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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:01:12 UTC

Update Date

2022-03-07 02:56:59 UTC

HMDB ID

HMDB0041347

Secondary Accession Numbers

HMDB41347

Metabolite Identification

Common Name

Elatoside G

Description

Elatoside G belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Elatoside G.

Structure

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

  Mrv0541 05061312362D          

 47 52  0  0  0  0            999 V2000
    4.1994    2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    0.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -0.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -0.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201   -0.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -1.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -2.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270   -1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -3.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    3.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844    2.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550    3.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -0.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453    1.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    1.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890   -0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890   -1.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629    0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 47  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

HMDB0041347
     RDKit          3D
Elatoside G
103108  0  0  0  0  0  0  0  0999 V2000
   -7.5705    0.4066    2.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0861    0.0760    1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0715   -0.9441    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2158    1.3658    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7873    1.2464   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5341    0.3753   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119   -0.8811   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7971   -2.0319   -1.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4827   -0.7663   -2.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335    1.1323   -1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456    1.2290   -3.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109    0.5335   -2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -0.2245   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   -1.6770   -1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -0.2134    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.6806    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -1.1620    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -0.1178    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -0.5451    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -2.0672    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -0.0206    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975    0.7743    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -0.0250    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023    0.6659    0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096   -0.1043    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.3469   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1777   -0.5685    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0070    0.5875   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2456    0.6053   -0.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4107    1.6946   -0.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4164   -0.9475    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504   -1.2452    1.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    0.2526    2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890    1.3302    1.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    0.5831    1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074    0.1734    3.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381   -0.1236   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -1.3547   -1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    1.0759   -1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    1.0821   -1.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797   -0.0107   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -0.6028   -1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    0.0707   -1.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    0.3301   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    1.8577   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8615    0.2666    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613   -0.4474    1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0426   -0.5072    3.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6107   -1.9717    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4612   -0.5448   -2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8074   -1.8037    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0098   -2.1157    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3134    2.1951    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086    1.6902    1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
 36 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
 45 98  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 47102  1  0
 47103  1  0
M  END

  Mrv0541 05061312362D          

 47 52  0  0  0  0            999 V2000
    4.1994    2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    0.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -0.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -0.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201   -0.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -1.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -2.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270   -1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -3.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    3.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844    2.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550    3.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -0.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453    1.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    1.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890   -0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890   -1.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629    0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 47  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041347

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O11/c1-31(2)13-14-36(30(44)45)19(15-31)18-7-8-21-32(3)11-10-23(46-29-26(41)24(39)25(40)27(47-29)28(42)43)33(4,17-37)20(32)9-12-34(21,5)35(18,6)16-22(36)38/h7,19-27,29,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45)

> <INCHI_KEY>
UQWJOPVYLXZYCS-UHFFFAOYSA-N

> <FORMULA>
C36H56O11

> <MOLECULAR_WEIGHT>
664.8232

> <EXACT_MASS>
664.382262634

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
73.08766992083203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[8a-carboxy-8-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.6326901019999993

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.642562595533569

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4843086189635786

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785723760002405

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
169.19540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-carboxy-8-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041347
     RDKit          3D
Elatoside G
103108  0  0  0  0  0  0  0  0999 V2000
   -7.5705    0.4066    2.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0861    0.0760    1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0715   -0.9441    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2158    1.3658    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7873    1.2464   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5341    0.3753   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119   -0.8811   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7971   -2.0319   -1.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4827   -0.7663   -2.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335    1.1323   -1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456    1.2290   -3.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109    0.5335   -2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -0.2245   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   -1.6770   -1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -0.2134    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.6806    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -1.1620    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -0.1178    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -0.5451    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -2.0672    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -0.0206    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975    0.7743    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -0.0250    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023    0.6659    0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096   -0.1043    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.3469   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1777   -0.5685    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0070    0.5875   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2456    0.6053   -0.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4107    1.6946   -0.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4164   -0.9475    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504   -1.2452    1.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    0.2526    2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890    1.3302    1.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    0.5831    1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074    0.1734    3.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381   -0.1236   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -1.3547   -1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    1.0759   -1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    1.0821   -1.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797   -0.0107   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -0.6028   -1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    0.0707   -1.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    0.3301   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    1.8577   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8615    0.2666    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613   -0.4474    1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0426   -0.5072    3.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7029    0.6482    3.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2990    1.2542    2.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6107   -1.9717    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4206   -0.7051   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9859   -1.0297    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6646    2.1417    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2812    1.6488    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6371    2.2716   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6195    0.8096   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4612   -0.5448   -2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134    2.1935   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1864    2.0934   -3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987   -0.1046   -2.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    1.3650   -2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -2.0548   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842   -1.8473   -2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144   -2.3741   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468   -0.7207    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -1.1835    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445   -2.1673    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553    0.7444    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -2.5967   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -2.3959    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -2.3476    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    0.7052    2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969   -0.7906    2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543    1.7059    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    0.9959    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561   -1.0115    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094   -1.0957    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5749   -1.4387   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6426    2.0873   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8074   -1.8037    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0098   -2.1157    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1558    0.0901    3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3134    2.1951    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086    1.6902    1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397    0.9431    3.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192   -1.1291   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102   -2.1573   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.7991   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    1.1173   -2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    2.0286   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040    0.5501   -2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    1.0946   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -0.3213   -2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -1.6933   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    1.0227   -2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -0.5340   -2.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813    2.1154   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885    2.3727   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    2.2631    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    1.3298    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560   -0.0977    2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6086   -1.5449    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 37 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 15 46  1  0
 46 47  1  0
 47  2  1  0
 46  6  1  0
 44 13  1  0
 44 18  1  0
 41 19  1  0
 35 25  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  9 58  1  0
 10 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 14 63  1  0
 14 64  1  0
 14 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 25 78  1  0
 27 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
 36 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
 45 98  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 47102  1  0
 47103  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       7.839   3.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.839   2.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.504   1.492   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.838   0.722   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.838  -0.818   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.172   3.803   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.172   2.263   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.837   1.492   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.505   2.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.170   1.492   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.170  -0.048   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.505  -0.818   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.837  -1.587   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.837  -0.048   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.172  -0.818   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.504  -0.048   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.131  -1.454   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.171   1.492   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.164   0.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.164  -0.818   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.496  -0.048   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.831  -0.818   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.831  -2.358   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.166  -3.128   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.498  -2.358   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.833  -3.128   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.833  -4.668   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.505  -2.358   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.170  -3.128   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.164  -2.358   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.496  -3.128   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.508  -4.306   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.487  -4.306   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.961  -5.753   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.495   5.753   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.504   4.573   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.516   5.753   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.498  -0.818   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.833  -0.048   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.833   1.492   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.498   2.263   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.165   2.263   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.499  -0.048   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.165  -0.818   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.165  -2.358   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.499  -3.128   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.544   0.726   0.000  0.00  0.00           C+0
CONECT    1    2   36                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7   16                                             
CONECT    4    3    5   18                                                  
CONECT    5    4                                                            
CONECT    6    7   36                                                       
CONECT    7    3    6    8                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   14   28   47                                             
CONECT   13   14                                                            
CONECT   14    8   12   13   15                                             
CONECT   15   14   16                                                       
CONECT   16    3   15   17                                                  
CONECT   17   16                                                            
CONECT   18    4                                                            
CONECT   19   20                                                            
CONECT   20   11   19   21   30                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27   45                                                  
CONECT   27   26                                                            
CONECT   28   12   29                                                       
CONECT   29   28   30                                                       
CONECT   30   20   29   31                                                  
CONECT   31   23   30   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36    1    6   35   37                                             
CONECT   37   36                                                            
CONECT   38   25   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   44                                                            
CONECT   44   39   43   45                                                  
CONECT   45   26   44   46                                                  
CONECT   46   45                                                            
CONECT   47   12                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

COMPND    HMDB0041347
HETATM    1  C1  UNL     1      -7.570   0.407   2.928  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.086   0.076   1.506  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.072  -0.944   0.975  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.216   1.366   0.732  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.787   1.246  -0.689  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.534   0.375  -0.854  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.912  -0.881  -1.496  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.797  -2.032  -1.061  1.00  0.00           O  
HETATM    9  O2  UNL     1      -6.483  -0.766  -2.781  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.633   1.132  -1.793  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.346   1.229  -3.014  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.311   0.534  -2.042  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.677  -0.224  -0.900  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.580  -1.677  -1.351  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.469  -0.213   0.336  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.857  -0.681   1.440  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.449  -1.162   1.320  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.620  -0.118   0.546  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.822  -0.545   0.519  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.936  -2.067   0.609  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.566  -0.021   1.736  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.797   0.774   1.383  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.704  -0.025   0.474  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.902   0.666   0.352  1.00  0.00           O  
HETATM   25  C21 UNL     1       6.010  -0.104   0.791  1.00  0.00           C  
HETATM   26  O5  UNL     1       6.866  -0.347  -0.242  1.00  0.00           O  
HETATM   27  C22 UNL     1       8.178  -0.569   0.059  1.00  0.00           C  
HETATM   28  C23 UNL     1       9.007   0.588  -0.315  1.00  0.00           C  
HETATM   29  O6  UNL     1      10.246   0.605  -0.130  1.00  0.00           O  
HETATM   30  O7  UNL     1       8.411   1.695  -0.890  1.00  0.00           O  
HETATM   31  C24 UNL     1       8.416  -0.948   1.506  1.00  0.00           C  
HETATM   32  O8  UNL     1       9.750  -1.245   1.699  1.00  0.00           O  
HETATM   33  C25 UNL     1       7.989   0.253   2.321  1.00  0.00           C  
HETATM   34  O9  UNL     1       8.789   1.330   1.945  1.00  0.00           O  
HETATM   35  C26 UNL     1       6.568   0.583   1.986  1.00  0.00           C  
HETATM   36  O10 UNL     1       5.807   0.173   3.107  1.00  0.00           O  
HETATM   37  C27 UNL     1       2.938  -0.124  -0.842  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.440  -1.355  -1.543  1.00  0.00           C  
HETATM   39  C29 UNL     1       3.401   1.076  -1.685  1.00  0.00           C  
HETATM   40  O11 UNL     1       4.741   1.082  -1.944  1.00  0.00           O  
HETATM   41  C30 UNL     1       1.480  -0.011  -0.695  1.00  0.00           C  
HETATM   42  C31 UNL     1       0.782  -0.603  -1.894  1.00  0.00           C  
HETATM   43  C32 UNL     1      -0.543   0.071  -1.985  1.00  0.00           C  
HETATM   44  C33 UNL     1      -1.250   0.330  -0.698  1.00  0.00           C  
HETATM   45  C34 UNL     1      -1.465   1.858  -0.625  1.00  0.00           C  
HETATM   46  C35 UNL     1      -4.862   0.267   0.464  1.00  0.00           C  
HETATM   47  C36 UNL     1      -5.661  -0.447   1.520  1.00  0.00           C  
HETATM   48  H1  UNL     1      -8.043  -0.507   3.355  1.00  0.00           H  
HETATM   49  H2  UNL     1      -6.703   0.648   3.587  1.00  0.00           H  
HETATM   50  H3  UNL     1      -8.299   1.254   2.898  1.00  0.00           H  
HETATM   51  H4  UNL     1      -7.611  -1.972   1.002  1.00  0.00           H  
HETATM   52  H5  UNL     1      -8.421  -0.705  -0.056  1.00  0.00           H  
HETATM   53  H6  UNL     1      -8.986  -1.030   1.597  1.00  0.00           H  
HETATM   54  H7  UNL     1      -6.665   2.142   1.295  1.00  0.00           H  
HETATM   55  H8  UNL     1      -8.281   1.649   0.757  1.00  0.00           H  
HETATM   56  H9  UNL     1      -6.637   2.272  -1.086  1.00  0.00           H  
HETATM   57  H10 UNL     1      -7.620   0.810  -1.307  1.00  0.00           H  
HETATM   58  H11 UNL     1      -7.461  -0.545  -2.903  1.00  0.00           H  
HETATM   59  H12 UNL     1      -4.613   2.193  -1.417  1.00  0.00           H  
HETATM   60  H13 UNL     1      -5.186   2.093  -3.456  1.00  0.00           H  
HETATM   61  H14 UNL     1      -3.399  -0.105  -2.974  1.00  0.00           H  
HETATM   62  H15 UNL     1      -2.627   1.365  -2.390  1.00  0.00           H  
HETATM   63  H16 UNL     1      -1.571  -2.055  -1.450  1.00  0.00           H  
HETATM   64  H17 UNL     1      -3.084  -1.847  -2.330  1.00  0.00           H  
HETATM   65  H18 UNL     1      -3.114  -2.374  -0.651  1.00  0.00           H  
HETATM   66  H19 UNL     1      -3.347  -0.721   2.405  1.00  0.00           H  
HETATM   67  H20 UNL     1      -1.043  -1.184   2.355  1.00  0.00           H  
HETATM   68  H21 UNL     1      -1.344  -2.167   0.931  1.00  0.00           H  
HETATM   69  H22 UNL     1      -0.655   0.744   1.286  1.00  0.00           H  
HETATM   70  H23 UNL     1       0.343  -2.597  -0.126  1.00  0.00           H  
HETATM   71  H24 UNL     1       0.559  -2.396   1.615  1.00  0.00           H  
HETATM   72  H25 UNL     1       2.002  -2.348   0.610  1.00  0.00           H  
HETATM   73  H26 UNL     1       0.875   0.705   2.258  1.00  0.00           H  
HETATM   74  H27 UNL     1       1.797  -0.791   2.472  1.00  0.00           H  
HETATM   75  H28 UNL     1       2.554   1.706   0.869  1.00  0.00           H  
HETATM   76  H29 UNL     1       3.331   0.996   2.303  1.00  0.00           H  
HETATM   77  H30 UNL     1       3.956  -1.011   0.892  1.00  0.00           H  
HETATM   78  H31 UNL     1       5.609  -1.096   1.129  1.00  0.00           H  
HETATM   79  H32 UNL     1       8.575  -1.439  -0.540  1.00  0.00           H  
HETATM   80  H33 UNL     1       8.643   2.087  -1.780  1.00  0.00           H  
HETATM   81  H34 UNL     1       7.807  -1.804   1.790  1.00  0.00           H  
HETATM   82  H35 UNL     1      10.010  -2.116   1.359  1.00  0.00           H  
HETATM   83  H36 UNL     1       8.156   0.090   3.414  1.00  0.00           H  
HETATM   84  H37 UNL     1       8.313   2.195   1.989  1.00  0.00           H  
HETATM   85  H38 UNL     1       6.409   1.690   1.862  1.00  0.00           H  
HETATM   86  H39 UNL     1       5.640   0.943   3.682  1.00  0.00           H  
HETATM   87  H40 UNL     1       3.819  -1.129  -2.584  1.00  0.00           H  
HETATM   88  H41 UNL     1       2.710  -2.157  -1.670  1.00  0.00           H  
HETATM   89  H42 UNL     1       4.343  -1.799  -1.033  1.00  0.00           H  
HETATM   90  H43 UNL     1       2.861   1.117  -2.652  1.00  0.00           H  
HETATM   91  H44 UNL     1       3.150   2.029  -1.162  1.00  0.00           H  
HETATM   92  H45 UNL     1       5.004   0.550  -2.747  1.00  0.00           H  
HETATM   93  H46 UNL     1       1.224   1.095  -0.711  1.00  0.00           H  
HETATM   94  H47 UNL     1       1.423  -0.321  -2.782  1.00  0.00           H  
HETATM   95  H48 UNL     1       0.746  -1.693  -1.906  1.00  0.00           H  
HETATM   96  H49 UNL     1      -0.362   1.023  -2.577  1.00  0.00           H  
HETATM   97  H50 UNL     1      -1.146  -0.534  -2.728  1.00  0.00           H  
HETATM   98  H51 UNL     1      -2.481   2.115  -0.332  1.00  0.00           H  
HETATM   99  H52 UNL     1      -1.089   2.373  -1.528  1.00  0.00           H  
HETATM  100  H53 UNL     1      -0.809   2.263   0.205  1.00  0.00           H  
HETATM  101  H54 UNL     1      -4.763   1.330   0.845  1.00  0.00           H  
HETATM  102  H55 UNL     1      -5.256  -0.098   2.516  1.00  0.00           H  
HETATM  103  H56 UNL     1      -5.609  -1.545   1.447  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    4   47
CONECT    3   51   52   53
CONECT    4    5   54   55
CONECT    5    6   56   57
CONECT    6    7   10   46
CONECT    7    8    8    9
CONECT    9   58
CONECT   10   11   12   59
CONECT   11   60
CONECT   12   13   61   62
CONECT   13   14   15   44
CONECT   14   63   64   65
CONECT   15   16   16   46
CONECT   16   17   66
CONECT   17   18   67   68
CONECT   18   19   44   69
CONECT   19   20   21   41
CONECT   20   70   71   72
CONECT   21   22   73   74
CONECT   22   23   75   76
CONECT   23   24   37   77
CONECT   24   25
CONECT   25   26   35   78
CONECT   26   27
CONECT   27   28   31   79
CONECT   28   29   29   30
CONECT   30   80
CONECT   31   32   33   81
CONECT   32   82
CONECT   33   34   35   83
CONECT   34   84
CONECT   35   36   85
CONECT   36   86
CONECT   37   38   39   41
CONECT   38   87   88   89
CONECT   39   40   90   91
CONECT   40   92
CONECT   41   42   93
CONECT   42   43   94   95
CONECT   43   44   96   97
CONECT   44   45
CONECT   45   98   99  100
CONECT   46   47  101
CONECT   47  102  103
END

HMDB0041347
     RDKit          3D
Elatoside G
103108  0  0  0  0  0  0  0  0999 V2000
   -7.5705    0.4066    2.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0861    0.0760    1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0715   -0.9441    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2158    1.3658    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7873    1.2464   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5341    0.3753   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119   -0.8811   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7971   -2.0319   -1.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4827   -0.7663   -2.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335    1.1323   -1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456    1.2290   -3.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109    0.5335   -2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -0.2245   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   -1.6770   -1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -0.2134    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.6806    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -1.1620    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -0.1178    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -0.5451    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -2.0672    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -0.0206    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975    0.7743    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -0.0250    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023    0.6659    0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096   -0.1043    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.3469   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1777   -0.5685    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0070    0.5875   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2456    0.6053   -0.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4107    1.6946   -0.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4164   -0.9475    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504   -1.2452    1.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    0.2526    2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890    1.3302    1.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    0.5831    1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074    0.1734    3.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381   -0.1236   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -1.3547   -1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    1.0759   -1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    1.0821   -1.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797   -0.0107   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -0.6028   -1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    0.0707   -1.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    0.3301   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    1.8577   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8615    0.2666    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613   -0.4474    1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0426   -0.5072    3.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7029    0.6482    3.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2990    1.2542    2.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6107   -1.9717    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4206   -0.7051   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9859   -1.0297    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6646    2.1417    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2812    1.6488    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6371    2.2716   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6195    0.8096   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4612   -0.5448   -2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134    2.1935   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1864    2.0934   -3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987   -0.1046   -2.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    1.3650   -2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -2.0548   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842   -1.8473   -2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144   -2.3741   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468   -0.7207    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -1.1835    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445   -2.1673    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553    0.7444    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -2.5967   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -2.3959    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -2.3476    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    0.7052    2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969   -0.7906    2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543    1.7059    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    0.9959    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561   -1.0115    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094   -1.0957    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5749   -1.4387   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6426    2.0873   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8074   -1.8037    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0098   -2.1157    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1558    0.0901    3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3134    2.1951    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086    1.6902    1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397    0.9431    3.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192   -1.1291   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102   -2.1573   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.7991   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    1.1173   -2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    2.0286   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040    0.5501   -2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    1.0946   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -0.3213   -2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -1.6933   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    1.0227   -2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -0.5340   -2.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813    2.1154   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885    2.3727   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    2.2631    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    1.3298    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560   -0.0977    2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6086   -1.5449    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 37 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 15 46  1  0
 46 47  1  0
 47  2  1  0
 46  6  1  0
 44 13  1  0
 44 18  1  0
 41 19  1  0
 35 25  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  9 58  1  0
 10 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 14 63  1  0
 14 64  1  0
 14 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 25 78  1  0
 27 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
 36 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
 45 98  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 47102  1  0
 47103  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-{[8a-carboxy-8-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
Elatoside g	MeSH

Chemical Formula

C₃₆H₅₆O₁₁

Average Molecular Weight

664.8232

Monoisotopic Molecular Weight

664.382262634

IUPAC Name

6-{[8a-carboxy-8-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[8a-carboxy-8-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

171828-77-6

SMILES

CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C36H56O11/c1-31(2)13-14-36(30(44)45)19(15-31)18-7-8-21-32(3)11-10-23(46-29-26(41)24(39)25(40)27(47-29)28(42)43)33(4,17-37)20(32)9-12-34(21,5)35(18,6)16-22(36)38/h7,19-27,29,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45)

InChI Key

UQWJOPVYLXZYCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
3-hydroxysteroid
Saccharolipid
12-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Fatty acyl
Monosaccharide
Oxane
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Primary alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041347)

Source

Endogenous

Endogenous (HMDB: HMDB0041347)

Plant

Plant (HMDB: HMDB0041347)

Animal

Animal (HMDB: HMDB0041347)

Exogenous

Food

Food (HMDB: HMDB0041347)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0041347)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041347)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041347)

Lipid metabolism pathway (HMDB: HMDB0041347)

Cellular process

Cell signaling (HMDB: HMDB0041347)

Biochemical process

Lipid transport (HMDB: HMDB0041347)

Role

Biological role

Energy source (HMDB: HMDB0041347)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041347)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	247 - 249 °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	0.048 g/L	ALOGPS
logP	2.77	ALOGPS
logP	2.63	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	169.2 m³·mol⁻¹	ChemAxon
Polarizability	73.09 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]+	249.361	31661259
DarkChem	[M-H]-	239.549	31661259
DeepCCS	[M-2H]-	278.932	30932474
DeepCCS	[M+Na]+	253.19	30932474
AllCCS	[M+H]+	249.3	32859911
AllCCS	[M+H-H2O]+	248.7	32859911
AllCCS	[M+NH4]+	249.8	32859911
AllCCS	[M+Na]+	250.0	32859911
AllCCS	[M-H]-	229.5	32859911
AllCCS	[M+Na-2H]-	233.6	32859911
AllCCS	[M+HCOO]-	238.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Elatoside G	CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	3513.4	Standard polar	33892256
Elatoside G	CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	4646.2	Standard non polar	33892256
Elatoside G	CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	5416.6	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 - Elatoside G GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elatoside G GC-MS (TMS_2_18) - 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 - Elatoside G 10V, Positive-QTOF	splash10-0fft-0000709000-3aa5a0628e4528a4d1c3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elatoside G 20V, Positive-QTOF	splash10-00di-0000902000-32dae08207b5fea8638a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elatoside G 40V, Positive-QTOF	splash10-00di-1111901000-b10c6ac07c330ff8c81c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elatoside G 10V, Negative-QTOF	splash10-02t9-0000319000-41469dbb50c2d812cb3d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elatoside G 20V, Negative-QTOF	splash10-0gbi-0100926000-76bdd662651ac3917e45	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elatoside G 40V, Negative-QTOF	splash10-052o-2000900000-0bcfb12ae40d1e09573e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elatoside G 10V, Positive-QTOF	splash10-014i-0000609000-3d604f0ade361edd659f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elatoside G 20V, Positive-QTOF	splash10-0uxr-0409602000-3bc7f805c5988f35bc43	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elatoside G 40V, Positive-QTOF	splash10-0wnj-1912522000-a344d3d942f05c33b5e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elatoside G 10V, Negative-QTOF	splash10-03di-0000009000-6a4a8c80e97043198108	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elatoside G 20V, Negative-QTOF	splash10-0wmi-1000039000-c949ecfef1d631adcdf8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elatoside G 40V, Negative-QTOF	splash10-0udi-4200259000-31e8177d45dd836efec8	2021-09-22	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

FDB021270

KNApSAcK ID

C00058464

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

85149756

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 Elatoside G (HMDB0041347)

MOL for HMDB0041347 (Elatoside G)

3D MOL for HMDB0041347 (Elatoside G)

3D SDF for HMDB0041347 (Elatoside G)

3D-SDF for HMDB0041347 (Elatoside G)

PDB for HMDB0041347 (Elatoside G)

3D PDB for HMDB0041347 (Elatoside G)

SMILES for HMDB0041347 (Elatoside G)

INCHI for HMDB0041347 (Elatoside G)

Structure for HMDB0041347 (Elatoside G)

3D Structure for HMDB0041347 (Elatoside G)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra