19(27(44)32(49)35(52)39(4,5)53)20-13-14-42(8)25-11-9-21-22(40(25,6)15-16-41(20,42)7)10-12-26(38(21,2)3)57-37-34(51)31(48)29(46)24(56-37)18-54-36-33(50)30(47)28(45)23(17-43)55-36/h9,19-20,22-37,43-53H,10-18H2,1-8H3

> <INCHI_KEY>
WBYJYPOPDKQBQJ-UHFFFAOYSA-N

> <FORMULA>
C42H72O15

> <MOLECULAR_WEIGHT>
817.0121

> <EXACT_MASS>
816.487121634

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
89.45657848911307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
-0.00363324033333573

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.32549154427294

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.855126385276302

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6125867572888763

> <JCHEM_POLAR_SURFACE_AREA>
259.44999999999993

> <JCHEM_REFRACTIVITY>
204.63150000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032942
     RDKit          3D
Momorcharaside A
129134  0  0  0  0  0  0  0  0999 V2000
    7.1963   -2.4672   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1676   -1.0971   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348   -0.8092   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937   -1.8246    0.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7375    0.5401    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0812    0.5924    0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6266    1.6280   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3611    1.7497   -1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9551    2.9987   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3630    3.0618    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9199    3.4499    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9025    3.9271   -1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300   -0.8639    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1493   -1.7808    1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -1.7508    1.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627   -0.5956    1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603    0.6517    1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -0.7312    1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -0.3629    2.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -0.6051    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -0.7604    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -0.7021   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -0.0144   -1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -0.9577   -1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -0.9121   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -1.9728   -0.7930 O   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      23.177  -2.847   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.575   2.040   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.654  -1.399   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.059   2.311   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.647  -0.221   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.536   3.760   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.123   1.227   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.020   4.031   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.493   4.025   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      -0.128   1.383   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       0.088   5.452   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      -2.599   2.388   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.748   5.976   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      19.099   0.592   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      21.138  -1.127   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      16.067   1.134   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   38                                                            
CONECT    3   38                                                            
CONECT    4   39                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7   41                                                            
CONECT    8   42                                                            
CONECT    9   11   21                                                       
CONECT   10   12   22                                                       
CONECT   11    9   25                                                       
CONECT   12   10   26                                                       
CONECT   13   14   20                                                       
CONECT   14   13   42                                                       
CONECT   15   16   40                                                       
CONECT   16   15   41                                                       
CONECT   17   23   43                                                       
CONECT   18   24   54                                                       
CONECT   19    1   20   27                                                  
CONECT   20   13   19   41                                                  
CONECT   21    9   22   38                                                  
CONECT   22   10   21   40                                                  
CONECT   23   17   28   55                                                  
CONECT   24   18   29   56                                                  
CONECT   25   11   40   42                                                  
CONECT   26   12   38   57                                                  
CONECT   27   19   32   44                                                  
CONECT   28   23   30   45                                                  
CONECT   29   24   31   46                                                  
CONECT   30   28   33   47                                                  
CONECT   31   29   34   48                                                  
CONECT   32   27   35   49                                                  
CONECT   33   30   36   50                                                  
CONECT   34   31   37   51                                                  
CONECT   35   32   39   52                                                  
CONECT   36   33   54   55                                                  
CONECT   37   34   56   57                                                  
CONECT   38    2    3   21   26                                             
CONECT   39    4    5   35   53                                             
CONECT   40    6   15   22   25                                             
CONECT   41    7   16   20   42                                             
CONECT   42    8   14   25   41                                             
CONECT   43   17                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
CONECT   53   39                                                            
CONECT   54   18   36                                                       
CONECT   55   23   36                                                       
CONECT   56   24   37                                                       
CONECT   57   26   37                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

COMPND    HMDB0032942
HETATM    1  C1  UNL     1       7.196  -2.467  -1.420  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.168  -1.097  -0.789  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.535  -0.809  -0.230  1.00  0.00           C  
HETATM    4  O1  UNL     1       8.794  -1.825   0.738  1.00  0.00           O  
HETATM    5  C4  UNL     1       8.738   0.540   0.353  1.00  0.00           C  
HETATM    6  O2  UNL     1      10.081   0.592   0.812  1.00  0.00           O  
HETATM    7  C5  UNL     1       8.627   1.628  -0.680  1.00  0.00           C  
HETATM    8  O3  UNL     1       7.361   1.750  -1.240  1.00  0.00           O  
HETATM    9  C6  UNL     1       8.955   2.999  -0.107  1.00  0.00           C  
HETATM   10  C7  UNL     1      10.363   3.062   0.418  1.00  0.00           C  
HETATM   11  C8  UNL     1       7.920   3.450   0.897  1.00  0.00           C  
HETATM   12  O4  UNL     1       8.903   3.927  -1.178  1.00  0.00           O  
HETATM   13  C9  UNL     1       6.130  -0.864   0.229  1.00  0.00           C  
HETATM   14  C10 UNL     1       6.149  -1.781   1.432  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.710  -1.751   1.974  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.063  -0.596   1.201  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.560   0.652   1.840  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.597  -0.731   1.050  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.795  -0.363   2.278  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.362  -0.605   1.980  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.162  -0.760   0.773  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.692  -0.702  -0.421  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.078  -0.014  -1.529  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.266  -0.958  -1.784  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.231  -0.912  -0.627  1.00  0.00           C  
HETATM   26  O5  UNL     1      -3.113  -1.973  -0.793  1.00  0.00           O  
HETATM   27  C22 UNL     1      -4.402  -1.540  -1.112  1.00  0.00           C  
HETATM   28  O6  UNL     1      -5.349  -2.008  -0.249  1.00  0.00           O  
HETATM   29  C23 UNL     1      -6.640  -1.479  -0.438  1.00  0.00           C  
HETATM   30  C24 UNL     1      -6.797  -0.186   0.320  1.00  0.00           C  
HETATM   31  O7  UNL     1      -7.945   0.417   0.423  1.00  0.00           O  
HETATM   32  C25 UNL     1      -8.804   0.937  -0.411  1.00  0.00           C  
HETATM   33  O8  UNL     1      -8.991   2.336  -0.253  1.00  0.00           O  
HETATM   34  C26 UNL     1      -9.668   2.662   0.902  1.00  0.00           C  
HETATM   35  C27 UNL     1      -8.989   2.242   2.174  1.00  0.00           C  
HETATM   36  O9  UNL     1      -7.733   2.829   2.296  1.00  0.00           O  
HETATM   37  C28 UNL     1     -11.104   2.143   0.866  1.00  0.00           C  
HETATM   38  O10 UNL     1     -12.040   3.158   0.919  1.00  0.00           O  
HETATM   39  C29 UNL     1     -11.269   1.243  -0.344  1.00  0.00           C  
HETATM   40  O11 UNL     1     -11.246   2.011  -1.499  1.00  0.00           O  
HETATM   41  C30 UNL     1     -10.154   0.233  -0.299  1.00  0.00           C  
HETATM   42  O12 UNL     1     -10.378  -0.658  -1.338  1.00  0.00           O  
HETATM   43  C31 UNL     1      -6.828  -1.198  -1.927  1.00  0.00           C  
HETATM   44  O13 UNL     1      -6.263  -0.024  -2.350  1.00  0.00           O  
HETATM   45  C32 UNL     1      -6.143  -2.381  -2.671  1.00  0.00           C  
HETATM   46  O14 UNL     1      -6.414  -3.569  -2.002  1.00  0.00           O  
HETATM   47  C33 UNL     1      -4.663  -2.093  -2.504  1.00  0.00           C  
HETATM   48  O15 UNL     1      -4.345  -1.129  -3.460  1.00  0.00           O  
HETATM   49  C34 UNL     1      -1.635  -0.981   0.720  1.00  0.00           C  
HETATM   50  C35 UNL     1      -1.916  -2.278   1.458  1.00  0.00           C  
HETATM   51  C36 UNL     1      -2.269   0.134   1.562  1.00  0.00           C  
HETATM   52  C37 UNL     1       1.995  -0.002  -0.102  1.00  0.00           C  
HETATM   53  C38 UNL     1       1.608   1.426   0.305  1.00  0.00           C  
HETATM   54  C39 UNL     1       2.822   0.083  -1.344  1.00  0.00           C  
HETATM   55  C40 UNL     1       4.300   0.205  -1.121  1.00  0.00           C  
HETATM   56  C41 UNL     1       4.707  -0.870  -0.165  1.00  0.00           C  
HETATM   57  C42 UNL     1       4.273  -2.187  -0.678  1.00  0.00           C  
HETATM   58  H1  UNL     1       6.739  -3.263  -0.830  1.00  0.00           H  
HETATM   59  H2  UNL     1       8.293  -2.768  -1.472  1.00  0.00           H  
HETATM   60  H3  UNL     1       6.914  -2.462  -2.506  1.00  0.00           H  
HETATM   61  H4  UNL     1       6.959  -0.401  -1.645  1.00  0.00           H  
HETATM   62  H5  UNL     1       9.328  -0.982  -1.006  1.00  0.00           H  
HETATM   63  H6  UNL     1       9.091  -1.464   1.588  1.00  0.00           H  
HETATM   64  H7  UNL     1       8.135   0.747   1.265  1.00  0.00           H  
HETATM   65  H8  UNL     1      10.469  -0.295   0.658  1.00  0.00           H  
HETATM   66  H9  UNL     1       9.362   1.421  -1.475  1.00  0.00           H  
HETATM   67  H10 UNL     1       7.382   1.921  -2.210  1.00  0.00           H  
HETATM   68  H11 UNL     1      10.999   2.430  -0.236  1.00  0.00           H  
HETATM   69  H12 UNL     1      10.482   2.759   1.462  1.00  0.00           H  
HETATM   70  H13 UNL     1      10.717   4.123   0.370  1.00  0.00           H  
HETATM   71  H14 UNL     1       8.166   3.111   1.929  1.00  0.00           H  
HETATM   72  H15 UNL     1       7.832   4.552   0.834  1.00  0.00           H  
HETATM   73  H16 UNL     1       6.946   3.044   0.545  1.00  0.00           H  
HETATM   74  H17 UNL     1       8.823   3.442  -2.050  1.00  0.00           H  
HETATM   75  H18 UNL     1       6.312   0.169   0.691  1.00  0.00           H  
HETATM   76  H19 UNL     1       6.789  -1.389   2.240  1.00  0.00           H  
HETATM   77  H20 UNL     1       6.349  -2.829   1.162  1.00  0.00           H  
HETATM   78  H21 UNL     1       4.189  -2.695   1.871  1.00  0.00           H  
HETATM   79  H22 UNL     1       4.703  -1.508   3.070  1.00  0.00           H  
HETATM   80  H23 UNL     1       5.481   0.464   2.472  1.00  0.00           H  
HETATM   81  H24 UNL     1       3.810   0.978   2.609  1.00  0.00           H  
HETATM   82  H25 UNL     1       4.824   1.466   1.156  1.00  0.00           H  
HETATM   83  H26 UNL     1       2.390  -1.836   0.912  1.00  0.00           H  
HETATM   84  H27 UNL     1       1.852   0.732   2.525  1.00  0.00           H  
HETATM   85  H28 UNL     1       2.099  -0.999   3.133  1.00  0.00           H  
HETATM   86  H29 UNL     1      -0.285  -0.655   2.880  1.00  0.00           H  
HETATM   87  H30 UNL     1       0.885  -1.742  -0.769  1.00  0.00           H  
HETATM   88  H31 UNL     1      -0.457   0.972  -1.246  1.00  0.00           H  
HETATM   89  H32 UNL     1       0.523  -0.035  -2.457  1.00  0.00           H  
HETATM   90  H33 UNL     1      -1.760  -0.619  -2.700  1.00  0.00           H  
HETATM   91  H34 UNL     1      -0.910  -1.982  -1.913  1.00  0.00           H  
HETATM   92  H35 UNL     1      -2.831   0.031  -0.789  1.00  0.00           H  
HETATM   93  H36 UNL     1      -4.385  -0.447  -1.156  1.00  0.00           H  
HETATM   94  H37 UNL     1      -7.380  -2.236  -0.149  1.00  0.00           H  
HETATM   95  H38 UNL     1      -6.451  -0.463   1.388  1.00  0.00           H  
HETATM   96  H39 UNL     1      -5.972   0.536  -0.005  1.00  0.00           H  
HETATM   97  H40 UNL     1      -8.531   0.844  -1.476  1.00  0.00           H  
HETATM   98  H41 UNL     1      -9.746   3.769   0.913  1.00  0.00           H  
HETATM   99  H42 UNL     1      -8.983   1.166   2.361  1.00  0.00           H  
HETATM  100  H43 UNL     1      -9.603   2.701   3.006  1.00  0.00           H  
HETATM  101  H44 UNL     1      -7.663   3.678   1.828  1.00  0.00           H  
HETATM  102  H45 UNL     1     -11.246   1.502   1.759  1.00  0.00           H  
HETATM  103  H46 UNL     1     -12.473   3.186   0.017  1.00  0.00           H  
HETATM  104  H47 UNL     1     -12.224   0.701  -0.200  1.00  0.00           H  
HETATM  105  H48 UNL     1     -11.935   1.750  -2.130  1.00  0.00           H  
HETATM  106  H49 UNL     1     -10.258  -0.339   0.637  1.00  0.00           H  
HETATM  107  H50 UNL     1     -10.083  -1.577  -1.117  1.00  0.00           H  
HETATM  108  H51 UNL     1      -7.876  -1.302  -2.176  1.00  0.00           H  
HETATM  109  H52 UNL     1      -6.722   0.266  -3.176  1.00  0.00           H  
HETATM  110  H53 UNL     1      -6.462  -2.384  -3.710  1.00  0.00           H  
HETATM  111  H54 UNL     1      -7.383  -3.758  -2.065  1.00  0.00           H  
HETATM  112  H55 UNL     1      -4.093  -3.028  -2.672  1.00  0.00           H  
HETATM  113  H56 UNL     1      -3.943  -1.506  -4.262  1.00  0.00           H  
HETATM  114  H57 UNL     1      -2.108  -2.077   2.541  1.00  0.00           H  
HETATM  115  H58 UNL     1      -2.763  -2.824   1.049  1.00  0.00           H  
HETATM  116  H59 UNL     1      -1.037  -2.959   1.456  1.00  0.00           H  
HETATM  117  H60 UNL     1      -2.860   0.824   0.914  1.00  0.00           H  
HETATM  118  H61 UNL     1      -1.507   0.747   2.083  1.00  0.00           H  
HETATM  119  H62 UNL     1      -2.961  -0.276   2.315  1.00  0.00           H  
HETATM  120  H63 UNL     1       0.589   1.481   0.724  1.00  0.00           H  
HETATM  121  H64 UNL     1       2.364   1.905   0.936  1.00  0.00           H  
HETATM  122  H65 UNL     1       1.564   2.011  -0.646  1.00  0.00           H  
HETATM  123  H66 UNL     1       2.587  -0.730  -2.079  1.00  0.00           H  
HETATM  124  H67 UNL     1       2.516   1.025  -1.891  1.00  0.00           H  
HETATM  125  H68 UNL     1       4.796  -0.044  -2.105  1.00  0.00           H  
HETATM  126  H69 UNL     1       4.640   1.208  -0.866  1.00  0.00           H  
HETATM  127  H70 UNL     1       3.179  -2.259  -0.880  1.00  0.00           H  
HETATM  128  H71 UNL     1       4.726  -2.330  -1.702  1.00  0.00           H  
HETATM  129  H72 UNL     1       4.522  -3.066  -0.086  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   13   61
CONECT    3    4    5   62
CONECT    4   63
CONECT    5    6    7   64
CONECT    6   65
CONECT    7    8    9   66
CONECT    8   67
CONECT    9   10   11   12
CONECT   10   68   69   70
CONECT   11   71   72   73
CONECT   12   74
CONECT   13   14   56   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   18   56
CONECT   17   80   81   82
CONECT   18   19   52   83
CONECT   19   20   84   85
CONECT   20   21   21   86
CONECT   21   22   49
CONECT   22   23   52   87
CONECT   23   24   88   89
CONECT   24   25   90   91
CONECT   25   26   49   92
CONECT   26   27
CONECT   27   28   47   93
CONECT   28   29
CONECT   29   30   43   94
CONECT   30   31   95   96
CONECT   31   32
CONECT   32   33   41   97
CONECT   33   34
CONECT   34   35   37   98
CONECT   35   36   99  100
CONECT   36  101
CONECT   37   38   39  102
CONECT   38  103
CONECT   39   40   41  104
CONECT   40  105
CONECT   41   42  106
CONECT   42  107
CONECT   43   44   45  108
CONECT   44  109
CONECT   45   46   47  110
CONECT   46  111
CONECT   47   48  112
CONECT   48  113
CONECT   49   50   51
CONECT   50  114  115  116
CONECT   51  117  118  119
CONECT   52   53   54
CONECT   53  120  121  122
CONECT   54   55  123  124
CONECT   55   56  125  126
CONECT   56   57
CONECT   57  127  128  129
END

HMDB0032942
     RDKit          3D
Momorcharaside A
129134  0  0  0  0  0  0  0  0999 V2000
    7.1963   -2.4672   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1676   -1.0971   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348   -0.8092   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937   -1.8246    0.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7375    0.5401    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0812    0.5924    0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6266    1.6280   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3611    1.7497   -1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9551    2.9987   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3630    3.0618    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9199    3.4499    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9025    3.9271   -1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300   -0.8639    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1493   -1.7808    1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -1.7508    1.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627   -0.5956    1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603    0.6517    1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -0.7312    1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -0.3629    2.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -0.6051    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -0.7604    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -0.7021   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -0.0144   -1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -0.9577   -1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -0.9121   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -1.9728   -0.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016   -1.5397   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489   -2.0080   -0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6396   -1.4791   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7969   -0.1859    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9455    0.4172    0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8040    0.9369   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9912    2.3358   -0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6683    2.6622    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9887    2.2422    2.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7329    2.8285    2.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1043    2.1427    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0396    3.1575    0.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2693    1.2429   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2460    2.0108   -1.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1538    0.2326   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3783   -0.6582   -1.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8284   -1.1984   -1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2631   -0.0244   -2.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1433   -2.3811   -2.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4137   -3.5693   -2.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -2.0928   -2.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454   -1.1288   -3.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -0.9806    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -2.2781    1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694    0.1338    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953   -0.0019   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    1.4265    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    0.0828   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    0.2054   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072   -0.8695   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734   -2.1869   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7385   -3.2627   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933   -2.7682   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139   -2.4616   -2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5067    0.7469    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605   -0.2757    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894    1.4807    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    1.9053    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    2.0109   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -0.7298   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    1.0246   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958   -0.0445   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403    1.2075   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1791   -2.2585   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261   -2.3298   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215   -3.0665   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Momorcharaside a	MeSH

Chemical Formula

C₄₂H₇₂O₁₅

Average Molecular Weight

817.0121

Monoisotopic Molecular Weight

816.487121634

IUPAC Name

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

Traditional Name

CAS Registry Number

135126-59-9

SMILES

CC(C(O)C(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/C42H72O15/c1-19(27(44)32(49)35(52)39(4,5)53)20-13-14-42(8)25-11-9-21-22(40(25,6)15-16-41(20,42)7)10-12-26(38(21,2)3)57-37-34(51)31(48)29(46)24(56-37)18-54-36-33(50)30(47)28(45)23(17-43)55-36/h9,19-20,22-37,43-53H,10-18H2,1-8H3

InChI Key

WBYJYPOPDKQBQJ-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
25-hydroxysteroid
24-hydroxysteroid
23-hydroxysteroid
22-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Tertiary alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
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

Cell membrane (HMDB: HMDB0032942)

Biofluid or Excreta

Urine (HMDB: HMDB0032942)

Tissue substructure

Hepatic tissue (HMDB: HMDB0032942)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032942)

Source

Endogenous

Endogenous (HMDB: HMDB0032942)

Plant

Plant (HMDB: HMDB0032942)
Cucurbitaceae (HMDB: HMDB0032942)

Animal

Animal (HMDB: HMDB0032942)

Exogenous

Food

Food (HMDB: HMDB0032942)

Gourd

Bitter gourd (FooDB: FOOD00115)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032942)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032942)

Cellular process

Cell signaling (HMDB: HMDB0032942)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032942)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032942)

Nutrient

Nutrient (HMDB: HMDB0032942)

Molecular messenger

Signaling molecule (HMDB: HMDB0032942)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032942)

Emulsifier (HMDB: HMDB0032942)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	170 - 172 °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	0.22 g/L	ALOGPS
logP	1.39	ALOGPS
logP	-0.0036	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.86	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	259.45 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	204.63 m³·mol⁻¹	ChemAxon
Polarizability	89.46 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]-	306.18	30932474
DeepCCS	[M+Na]+	281.116	30932474
AllCCS	[M+H]+	276.1	32859911
AllCCS	[M+H-H2O]+	276.1	32859911
AllCCS	[M+NH4]+	276.1	32859911
AllCCS	[M+Na]+	276.1	32859911
AllCCS	[M-H]-	256.5	32859911
AllCCS	[M+Na-2H]-	262.8	32859911
AllCCS	[M+HCOO]-	269.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Momorcharaside A	CC(C(O)C(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	3742.5	Standard polar	33892256
Momorcharaside A	CC(C(O)C(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	5439.4	Standard non polar	33892256
Momorcharaside A	CC(C(O)C(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	6169.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Momorcharaside A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momorcharaside A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momorcharaside A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momorcharaside A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momorcharaside A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momorcharaside A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momorcharaside A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momorcharaside A GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momorcharaside A GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momorcharaside A GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momorcharaside A GC-MS (TMS_1_11) - 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 - Momorcharaside A 10V, Positive-QTOF	splash10-002e-2002902520-15ce75692780a4a0741f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momorcharaside A 20V, Positive-QTOF	splash10-004u-3102901100-e8d338680e3573572c2f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momorcharaside A 40V, Positive-QTOF	splash10-00dl-6209500100-4af89837e222b88aa846	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momorcharaside A 10V, Negative-QTOF	splash10-0170-8810904850-b9f1e3693e0e998c7a1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momorcharaside A 20V, Negative-QTOF	splash10-01y6-6502900400-7f408106715755b69ef8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momorcharaside A 40V, Negative-QTOF	splash10-0006-5200900000-025d4d709857f8c77cc7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momorcharaside A 10V, Negative-QTOF	splash10-014i-1000001970-3de8bc499b780187216b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momorcharaside A 20V, Negative-QTOF	splash10-0aor-9000015500-0420f45dc0764489afa9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momorcharaside A 40V, Negative-QTOF	splash10-0btc-9000062100-c1c28b77e63ebfc694ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momorcharaside A 10V, Positive-QTOF	splash10-0a4i-5901204650-3a8945bf00d94c875c89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momorcharaside A 20V, Positive-QTOF	splash10-01bc-9501026130-4653e8ba246e664b9240	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momorcharaside A 40V, Positive-QTOF	splash10-00ke-8512379000-85b6de870ade385d25c4	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB013808

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

73744219

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 Momorcharaside A (HMDB0032942)

MOL for HMDB0032942 (Momorcharaside A)

3D MOL for HMDB0032942 (Momorcharaside A)

3D SDF for HMDB0032942 (Momorcharaside A)

3D-SDF for HMDB0032942 (Momorcharaside A)

PDB for HMDB0032942 (Momorcharaside A)

3D PDB for HMDB0032942 (Momorcharaside A)

SMILES for HMDB0032942 (Momorcharaside A)

INCHI for HMDB0032942 (Momorcharaside A)

Structure for HMDB0032942 (Momorcharaside A)

3D Structure for HMDB0032942 (Momorcharaside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra