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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:37:29 UTC

Update Date

2022-03-07 02:56:07 UTC

HMDB ID

HMDB0039242

Secondary Accession Numbers

HMDB39242

Metabolite Identification

Common Name

Lupeoside

Description

Lupeoside belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Lupeoside 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 05061310572D          

 51 57  0  0  0  0            999 V2000
    1.7668   -1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -2.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954   -1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954   -0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -1.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -2.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518   -2.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826   -2.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -2.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382   -1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382   -0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -0.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9522    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0925    0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989    2.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -0.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204   -0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204   -1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -2.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -0.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489   -0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -2.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -2.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489   -1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626   -2.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3775   -1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3775   -0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626    0.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0925   -0.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0925   -2.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 50  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 51  1  0  0  0  0
 38 39  1  0  0  0  0
 39 42  1  0  0  0  0
 39 46  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 45 48  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

HMDB0039242
     RDKit          3D
Lupeoside
119125  0  0  0  0  0  0  0  0999 V2000
   -9.8776   -0.2139    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6351   -0.5867    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3830   -1.4561    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4738   -0.2910   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8660    0.4554   -1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2857    1.8535   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3820    1.8569   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9511    2.9127    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190    2.3313   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837    2.0854    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818    0.6944    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791    0.8453    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0642   -0.1982    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7391   -0.8139   -1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294   -0.9623   -1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -0.0368   -0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -0.5854   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -1.0706   -2.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068    0.5484   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    0.1050   -1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960   -0.9649   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400   -1.5024   -1.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189   -1.1934   -0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   -2.3713   -0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.1481    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747   -1.8880    1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -2.9405    2.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8710   -1.0603   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    0.2147    0.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240    0.9398    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788    2.1170   -0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7858    2.8806    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253    3.2860    1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1315    3.7265    1.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668    2.1014    2.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103    2.5586    3.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186    1.4138    2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    2.3714    1.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921   -1.0430   -1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3606   -0.2905   -2.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783   -0.4424   -1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559   -0.5453   -3.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -1.9944   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   -2.3784    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -3.2791   -1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -1.7490   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -1.9092    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -1.3512    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123    0.0721    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672    0.8737    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3972    0.4820    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2078    0.3959   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6600   -0.5037    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9500   -0.9879    2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8066   -2.4679    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3289   -1.4782    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112   -1.2942   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9385    0.5288   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4485   -0.0166   -2.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1262    2.5831   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7488    2.1392   -2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3842    3.7203   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630    3.2898    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7794    2.4526    1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938    3.4576   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825    2.0149   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    2.4163   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788    2.8770    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    1.7653    2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    1.1047    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947   -0.0550    2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1560   -1.0089    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -1.8529   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813   -0.2953   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -0.8391   -2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   -1.9974   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    0.9302   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -2.0399   -2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -0.2778   -3.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -1.3145   -3.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356    1.2825   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    1.1349   -2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    1.0311   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -0.1329   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -0.4093    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -0.5498    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201   -3.0912    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -0.9624    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446   -1.7300    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556   -2.6723    3.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9378   -1.2855   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5936    0.4071    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6845    2.3347   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7211    3.8158   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773    4.0529    1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7187    2.9293    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3808    1.3617    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    3.5523    3.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384    0.6310    2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586    2.4342    2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009   -2.0913   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607   -0.8916   -2.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    0.5888   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -1.5150   -3.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -2.8170    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -1.4831    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -3.1618    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -3.9363   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -2.9709   -2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310572D          

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M  END
> <DATABASE_ID>
HMDB0039242

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC6OC(CO)C(OC7OCC(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O10/c1-21(2)22-11-14-38(5)17-18-40(7)23(29(22)38)9-10-27-39(6)15-13-28(37(3,4)26(39)12-16-41(27,40)8)50-36-33(47)31(45)34(25(19-42)49-36)51-35-32(46)30(44)24(43)20-48-35/h22-36,42-47H,1,9-20H2,2-8H3

> <INCHI_KEY>
VTDZILAWJJXPEL-UHFFFAOYSA-N

> <FORMULA>
C41H68O10

> <MOLECULAR_WEIGHT>
720.9726

> <EXACT_MASS>
720.481248396

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
83.00432542513684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(6-{[1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.536710131666664

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.519206415868933

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.95852017824468

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981378059143397

> <JCHEM_POLAR_SURFACE_AREA>
158.3

> <JCHEM_REFRACTIVITY>
189.7724

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(6-{[1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039242
     RDKit          3D
Lupeoside
119125  0  0  0  0  0  0  0  0999 V2000
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   -7.8660    0.4554   -1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2857    1.8535   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3820    1.8569   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9511    2.9127    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190    2.3313   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837    2.0854    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818    0.6944    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0911   -1.0706   -2.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7488    2.1392   -2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3842    3.7203   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630    3.2898    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7794    2.4526    1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938    3.4576   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825    2.0149   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    2.4163   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788    2.8770    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    1.7653    2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    1.1047    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947   -0.0550    2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1560   -1.0089    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -1.8529   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813   -0.2953   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -0.8391   -2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   -1.9974   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    0.9302   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -2.0399   -2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -0.2778   -3.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -1.3145   -3.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356    1.2825   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    1.1349   -2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    1.0311   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -0.1329   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -0.4093    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -0.5498    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201   -3.0912    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -0.9624    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446   -1.7300    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556   -2.6723    3.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9378   -1.2855   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5936    0.4071    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6845    2.3347   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7211    3.8158   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773    4.0529    1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7187    2.9293    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3808    1.3617    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    3.5523    3.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384    0.6310    2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586    2.4342    2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009   -2.0913   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607   -0.8916   -2.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    0.5888   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -1.5150   -3.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -2.8170    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -1.4831    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -3.1618    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -3.9363   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -2.9709   -2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -3.7384   -0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606   -2.6568   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -1.5497    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847   -3.0123    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616   -1.9747    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -1.3923    2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    1.9505    1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    0.7272    2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421    0.4525    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8272    0.6320    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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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       3.298  -3.212   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.633  -3.982   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.965  -3.212   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.965  -1.672   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.966  -0.902   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.634  -1.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.299  -0.902   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.299  -2.442   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.975  -5.163   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.963  -3.982   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.954  -5.163   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.703  -3.982   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.631  -3.212   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.631  -1.672   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.963  -0.902   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.298  -1.672   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.298  -0.132   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.633  -0.902   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.633   0.638   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.965   1.408   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.299   0.638   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.634   1.408   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.952   2.914   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.485   3.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.111   1.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.966   0.638   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.373   0.011   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.434   3.659   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.923   4.059   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.398   5.522   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.035  -3.212   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.035  -1.672   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.370  -0.902   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.705  -1.672   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.705  -3.212   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.370  -3.982   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.370   0.638   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.037  -0.902   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.371  -1.672   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.037  -3.982   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.370  -5.522   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.371  -3.212   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.704  -3.982   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.038  -3.212   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.038  -1.672   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.704  -0.902   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.704   0.638   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -11.373  -0.902   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -11.373  -3.982   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.957  -0.230   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.705   1.408   0.000  0.00  0.00           O+0
CONECT    1    2   10   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    7   18   50                                             
CONECT    5    6   26                                                       
CONECT    6    5    7                                                       
CONECT    7    4    6    8   21                                             
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    1    9   11   13                                             
CONECT   11   10                                                            
CONECT   12   13   31                                                       
CONECT   13   10   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    1   15   17   18                                             
CONECT   17   16                                                            
CONECT   18    4   16   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21    7   20   22                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26    5   22   25   27                                             
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   23   28   30                                                  
CONECT   30   29                                                            
CONECT   31   12   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36   40                                                  
CONECT   36   31   35   41                                                  
CONECT   37   33   51                                                       
CONECT   38   34   39                                                       
CONECT   39   38   42   46                                                  
CONECT   40   35                                                            
CONECT   41   36                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46   48                                                  
CONECT   46   39   45   47                                                  
CONECT   47   46                                                            
CONECT   48   45                                                            
CONECT   49   44                                                            
CONECT   50    4                                                            
CONECT   51   37                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

COMPND    HMDB0039242
HETATM    1  C1  UNL     1      -9.878  -0.214   0.113  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.635  -0.587   0.252  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.383  -1.456   1.489  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.474  -0.291  -0.618  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.866   0.455  -1.829  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.286   1.853  -1.709  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.382   1.857  -0.514  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.951   2.913   0.447  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.019   2.331  -0.902  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.984   2.085   0.169  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.982   0.694   0.713  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.279   0.845   2.217  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.064  -0.198   0.158  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.739  -0.814  -1.142  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.329  -0.962  -1.527  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.321  -0.037  -0.910  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.966  -0.585  -1.273  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.091  -1.071  -2.741  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.007   0.548  -1.413  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.409   0.105  -1.704  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.896  -0.965  -0.775  1.00  0.00           C  
HETATM   22  O1  UNL     1       3.040  -1.502  -1.372  1.00  0.00           O  
HETATM   23  C22 UNL     1       4.219  -1.193  -0.735  1.00  0.00           C  
HETATM   24  O2  UNL     1       4.848  -2.371  -0.342  1.00  0.00           O  
HETATM   25  C23 UNL     1       6.020  -2.148   0.355  1.00  0.00           C  
HETATM   26  C24 UNL     1       5.775  -1.888   1.826  1.00  0.00           C  
HETATM   27  O3  UNL     1       5.148  -2.941   2.449  1.00  0.00           O  
HETATM   28  C25 UNL     1       6.871  -1.060  -0.253  1.00  0.00           C  
HETATM   29  O4  UNL     1       6.548   0.215   0.205  1.00  0.00           O  
HETATM   30  C26 UNL     1       7.624   0.940   0.653  1.00  0.00           C  
HETATM   31  O5  UNL     1       7.679   2.117  -0.131  1.00  0.00           O  
HETATM   32  C27 UNL     1       8.786   2.881   0.201  1.00  0.00           C  
HETATM   33  C28 UNL     1       8.825   3.286   1.649  1.00  0.00           C  
HETATM   34  O6  UNL     1      10.131   3.726   1.927  1.00  0.00           O  
HETATM   35  C29 UNL     1       8.567   2.101   2.572  1.00  0.00           C  
HETATM   36  O7  UNL     1       8.310   2.559   3.852  1.00  0.00           O  
HETATM   37  C30 UNL     1       7.319   1.414   2.059  1.00  0.00           C  
HETATM   38  O8  UNL     1       6.290   2.371   1.951  1.00  0.00           O  
HETATM   39  C31 UNL     1       6.492  -1.043  -1.745  1.00  0.00           C  
HETATM   40  O9  UNL     1       7.361  -0.290  -2.493  1.00  0.00           O  
HETATM   41  C32 UNL     1       5.078  -0.442  -1.762  1.00  0.00           C  
HETATM   42  O10 UNL     1       4.556  -0.545  -3.038  1.00  0.00           O  
HETATM   43  C33 UNL     1       0.927  -1.994  -0.358  1.00  0.00           C  
HETATM   44  C34 UNL     1       1.309  -2.378   1.081  1.00  0.00           C  
HETATM   45  C35 UNL     1       1.321  -3.279  -1.128  1.00  0.00           C  
HETATM   46  C36 UNL     1      -0.527  -1.749  -0.469  1.00  0.00           C  
HETATM   47  C37 UNL     1      -1.172  -1.909   0.890  1.00  0.00           C  
HETATM   48  C38 UNL     1      -2.540  -1.351   1.057  1.00  0.00           C  
HETATM   49  C39 UNL     1      -2.612   0.072   0.536  1.00  0.00           C  
HETATM   50  C40 UNL     1      -1.667   0.874   1.380  1.00  0.00           C  
HETATM   51  C41 UNL     1      -6.397   0.482   0.106  1.00  0.00           C  
HETATM   52  H1  UNL     1     -10.208   0.396  -0.701  1.00  0.00           H  
HETATM   53  H2  UNL     1     -10.660  -0.504   0.822  1.00  0.00           H  
HETATM   54  H3  UNL     1      -8.950  -0.988   2.333  1.00  0.00           H  
HETATM   55  H4  UNL     1      -8.807  -2.468   1.328  1.00  0.00           H  
HETATM   56  H5  UNL     1      -7.329  -1.478   1.754  1.00  0.00           H  
HETATM   57  H6  UNL     1      -7.111  -1.294  -0.952  1.00  0.00           H  
HETATM   58  H7  UNL     1      -8.939   0.529  -2.063  1.00  0.00           H  
HETATM   59  H8  UNL     1      -7.449  -0.017  -2.784  1.00  0.00           H  
HETATM   60  H9  UNL     1      -8.126   2.583  -1.638  1.00  0.00           H  
HETATM   61  H10 UNL     1      -6.749   2.139  -2.652  1.00  0.00           H  
HETATM   62  H11 UNL     1      -7.384   3.720  -0.182  1.00  0.00           H  
HETATM   63  H12 UNL     1      -6.163   3.290   1.126  1.00  0.00           H  
HETATM   64  H13 UNL     1      -7.779   2.453   1.011  1.00  0.00           H  
HETATM   65  H14 UNL     1      -5.094   3.458  -1.003  1.00  0.00           H  
HETATM   66  H15 UNL     1      -4.683   2.015  -1.913  1.00  0.00           H  
HETATM   67  H16 UNL     1      -3.015   2.416  -0.268  1.00  0.00           H  
HETATM   68  H17 UNL     1      -4.179   2.877   0.956  1.00  0.00           H  
HETATM   69  H18 UNL     1      -3.751   1.765   2.619  1.00  0.00           H  
HETATM   70  H19 UNL     1      -5.348   1.105   2.393  1.00  0.00           H  
HETATM   71  H20 UNL     1      -4.095  -0.055   2.794  1.00  0.00           H  
HETATM   72  H21 UNL     1      -5.156  -1.009   0.944  1.00  0.00           H  
HETATM   73  H22 UNL     1      -5.198  -1.853  -1.150  1.00  0.00           H  
HETATM   74  H23 UNL     1      -5.281  -0.295  -1.960  1.00  0.00           H  
HETATM   75  H24 UNL     1      -3.235  -0.839  -2.646  1.00  0.00           H  
HETATM   76  H25 UNL     1      -2.988  -1.997  -1.335  1.00  0.00           H  
HETATM   77  H26 UNL     1      -2.403   0.930  -1.488  1.00  0.00           H  
HETATM   78  H27 UNL     1      -1.610  -2.040  -2.813  1.00  0.00           H  
HETATM   79  H28 UNL     1      -1.440  -0.278  -3.399  1.00  0.00           H  
HETATM   80  H29 UNL     1      -0.049  -1.315  -3.117  1.00  0.00           H  
HETATM   81  H30 UNL     1       0.036   1.283  -0.620  1.00  0.00           H  
HETATM   82  H31 UNL     1      -0.320   1.135  -2.327  1.00  0.00           H  
HETATM   83  H32 UNL     1       2.053   1.031  -1.576  1.00  0.00           H  
HETATM   84  H33 UNL     1       1.564  -0.133  -2.779  1.00  0.00           H  
HETATM   85  H34 UNL     1       2.312  -0.409   0.121  1.00  0.00           H  
HETATM   86  H35 UNL     1       3.977  -0.550   0.141  1.00  0.00           H  
HETATM   87  H36 UNL     1       6.620  -3.091   0.296  1.00  0.00           H  
HETATM   88  H37 UNL     1       5.184  -0.962   1.988  1.00  0.00           H  
HETATM   89  H38 UNL     1       6.745  -1.730   2.339  1.00  0.00           H  
HETATM   90  H39 UNL     1       4.556  -2.672   3.206  1.00  0.00           H  
HETATM   91  H40 UNL     1       7.938  -1.286  -0.179  1.00  0.00           H  
HETATM   92  H41 UNL     1       8.594   0.407   0.587  1.00  0.00           H  
HETATM   93  H42 UNL     1       9.685   2.335  -0.112  1.00  0.00           H  
HETATM   94  H43 UNL     1       8.721   3.816  -0.394  1.00  0.00           H  
HETATM   95  H44 UNL     1       8.077   4.053   1.858  1.00  0.00           H  
HETATM   96  H45 UNL     1      10.719   2.929   1.730  1.00  0.00           H  
HETATM   97  H46 UNL     1       9.381   1.362   2.520  1.00  0.00           H  
HETATM   98  H47 UNL     1       8.230   3.552   3.893  1.00  0.00           H  
HETATM   99  H48 UNL     1       6.938   0.631   2.722  1.00  0.00           H  
HETATM  100  H49 UNL     1       5.759   2.434   2.779  1.00  0.00           H  
HETATM  101  H50 UNL     1       6.401  -2.091  -2.113  1.00  0.00           H  
HETATM  102  H51 UNL     1       8.061  -0.892  -2.862  1.00  0.00           H  
HETATM  103  H52 UNL     1       5.191   0.589  -1.407  1.00  0.00           H  
HETATM  104  H53 UNL     1       4.349  -1.515  -3.186  1.00  0.00           H  
HETATM  105  H54 UNL     1       2.351  -2.817   0.987  1.00  0.00           H  
HETATM  106  H55 UNL     1       1.483  -1.483   1.713  1.00  0.00           H  
HETATM  107  H56 UNL     1       0.701  -3.162   1.507  1.00  0.00           H  
HETATM  108  H57 UNL     1       0.425  -3.936  -1.065  1.00  0.00           H  
HETATM  109  H58 UNL     1       1.474  -2.971  -2.188  1.00  0.00           H  
HETATM  110  H59 UNL     1       2.219  -3.738  -0.700  1.00  0.00           H  
HETATM  111  H60 UNL     1      -0.961  -2.657  -1.015  1.00  0.00           H  
HETATM  112  H61 UNL     1      -0.534  -1.550   1.724  1.00  0.00           H  
HETATM  113  H62 UNL     1      -1.285  -3.012   1.142  1.00  0.00           H  
HETATM  114  H63 UNL     1      -3.362  -1.975   0.649  1.00  0.00           H  
HETATM  115  H64 UNL     1      -2.725  -1.392   2.174  1.00  0.00           H  
HETATM  116  H65 UNL     1      -1.677   1.951   1.236  1.00  0.00           H  
HETATM  117  H66 UNL     1      -2.041   0.727   2.444  1.00  0.00           H  
HETATM  118  H67 UNL     1      -0.642   0.452   1.471  1.00  0.00           H  
HETATM  119  H68 UNL     1      -6.827   0.632   1.145  1.00  0.00           H  
CONECT    1    2    2   52   53
CONECT    2    3    4
CONECT    3   54   55   56
CONECT    4    5   51   57
CONECT    5    6   58   59
CONECT    6    7   60   61
CONECT    7    8    9   51
CONECT    8   62   63   64
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   13   49
CONECT   12   69   70   71
CONECT   13   14   51   72
CONECT   14   15   73   74
CONECT   15   16   75   76
CONECT   16   17   49   77
CONECT   17   18   19   46
CONECT   18   78   79   80
CONECT   19   20   81   82
CONECT   20   21   83   84
CONECT   21   22   43   85
CONECT   22   23
CONECT   23   24   41   86
CONECT   24   25
CONECT   25   26   28   87
CONECT   26   27   88   89
CONECT   27   90
CONECT   28   29   39   91
CONECT   29   30
CONECT   30   31   37   92
CONECT   31   32
CONECT   32   33   93   94
CONECT   33   34   35   95
CONECT   34   96
CONECT   35   36   37   97
CONECT   36   98
CONECT   37   38   99
CONECT   38  100
CONECT   39   40   41  101
CONECT   40  102
CONECT   41   42  103
CONECT   42  104
CONECT   43   44   45   46
CONECT   44  105  106  107
CONECT   45  108  109  110
CONECT   46   47  111
CONECT   47   48  112  113
CONECT   48   49  114  115
CONECT   49   50
CONECT   50  116  117  118
CONECT   51  119
END

HMDB0039242
     RDKit          3D
Lupeoside
119125  0  0  0  0  0  0  0  0999 V2000
   -9.8776   -0.2139    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6351   -0.5867    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3830   -1.4561    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4738   -0.2910   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8660    0.4554   -1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2857    1.8535   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3820    1.8569   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9511    2.9127    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190    2.3313   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837    2.0854    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818    0.6944    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791    0.8453    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0642   -0.1982    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7391   -0.8139   -1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294   -0.9623   -1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -0.0368   -0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -0.5854   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -1.0706   -2.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068    0.5484   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    0.1050   -1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960   -0.9649   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400   -1.5024   -1.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189   -1.1934   -0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   -2.3713   -0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.1481    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747   -1.8880    1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -2.9405    2.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8710   -1.0603   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    0.2147    0.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240    0.9398    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788    2.1170   -0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7858    2.8806    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253    3.2860    1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1315    3.7265    1.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668    2.1014    2.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103    2.5586    3.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186    1.4138    2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    2.3714    1.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921   -1.0430   -1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3606   -0.2905   -2.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783   -0.4424   -1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559   -0.5453   -3.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -1.9944   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   -2.3784    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -3.2791   -1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -1.7490   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -1.9092    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -1.3512    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123    0.0721    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672    0.8737    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3972    0.4820    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2078    0.3959   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6600   -0.5037    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9500   -0.9879    2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8066   -2.4679    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3289   -1.4782    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112   -1.2942   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9385    0.5288   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4485   -0.0166   -2.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1262    2.5831   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7488    2.1392   -2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3842    3.7203   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630    3.2898    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7794    2.4526    1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938    3.4576   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825    2.0149   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    2.4163   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788    2.8770    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    1.7653    2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    1.1047    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947   -0.0550    2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1560   -1.0089    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -1.8529   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813   -0.2953   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -0.8391   -2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   -1.9974   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    0.9302   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -2.0399   -2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -0.2778   -3.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -1.3145   -3.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356    1.2825   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    1.1349   -2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    1.0311   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -0.1329   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -0.4093    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -0.5498    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201   -3.0912    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -0.9624    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446   -1.7300    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556   -2.6723    3.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9378   -1.2855   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5936    0.4071    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6845    2.3347   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7211    3.8158   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773    4.0529    1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7187    2.9293    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3808    1.3617    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    3.5523    3.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384    0.6310    2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586    2.4342    2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009   -2.0913   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607   -0.8916   -2.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    0.5888   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -1.5150   -3.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -2.8170    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -1.4831    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -3.1618    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -3.9363   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -2.9709   -2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -3.7384   -0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606   -2.6568   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -1.5497    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847   -3.0123    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616   -1.9747    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -1.3923    2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    1.9505    1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    0.7272    2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421    0.4525    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8272    0.6320    1.1445 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

C₄₁H₆₈O₁₀

Average Molecular Weight

720.9726

Monoisotopic Molecular Weight

720.481248396

IUPAC Name

2-[(6-{[1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]oxane-3,4,5-triol

Traditional Name

2-[(6-{[1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]oxane-3,4,5-triol

CAS Registry Number

111216-33-2

SMILES

CC(=C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC6OC(CO)C(OC7OCC(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C12

InChI Identifier

InChI=1S/C41H68O10/c1-21(2)22-11-14-38(5)17-18-40(7)23(29(22)38)9-10-27-39(6)15-13-28(37(3,4)26(39)12-16-41(27,40)8)50-36-33(47)31(45)34(25(19-42)49-36)51-35-32(46)30(44)24(43)20-48-35/h22-36,42-47H,1,9-20H2,2-8H3

InChI Key

VTDZILAWJJXPEL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0039242)
Cell membrane (HMDB: HMDB0039242)

Cellular substructure

Extracellular (HMDB: HMDB0039242)
Membrane (HMDB: HMDB0039242)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039242)

Source

Endogenous

Endogenous (HMDB: HMDB0039242)

Plant

Fabaceae (HMDB: HMDB0039242)

Animal

Animal (HMDB: HMDB0039242)

Exogenous

Food

Food (HMDB: HMDB0039242)

Pulse

Pulses (FooDB: FOOD00867)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039242)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039242)

Cellular process

Cell signaling (HMDB: HMDB0039242)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039242)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039242)

Nutrient

Nutrient (HMDB: HMDB0039242)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039242)

Emulsifier (HMDB: HMDB0039242)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	3.92	ALOGPS
logP	4.54	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.96	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	189.77 m³·mol⁻¹	ChemAxon
Polarizability	83 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	258.45	31661259
DarkChem	[M-H]-	248.835	31661259
DeepCCS	[M-2H]-	294.21	30932474
DeepCCS	[M+Na]+	268.603	30932474
AllCCS	[M+H]+	271.6	32859911
AllCCS	[M+H-H2O]+	271.3	32859911
AllCCS	[M+NH4]+	271.9	32859911
AllCCS	[M+Na]+	272.0	32859911
AllCCS	[M-H]-	221.4	32859911
AllCCS	[M+Na-2H]-	226.7	32859911
AllCCS	[M+HCOO]-	232.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lupeoside	CC(=C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC6OC(CO)C(OC7OCC(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C12	3232.5	Standard polar	33892256
Lupeoside	CC(=C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC6OC(CO)C(OC7OCC(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C12	4613.1	Standard non polar	33892256
Lupeoside	CC(=C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC6OC(CO)C(OC7OCC(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C12	5527.6	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 - Lupeoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupeoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeoside 10V, Positive-QTOF	splash10-0kki-0000960400-7d30075c11697fbd231f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeoside 20V, Positive-QTOF	splash10-056r-0201930000-958c7b6dfae7827e4b64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeoside 40V, Positive-QTOF	splash10-004j-1516910000-765aa6cb5cac894cdd1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeoside 10V, Negative-QTOF	splash10-016r-1330940800-82b041ce46e623f20805	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeoside 20V, Negative-QTOF	splash10-004i-1300920100-f5bd49881d2e2cb3519a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeoside 40V, Negative-QTOF	splash10-056r-3300900000-c73ad23a2544afbee53c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeoside 10V, Positive-QTOF	splash10-01b9-0317314900-6f626bfa9da2cc84cd39	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeoside 20V, Positive-QTOF	splash10-05ui-2930240100-5735fd625fc99e6fd1d9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeoside 40V, Positive-QTOF	splash10-07vj-3920100000-fcbf78f4dce47f7f5e3b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeoside 10V, Negative-QTOF	splash10-014i-0100010900-5727908215fe25acfd57	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeoside 20V, Negative-QTOF	splash10-05yi-9500031200-d42c62979438b160aec2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupeoside 40V, Negative-QTOF	splash10-0006-9300130000-374ad3b135167e29925d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB018780

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

131752586

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 Lupeoside (HMDB0039242)

MOL for HMDB0039242 (Lupeoside)

3D MOL for HMDB0039242 (Lupeoside)

3D SDF for HMDB0039242 (Lupeoside)

3D-SDF for HMDB0039242 (Lupeoside)

PDB for HMDB0039242 (Lupeoside)

3D PDB for HMDB0039242 (Lupeoside)

SMILES for HMDB0039242 (Lupeoside)

INCHI for HMDB0039242 (Lupeoside)

Structure for HMDB0039242 (Lupeoside)

3D Structure for HMDB0039242 (Lupeoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra