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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:01 UTC

Update Date

2022-03-07 02:52:37 UTC

HMDB ID

HMDB0030623

Secondary Accession Numbers

HMDB30623

Metabolite Identification

Common Name

Bipindogulomethyloside

Description

Bipindogulomethyloside belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Bipindogulomethyloside 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 05061305232D          

 39 44  0  0  0  0            999 V2000
    5.8429   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354   -0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672   -0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    0.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    0.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 14  1  1  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 17 15  1  0  0  0  0
 18  5  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  2  1  0  0  0  0
 26  7  1  0  0  0  0
 26 21  1  0  0  0  0
 27  3  1  0  0  0  0
 27 12  1  0  0  0  0
 27 17  1  0  0  0  0
 28  8  1  0  0  0  0
 28 11  1  0  0  0  0
 28 26  1  0  0  0  0
 29  9  1  0  0  0  0
 29 18  1  0  0  0  0
 29 27  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  2  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37 13  1  0  0  0  0
 37 20  1  0  0  0  0
 38 14  1  0  0  0  0
 38 25  1  0  0  0  0
 39 16  1  0  0  0  0
 39 25  1  0  0  0  0
M  END

HMDB0030623
     RDKit          3D
Bipindogulomethyloside
 83 88  0  0  0  0  0  0  0  0999 V2000
   -7.4344   -2.2095    1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9271   -1.1964    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717   -1.4078    0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9068   -0.3561   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    0.1863    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    0.0235    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -0.8270    1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -0.9698    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    0.3932    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    0.8073    2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    0.3777    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -0.2018    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    0.7828    2.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -1.2689    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -0.9892   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774   -2.2901   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    0.1003   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745   -0.1707    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051   -1.2227    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3708   -0.9332    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2684   -1.6959    1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    0.4107    0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908    0.9425    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.6247   -1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    0.8454   -2.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -0.4589   -1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248   -1.2935   -2.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -0.3027   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    0.5281   -2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483    0.9454   -1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    1.3327   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    2.6256    0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    1.3779    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175    0.6702   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4795    0.0977   -1.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7542    1.2741    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0354    2.2530    0.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1884    0.1837    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5235    0.3014    1.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9518   -2.0760    2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5405   -2.1026    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2491   -3.2179    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5072   -1.3585   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180   -0.7995   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119   -0.5120   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -1.8814    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -0.4820    2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7037   -1.1934   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -0.1211    2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    1.3118    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.4487    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956    1.4455    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -0.6857    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    1.6911    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767   -1.4062    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427   -2.2752    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578   -3.1128   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625   -2.2068   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099   -2.7234   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    0.9535    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620   -2.1917    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0551    1.7461    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4924    1.4179   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -0.1210   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    1.5905   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    1.7175   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.9639   -3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950   -1.8341   -2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -1.3570   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -0.1191   -2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    1.3867   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942    0.1748   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    1.8621   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436    2.9666    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    1.9670   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957    1.9676    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772    1.4793   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8849   -0.6036   -2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6826    1.1980    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
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 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  4 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  2  1  0
 33  6  1  0
 31  9  1  0
 28 11  1  0
 26 15  1  0
 23 18  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
 10 50  1  0
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 12 54  1  0
 13 55  1  0
 14 56  1  0
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 33 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 38 82  1  0
 39 83  1  0
M  END


  Mrv0541 05061305232D          

 39 44  0  0  0  0            999 V2000
    5.8429   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354   -0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672   -0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    0.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    0.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 14  1  1  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 17 15  1  0  0  0  0
 18  5  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  2  1  0  0  0  0
 26  7  1  0  0  0  0
 26 21  1  0  0  0  0
 27  3  1  0  0  0  0
 27 12  1  0  0  0  0
 27 17  1  0  0  0  0
 28  8  1  0  0  0  0
 28 11  1  0  0  0  0
 28 26  1  0  0  0  0
 29  9  1  0  0  0  0
 29 18  1  0  0  0  0
 29 27  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  2  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37 13  1  0  0  0  0
 37 20  1  0  0  0  0
 38 14  1  0  0  0  0
 38 25  1  0  0  0  0
 39 16  1  0  0  0  0
 39 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030623

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3

> <INCHI_KEY>
WRORFDCUNLGVJF-UHFFFAOYSA-N

> <FORMULA>
C29H44O10

> <MOLECULAR_WEIGHT>
552.6537

> <EXACT_MASS>
552.293447628

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
59.641339550234285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{7,11,17-trihydroxy-2,15-dimethyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-0.19742966000000112

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.214602034524571

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.181446935738382

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846334677435422

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
137.5872

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{7,11,17-trihydroxy-2,15-dimethyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030623
     RDKit          3D
Bipindogulomethyloside
 83 88  0  0  0  0  0  0  0  0999 V2000
   -7.4344   -2.2095    1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9271   -1.1964    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717   -1.4078    0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9068   -0.3561   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    0.1863    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    0.0235    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -0.8270    1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -0.9698    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    0.3932    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    0.8073    2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    0.3777    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -0.2018    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    0.7828    2.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -1.2689    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -0.9892   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774   -2.2901   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    0.1003   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745   -0.1707    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051   -1.2227    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3708   -0.9332    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2684   -1.6959    1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    0.4107    0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908    0.9425    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.6247   -1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    0.8454   -2.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -0.4589   -1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248   -1.2935   -2.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -0.3027   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    0.5281   -2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483    0.9454   -1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    1.3327   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    2.6256    0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    1.3779    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175    0.6702   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4795    0.0977   -1.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7542    1.2741    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0354    2.2530    0.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1884    0.1837    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5235    0.3014    1.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9518   -2.0760    2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5405   -2.1026    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2491   -3.2179    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5072   -1.3585   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180   -0.7995   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119   -0.5120   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -1.8814    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -0.4820    2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -1.7388    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -1.1934   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -0.1211    2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    1.3118    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.4487    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956    1.4455    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -0.6857    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    1.6911    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767   -1.4062    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427   -2.2752    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578   -3.1128   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625   -2.2068   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099   -2.7234   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    0.9535    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620   -2.1917    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0551    1.7461    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4924    1.4179   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -0.1210   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    1.5905   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    1.7175   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.9639   -3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950   -1.8341   -2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -1.3570   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -0.1191   -2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    1.3867   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942    0.1748   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    1.8621   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436    2.9666    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    1.9670   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957    1.9676    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772    1.4793   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8849   -0.6036   -2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6036    1.7644   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5187    1.8083    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5562    0.2192    2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6826    1.1980    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  4 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  2  1  0
 33  6  1  0
 31  9  1  0
 28 11  1  0
 26 15  1  0
 23 18  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 19 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 38 82  1  0
 39 83  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.907  -1.866   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.897   1.123   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.200   0.373   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.929   1.665   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.950   5.198   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.180   4.152   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.184  -0.886   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.151   0.643   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.430  -0.418   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.612   0.593   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.459  -1.751   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.946  -0.147   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.469   1.301   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.476   2.479   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.961   2.208   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.373  -0.325   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.509  -3.290   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.939  -1.324   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.985   1.572   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.000   3.927   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.466   5.469   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.764   4.702   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.675  -0.806   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.437   0.759   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4    7   16                                                       
CONECT    5    8   18                                                       
CONECT    6    9   17                                                       
CONECT    7    4   26                                                       
CONECT    8    5   28                                                       
CONECT    9    6   29                                                       
CONECT   10   15   20                                                       
CONECT   11   16   28                                                       
CONECT   12   19   27                                                       
CONECT   13   15   37                                                       
CONECT   14    1   22   38                                                  
CONECT   15   10   13   17                                                  
CONECT   16    4   11   39                                                  
CONECT   17    6   15   27                                                  
CONECT   18    5   21   29                                                  
CONECT   19   12   21   30                                                  
CONECT   20   10   31   37                                                  
CONECT   21   18   19   26                                                  
CONECT   22   14   23   32                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25   34                                                  
CONECT   25   24   38   39                                                  
CONECT   26    2    7   21   28                                             
CONECT   27    3   12   17   29                                             
CONECT   28    8   11   26   35                                             
CONECT   29    9   18   27   36                                             
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   28                                                            
CONECT   36   29                                                            
CONECT   37   13   20                                                       
CONECT   38   14   25                                                       
CONECT   39   16   25                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

COMPND    HMDB0030623
HETATM    1  C1  UNL     1      -7.434  -2.209   1.525  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.927  -1.196   0.516  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.572  -1.408   0.351  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.907  -0.356  -0.246  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.005   0.186   0.676  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.685   0.024   0.280  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.892  -0.827   1.228  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.491  -0.970   0.617  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.172   0.393   0.773  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.025   0.807   2.195  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.611   0.378   0.307  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.558  -0.202   1.308  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.278   0.783   2.013  1.00  0.00           O  
HETATM   14  C11 UNL     1       3.451  -1.269   0.780  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.057  -0.989  -0.568  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.577  -2.290  -1.110  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.036   0.100  -0.461  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.374  -0.171   0.017  1.00  0.00           C  
HETATM   19  C16 UNL     1       7.005  -1.223   0.461  1.00  0.00           C  
HETATM   20  C17 UNL     1       8.371  -0.933   0.815  1.00  0.00           C  
HETATM   21  O4  UNL     1       9.268  -1.696   1.272  1.00  0.00           O  
HETATM   22  O5  UNL     1       8.574   0.411   0.560  1.00  0.00           O  
HETATM   23  C18 UNL     1       7.391   0.942   0.069  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.118   0.625  -1.905  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.612   0.845  -2.120  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.062  -0.459  -1.568  1.00  0.00           C  
HETATM   27  O6  UNL     1       2.925  -1.293  -2.698  1.00  0.00           O  
HETATM   28  C22 UNL     1       1.664  -0.303  -1.014  1.00  0.00           C  
HETATM   29  C23 UNL     1       0.898   0.528  -2.013  1.00  0.00           C  
HETATM   30  C24 UNL     1      -0.448   0.945  -1.584  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.580   1.333  -0.139  1.00  0.00           C  
HETATM   32  O7  UNL     1      -0.088   2.626   0.037  1.00  0.00           O  
HETATM   33  C26 UNL     1      -2.064   1.378   0.174  1.00  0.00           C  
HETATM   34  C27 UNL     1      -5.817   0.670  -0.846  1.00  0.00           C  
HETATM   35  O8  UNL     1      -6.480   0.098  -1.922  1.00  0.00           O  
HETATM   36  C28 UNL     1      -6.754   1.274   0.163  1.00  0.00           C  
HETATM   37  O9  UNL     1      -6.035   2.253   0.881  1.00  0.00           O  
HETATM   38  C29 UNL     1      -7.188   0.184   1.115  1.00  0.00           C  
HETATM   39  O10 UNL     1      -8.523   0.301   1.424  1.00  0.00           O  
HETATM   40  H1  UNL     1      -6.952  -2.076   2.510  1.00  0.00           H  
HETATM   41  H2  UNL     1      -8.541  -2.103   1.567  1.00  0.00           H  
HETATM   42  H3  UNL     1      -7.249  -3.218   1.088  1.00  0.00           H  
HETATM   43  H4  UNL     1      -7.507  -1.359  -0.410  1.00  0.00           H  
HETATM   44  H5  UNL     1      -4.318  -0.800  -1.099  1.00  0.00           H  
HETATM   45  H6  UNL     1      -2.712  -0.512  -0.695  1.00  0.00           H  
HETATM   46  H7  UNL     1      -2.284  -1.881   1.260  1.00  0.00           H  
HETATM   47  H8  UNL     1      -1.873  -0.482   2.258  1.00  0.00           H  
HETATM   48  H9  UNL     1       0.103  -1.739   1.108  1.00  0.00           H  
HETATM   49  H10 UNL     1      -0.704  -1.193  -0.470  1.00  0.00           H  
HETATM   50  H11 UNL     1       0.047  -0.121   2.839  1.00  0.00           H  
HETATM   51  H12 UNL     1      -0.928   1.312   2.436  1.00  0.00           H  
HETATM   52  H13 UNL     1       0.824   1.449   2.589  1.00  0.00           H  
HETATM   53  H14 UNL     1       1.896   1.445   0.147  1.00  0.00           H  
HETATM   54  H15 UNL     1       1.915  -0.686   2.104  1.00  0.00           H  
HETATM   55  H16 UNL     1       3.053   1.691   1.757  1.00  0.00           H  
HETATM   56  H17 UNL     1       4.277  -1.406   1.512  1.00  0.00           H  
HETATM   57  H18 UNL     1       2.943  -2.275   0.735  1.00  0.00           H  
HETATM   58  H19 UNL     1       4.558  -3.113  -0.335  1.00  0.00           H  
HETATM   59  H20 UNL     1       5.562  -2.207  -1.612  1.00  0.00           H  
HETATM   60  H21 UNL     1       3.910  -2.723  -1.915  1.00  0.00           H  
HETATM   61  H22 UNL     1       4.630   0.953   0.116  1.00  0.00           H  
HETATM   62  H23 UNL     1       6.562  -2.192   0.555  1.00  0.00           H  
HETATM   63  H24 UNL     1       7.055   1.746   0.760  1.00  0.00           H  
HETATM   64  H25 UNL     1       7.492   1.418  -0.931  1.00  0.00           H  
HETATM   65  H26 UNL     1       5.524  -0.121  -2.588  1.00  0.00           H  
HETATM   66  H27 UNL     1       5.654   1.591  -1.893  1.00  0.00           H  
HETATM   67  H28 UNL     1       3.344   1.718  -1.508  1.00  0.00           H  
HETATM   68  H29 UNL     1       3.438   0.964  -3.198  1.00  0.00           H  
HETATM   69  H30 UNL     1       2.095  -1.834  -2.653  1.00  0.00           H  
HETATM   70  H31 UNL     1       1.260  -1.357  -0.962  1.00  0.00           H  
HETATM   71  H32 UNL     1       0.795  -0.119  -2.934  1.00  0.00           H  
HETATM   72  H33 UNL     1       1.507   1.387  -2.330  1.00  0.00           H  
HETATM   73  H34 UNL     1      -1.194   0.175  -1.901  1.00  0.00           H  
HETATM   74  H35 UNL     1      -0.734   1.862  -2.181  1.00  0.00           H  
HETATM   75  H36 UNL     1      -0.344   2.967   0.946  1.00  0.00           H  
HETATM   76  H37 UNL     1      -2.521   1.967  -0.676  1.00  0.00           H  
HETATM   77  H38 UNL     1      -2.296   1.968   1.077  1.00  0.00           H  
HETATM   78  H39 UNL     1      -5.177   1.479  -1.261  1.00  0.00           H  
HETATM   79  H40 UNL     1      -5.885  -0.604  -2.294  1.00  0.00           H  
HETATM   80  H41 UNL     1      -7.604   1.764  -0.341  1.00  0.00           H  
HETATM   81  H42 UNL     1      -5.519   1.808   1.605  1.00  0.00           H  
HETATM   82  H43 UNL     1      -6.556   0.219   2.043  1.00  0.00           H  
HETATM   83  H44 UNL     1      -8.683   1.198   1.812  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   38   43
CONECT    3    4
CONECT    4    5   34   44
CONECT    5    6
CONECT    6    7   33   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   11   31
CONECT   10   50   51   52
CONECT   11   12   28   53
CONECT   12   13   14   54
CONECT   13   55
CONECT   14   15   56   57
CONECT   15   16   17   26
CONECT   16   58   59   60
CONECT   17   18   24   61
CONECT   18   19   19   23
CONECT   19   20   62
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   63   64
CONECT   24   25   65   66
CONECT   25   26   67   68
CONECT   26   27   28
CONECT   27   69
CONECT   28   29   70
CONECT   29   30   71   72
CONECT   30   31   73   74
CONECT   31   32   33
CONECT   32   75
CONECT   33   76   77
CONECT   34   35   36   78
CONECT   35   79
CONECT   36   37   38   80
CONECT   37   81
CONECT   38   39   82
CONECT   39   83
END

HMDB0030623
     RDKit          3D
Bipindogulomethyloside
 83 88  0  0  0  0  0  0  0  0999 V2000
   -7.4344   -2.2095    1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9271   -1.1964    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717   -1.4078    0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9068   -0.3561   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    0.1863    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    0.0235    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -0.8270    1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -0.9698    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    0.3932    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    0.8073    2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    0.3777    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -0.2018    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    0.7828    2.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -1.2689    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -0.9892   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774   -2.2901   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    0.1003   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745   -0.1707    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051   -1.2227    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3708   -0.9332    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2684   -1.6959    1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    0.4107    0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908    0.9425    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.6247   -1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    0.8454   -2.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -0.4589   -1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248   -1.2935   -2.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -0.3027   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    0.5281   -2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483    0.9454   -1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    1.3327   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    2.6256    0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    1.3779    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175    0.6702   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4795    0.0977   -1.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7542    1.2741    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0354    2.2530    0.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1884    0.1837    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5235    0.3014    1.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9518   -2.0760    2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5405   -2.1026    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2491   -3.2179    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5072   -1.3585   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180   -0.7995   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119   -0.5120   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -1.8814    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -0.4820    2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -1.7388    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -1.1934   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -0.1211    2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    1.3118    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.4487    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956    1.4455    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -0.6857    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    1.6911    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767   -1.4062    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427   -2.2752    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578   -3.1128   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625   -2.2068   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099   -2.7234   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    0.9535    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620   -2.1917    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0551    1.7461    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4924    1.4179   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -0.1210   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    1.5905   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    1.7175   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.9639   -3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950   -1.8341   -2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -1.3570   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -0.1191   -2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    1.3867   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942    0.1748   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    1.8621   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436    2.9666    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    1.9670   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957    1.9676    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772    1.4793   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8849   -0.6036   -2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6036    1.7644   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5187    1.8083    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5562    0.2192    2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6826    1.1980    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  4 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  2  1  0
 33  6  1  0
 31  9  1  0
 28 11  1  0
 26 15  1  0
 23 18  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 19 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 38 82  1  0
 39 83  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₄O₁₀

Average Molecular Weight

552.6537

Monoisotopic Molecular Weight

552.293447628

IUPAC Name

4-{7,11,17-trihydroxy-2,15-dimethyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

Traditional Name

4-{7,11,17-trihydroxy-2,15-dimethyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one

CAS Registry Number

53152-43-5

SMILES

CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3

InChI Key

WRORFDCUNLGVJF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030623)

Biofluid or Excreta

Urine (HMDB: HMDB0030623)

Tissue substructure

Hepatic tissue (HMDB: HMDB0030623)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030623)

Source

Endogenous

Endogenous (HMDB: HMDB0030623)

Animal

Animal (HMDB: HMDB0030623)

Exogenous

Food

Food (HMDB: HMDB0030623)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030623)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030623)

Cellular process

Cell signaling (HMDB: HMDB0030623)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030623)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030623)

Molecular messenger

Signaling molecule (HMDB: HMDB0030623)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030623)

Emulsifier (HMDB: HMDB0030623)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	150 - 153 °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	0.69 g/L	ALOGPS
logP	-0.42	ALOGPS
logP	-0.2	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	137.59 m³·mol⁻¹	ChemAxon
Polarizability	59.64 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	222.793	31661259
DarkChem	[M-H]-	211.936	31661259
DeepCCS	[M+H]+	222.141	30932474
DeepCCS	[M-H]-	219.746	30932474
DeepCCS	[M-2H]-	252.629	30932474
DeepCCS	[M+Na]+	228.054	30932474
AllCCS	[M+H]+	230.0	32859911
AllCCS	[M+H-H2O]+	228.9	32859911
AllCCS	[M+NH4]+	231.1	32859911
AllCCS	[M+Na]+	231.4	32859911
AllCCS	[M-H]-	219.9	32859911
AllCCS	[M+Na-2H]-	222.3	32859911
AllCCS	[M+HCOO]-	225.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bipindogulomethyloside	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O	3614.3	Standard polar	33892256
Bipindogulomethyloside	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O	4063.1	Standard non polar	33892256
Bipindogulomethyloside	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O	5034.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bipindogulomethyloside,1TMS,isomer #1	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O	4716.6	Semi standard non polar	33892256
Bipindogulomethyloside,1TMS,isomer #2	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O	4775.2	Semi standard non polar	33892256
Bipindogulomethyloside,1TMS,isomer #3	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O	4748.7	Semi standard non polar	33892256
Bipindogulomethyloside,1TMS,isomer #4	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O	4748.3	Semi standard non polar	33892256
Bipindogulomethyloside,1TMS,isomer #5	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O	4774.3	Semi standard non polar	33892256
Bipindogulomethyloside,1TMS,isomer #6	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C	4780.2	Semi standard non polar	33892256
Bipindogulomethyloside,2TMS,isomer #1	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O	4689.5	Semi standard non polar	33892256
Bipindogulomethyloside,2TMS,isomer #10	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O	4668.7	Semi standard non polar	33892256
Bipindogulomethyloside,2TMS,isomer #11	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O	4689.1	Semi standard non polar	33892256
Bipindogulomethyloside,2TMS,isomer #12	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C	4707.0	Semi standard non polar	33892256
Bipindogulomethyloside,2TMS,isomer #13	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4730.1	Semi standard non polar	33892256
Bipindogulomethyloside,2TMS,isomer #14	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4730.3	Semi standard non polar	33892256
Bipindogulomethyloside,2TMS,isomer #15	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4744.7	Semi standard non polar	33892256
Bipindogulomethyloside,2TMS,isomer #2	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O	4636.9	Semi standard non polar	33892256
Bipindogulomethyloside,2TMS,isomer #3	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O	4621.6	Semi standard non polar	33892256
Bipindogulomethyloside,2TMS,isomer #4	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O	4637.7	Semi standard non polar	33892256
Bipindogulomethyloside,2TMS,isomer #5	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C	4667.2	Semi standard non polar	33892256
Bipindogulomethyloside,2TMS,isomer #6	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O	4694.8	Semi standard non polar	33892256
Bipindogulomethyloside,2TMS,isomer #7	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O	4696.4	Semi standard non polar	33892256
Bipindogulomethyloside,2TMS,isomer #8	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O	4714.0	Semi standard non polar	33892256
Bipindogulomethyloside,2TMS,isomer #9	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C	4735.4	Semi standard non polar	33892256
Bipindogulomethyloside,3TMS,isomer #1	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O	4535.9	Semi standard non polar	33892256
Bipindogulomethyloside,3TMS,isomer #10	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4541.1	Semi standard non polar	33892256
Bipindogulomethyloside,3TMS,isomer #11	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O	4504.6	Semi standard non polar	33892256
Bipindogulomethyloside,3TMS,isomer #12	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O	4529.7	Semi standard non polar	33892256
Bipindogulomethyloside,3TMS,isomer #13	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C	4563.9	Semi standard non polar	33892256
Bipindogulomethyloside,3TMS,isomer #14	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4599.2	Semi standard non polar	33892256
Bipindogulomethyloside,3TMS,isomer #15	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4592.4	Semi standard non polar	33892256
Bipindogulomethyloside,3TMS,isomer #16	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4605.0	Semi standard non polar	33892256
Bipindogulomethyloside,3TMS,isomer #17	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4577.0	Semi standard non polar	33892256
Bipindogulomethyloside,3TMS,isomer #18	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4574.4	Semi standard non polar	33892256
Bipindogulomethyloside,3TMS,isomer #19	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4583.6	Semi standard non polar	33892256
Bipindogulomethyloside,3TMS,isomer #2	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O	4518.3	Semi standard non polar	33892256
Bipindogulomethyloside,3TMS,isomer #20	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4679.6	Semi standard non polar	33892256
Bipindogulomethyloside,3TMS,isomer #3	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O	4536.8	Semi standard non polar	33892256
Bipindogulomethyloside,3TMS,isomer #4	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C	4573.7	Semi standard non polar	33892256
Bipindogulomethyloside,3TMS,isomer #5	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O	4459.9	Semi standard non polar	33892256
Bipindogulomethyloside,3TMS,isomer #6	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O	4477.9	Semi standard non polar	33892256
Bipindogulomethyloside,3TMS,isomer #7	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C	4514.3	Semi standard non polar	33892256
Bipindogulomethyloside,3TMS,isomer #8	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4530.1	Semi standard non polar	33892256
Bipindogulomethyloside,3TMS,isomer #9	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4530.2	Semi standard non polar	33892256
Bipindogulomethyloside,4TMS,isomer #1	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O	4322.2	Semi standard non polar	33892256
Bipindogulomethyloside,4TMS,isomer #10	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4426.4	Semi standard non polar	33892256
Bipindogulomethyloside,4TMS,isomer #11	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4373.3	Semi standard non polar	33892256
Bipindogulomethyloside,4TMS,isomer #12	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4372.1	Semi standard non polar	33892256
Bipindogulomethyloside,4TMS,isomer #13	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4384.8	Semi standard non polar	33892256
Bipindogulomethyloside,4TMS,isomer #14	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4498.9	Semi standard non polar	33892256
Bipindogulomethyloside,4TMS,isomer #15	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4479.7	Semi standard non polar	33892256
Bipindogulomethyloside,4TMS,isomer #2	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O	4328.1	Semi standard non polar	33892256
Bipindogulomethyloside,4TMS,isomer #3	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C	4386.8	Semi standard non polar	33892256
Bipindogulomethyloside,4TMS,isomer #4	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4378.1	Semi standard non polar	33892256
Bipindogulomethyloside,4TMS,isomer #5	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4375.8	Semi standard non polar	33892256
Bipindogulomethyloside,4TMS,isomer #6	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4388.8	Semi standard non polar	33892256
Bipindogulomethyloside,4TMS,isomer #7	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4329.7	Semi standard non polar	33892256
Bipindogulomethyloside,4TMS,isomer #8	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4331.9	Semi standard non polar	33892256
Bipindogulomethyloside,4TMS,isomer #9	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4342.4	Semi standard non polar	33892256
Bipindogulomethyloside,1TBDMS,isomer #1	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O	4936.8	Semi standard non polar	33892256
Bipindogulomethyloside,1TBDMS,isomer #2	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O	4978.2	Semi standard non polar	33892256
Bipindogulomethyloside,1TBDMS,isomer #3	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O	4950.9	Semi standard non polar	33892256
Bipindogulomethyloside,1TBDMS,isomer #4	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4971.5	Semi standard non polar	33892256
Bipindogulomethyloside,1TBDMS,isomer #5	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4998.0	Semi standard non polar	33892256
Bipindogulomethyloside,1TBDMS,isomer #6	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5003.1	Semi standard non polar	33892256
Bipindogulomethyloside,2TBDMS,isomer #1	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O	5118.4	Semi standard non polar	33892256
Bipindogulomethyloside,2TBDMS,isomer #10	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5097.6	Semi standard non polar	33892256
Bipindogulomethyloside,2TBDMS,isomer #11	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5117.7	Semi standard non polar	33892256
Bipindogulomethyloside,2TBDMS,isomer #12	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5140.0	Semi standard non polar	33892256
Bipindogulomethyloside,2TBDMS,isomer #13	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5179.4	Semi standard non polar	33892256
Bipindogulomethyloside,2TBDMS,isomer #14	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5176.1	Semi standard non polar	33892256
Bipindogulomethyloside,2TBDMS,isomer #15	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5190.6	Semi standard non polar	33892256
Bipindogulomethyloside,2TBDMS,isomer #2	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O	5069.9	Semi standard non polar	33892256
Bipindogulomethyloside,2TBDMS,isomer #3	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5056.1	Semi standard non polar	33892256
Bipindogulomethyloside,2TBDMS,isomer #4	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5078.6	Semi standard non polar	33892256
Bipindogulomethyloside,2TBDMS,isomer #5	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5101.3	Semi standard non polar	33892256
Bipindogulomethyloside,2TBDMS,isomer #6	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O	5113.8	Semi standard non polar	33892256
Bipindogulomethyloside,2TBDMS,isomer #7	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5120.7	Semi standard non polar	33892256
Bipindogulomethyloside,2TBDMS,isomer #8	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5141.6	Semi standard non polar	33892256
Bipindogulomethyloside,2TBDMS,isomer #9	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5162.1	Semi standard non polar	33892256
Bipindogulomethyloside,3TBDMS,isomer #1	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O	5175.6	Semi standard non polar	33892256
Bipindogulomethyloside,3TBDMS,isomer #10	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5171.5	Semi standard non polar	33892256
Bipindogulomethyloside,3TBDMS,isomer #11	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5144.1	Semi standard non polar	33892256
Bipindogulomethyloside,3TBDMS,isomer #12	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5167.3	Semi standard non polar	33892256
Bipindogulomethyloside,3TBDMS,isomer #13	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5202.8	Semi standard non polar	33892256
Bipindogulomethyloside,3TBDMS,isomer #14	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5213.7	Semi standard non polar	33892256
Bipindogulomethyloside,3TBDMS,isomer #15	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5210.5	Semi standard non polar	33892256
Bipindogulomethyloside,3TBDMS,isomer #16	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5230.4	Semi standard non polar	33892256
Bipindogulomethyloside,3TBDMS,isomer #17	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5212.2	Semi standard non polar	33892256
Bipindogulomethyloside,3TBDMS,isomer #18	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5206.0	Semi standard non polar	33892256
Bipindogulomethyloside,3TBDMS,isomer #19	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5225.7	Semi standard non polar	33892256
Bipindogulomethyloside,3TBDMS,isomer #2	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5146.3	Semi standard non polar	33892256
Bipindogulomethyloside,3TBDMS,isomer #20	CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5320.7	Semi standard non polar	33892256
Bipindogulomethyloside,3TBDMS,isomer #3	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5168.8	Semi standard non polar	33892256
Bipindogulomethyloside,3TBDMS,isomer #4	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5210.6	Semi standard non polar	33892256
Bipindogulomethyloside,3TBDMS,isomer #5	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5101.3	Semi standard non polar	33892256
Bipindogulomethyloside,3TBDMS,isomer #6	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5121.7	Semi standard non polar	33892256
Bipindogulomethyloside,3TBDMS,isomer #7	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5160.5	Semi standard non polar	33892256
Bipindogulomethyloside,3TBDMS,isomer #8	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5154.4	Semi standard non polar	33892256
Bipindogulomethyloside,3TBDMS,isomer #9	CC1OC(OC2CCC3(C)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5154.7	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 - Bipindogulomethyloside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ds-1659080000-11a99f7ff729e908fe27	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (2 TMS) - 70eV, Positive	splash10-0089-5221239000-46c0379a2326ffcf71b0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS ("Bipindogulomethyloside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bipindogulomethyloside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	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 - Bipindogulomethyloside 10V, Positive-QTOF	splash10-00kr-0007490000-c6791edfecb4db81d98a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bipindogulomethyloside 20V, Positive-QTOF	splash10-000i-0109110000-c2dd4bd899561f8830b2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bipindogulomethyloside 40V, Positive-QTOF	splash10-000i-1309000000-31219b7c7311d253f803	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bipindogulomethyloside 10V, Positive-QTOF	splash10-00kr-0007490000-c6791edfecb4db81d98a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bipindogulomethyloside 20V, Positive-QTOF	splash10-000i-0109110000-c2dd4bd899561f8830b2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bipindogulomethyloside 40V, Positive-QTOF	splash10-000i-1309000000-31219b7c7311d253f803	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bipindogulomethyloside 10V, Negative-QTOF	splash10-0zgr-1004390000-2daafdc43d0ee806f3d5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bipindogulomethyloside 20V, Negative-QTOF	splash10-052r-1109430000-a3d8e9a507cfeb2f2efd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bipindogulomethyloside 40V, Negative-QTOF	splash10-0bvi-2009200000-114799cc3fc7fb11caa8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bipindogulomethyloside 10V, Negative-QTOF	splash10-0zgr-1004390000-2daafdc43d0ee806f3d5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bipindogulomethyloside 20V, Negative-QTOF	splash10-052r-1109430000-a3d8e9a507cfeb2f2efd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bipindogulomethyloside 40V, Negative-QTOF	splash10-0bvi-2009200000-114799cc3fc7fb11caa8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bipindogulomethyloside 10V, Negative-QTOF	splash10-0udi-0000190000-d116e26b2314ec0763f5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bipindogulomethyloside 20V, Negative-QTOF	splash10-0pb9-7104980000-bd96139110c08a726181	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bipindogulomethyloside 40V, Negative-QTOF	splash10-0a4i-7106910000-88bd15f946837c43b402	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bipindogulomethyloside 10V, Positive-QTOF	splash10-0f79-0002090000-68bb482d34d2eaa9480e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bipindogulomethyloside 20V, Positive-QTOF	splash10-0fki-0109330000-e2e5563fa23897c2102f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bipindogulomethyloside 40V, Positive-QTOF	splash10-001c-7906610000-703814290b470cd33813	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB002521

KNApSAcK ID

Not Available

Chemspider ID

2966131

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3735942

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 Bipindogulomethyloside (HMDB0030623)

MOL for HMDB0030623 (Bipindogulomethyloside)

3D MOL for HMDB0030623 (Bipindogulomethyloside)

3D SDF for HMDB0030623 (Bipindogulomethyloside)

3D-SDF for HMDB0030623 (Bipindogulomethyloside)

PDB for HMDB0030623 (Bipindogulomethyloside)

3D PDB for HMDB0030623 (Bipindogulomethyloside)

SMILES for HMDB0030623 (Bipindogulomethyloside)

INCHI for HMDB0030623 (Bipindogulomethyloside)

Structure for HMDB0030623 (Bipindogulomethyloside)

3D Structure for HMDB0030623 (Bipindogulomethyloside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra