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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 05:57:04 UTC

Update Date

2021-09-23 05:57:04 UTC

HMDB ID

HMDB0302040

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Basilimoside

Description

Basilimoside belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Basilimoside 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 02241212172D          

 46 50  0  0  0  0            999 V2000
   -3.4179   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -3.3589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4179   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -2.5339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9889   -2.1214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9889   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -2.5339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2745   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -2.1214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5600   -1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2246   -1.0415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2246   -2.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -2.9464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -1.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -2.9464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -0.2569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2866   -0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075    0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -1.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045   -0.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496   -1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -1.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2757   -3.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9902   -4.1839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9902   -5.0089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2757   -5.4215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5613   -5.0089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5613   -4.1839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8468   -3.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468   -5.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7047   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7047   -5.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2757   -6.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4191   -4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
  3 41  1  1  0  0  0
  6 18  1  1  0  0  0
  7 19  1  6  0  0  0
 10 20  1  1  0  0  0
 13 21  1  6  0  0  0
 14 22  1  1  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 23 33  1  6  0  0  0
 15 34  1  6  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 43  1  1  0  0  0
 38 37  1  0  0  0  0
 37 44  1  6  0  0  0
 38 39  1  0  0  0  0
 38 45  1  1  0  0  0
 39 40  1  0  0  0  0
 39 42  1  6  0  0  0
 40 41  1  1  0  0  0
 43 46  1  0  0  0  0
M  END

HMDB0302040
     RDKit          3D
Basilimoside
102106  0  0  0  0  0  0  0  0999 V2000
   -8.3084   -0.4744   -2.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1899    0.7323   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9713    0.2920   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7408   -0.5195    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069   -0.6748   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635   -1.5059   -0.4736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5890   -2.5552   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -0.5560   -0.6365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6017    0.5342    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    0.6713    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    0.1247    0.0936 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0248   -0.3161    0.5881 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6829    0.7374    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    0.3636    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -0.4057    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -0.6845    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858   -0.2614    0.0116 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3700   -0.7414    0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    0.3300    0.1745 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1313    0.1503   -0.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    1.3004   -0.9771 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6027    1.3873   -2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3851    2.5316   -2.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8999    1.2182    0.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9026    2.1528    0.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1076    1.3548    1.4457 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9315    1.2747    2.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210    0.2959    1.4697 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1567    0.6322    2.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600   -0.7824   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020   -0.4526   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -0.9893   -0.3819 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4812   -2.4882   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205   -0.6560   -0.6540 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1198   -1.7860   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -1.5608   -1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -1.1277   -0.3679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0227   -2.1974    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0854    1.4242    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0866    2.5177    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4662    2.0306    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9289    0.9548    2.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7069   -0.2884   -3.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9623   -1.4013   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3702   -0.6389   -2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4320    1.4571   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8252   -0.4062    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6303   -1.0068    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6472   -2.7504   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -0.1334   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267    1.4862   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919    0.2930    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 86  1  6
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 35 88  1  0
 36 89  1  0
 36 90  1  0
 38 91  1  0
 38 92  1  0
 38 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
M  END


  Mrv0541 02241212172D          

 46 50  0  0  0  0            999 V2000
   -3.4179   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9889   -2.1214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9889   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5600   -1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2246   -1.0415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2246   -2.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -2.9464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -1.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -2.9464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -0.2569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2866   -0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075    0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -1.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045   -0.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496   -1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -1.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2757   -3.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9902   -4.1839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9902   -5.0089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2757   -5.4215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5613   -5.0089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5613   -4.1839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8468   -3.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468   -5.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7047   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7047   -5.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2757   -6.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4191   -4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
  3 41  1  1  0  0  0
  6 18  1  1  0  0  0
  7 19  1  6  0  0  0
 10 20  1  1  0  0  0
 13 21  1  6  0  0  0
 14 22  1  1  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 23 33  1  6  0  0  0
 15 34  1  6  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 43  1  1  0  0  0
 38 37  1  0  0  0  0
 37 44  1  6  0  0  0
 38 39  1  0  0  0  0
 38 45  1  1  0  0  0
 39 40  1  0  0  0  0
 39 42  1  6  0  0  0
 40 41  1  1  0  0  0
 43 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302040

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O6/c1-8-22(34(3,4)5)10-9-21(2)26-13-14-27-25-12-11-23-19-24(15-17-35(23,6)28(25)16-18-36(26,27)7)41-33-32(40)31(39)30(38)29(20-37)42-33/h9-11,21-22,24-33,37-40H,8,12-20H2,1-7H3/b10-9+/t21-,22?,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,35+,36-/m1/s1

> <INCHI_KEY>
FNGFDRHLEQKDDQ-CMFUQAQTSA-N

> <FORMULA>
C36H60O6

> <MOLECULAR_WEIGHT>
588.858

> <EXACT_MASS>
588.438989652

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
71.3522628241654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E)-5-ethyl-6,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
6.011766609666665

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200090025428626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210561282115878

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083542853919

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
167.77110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E)-5-ethyl-6,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302040
     RDKit          3D
Basilimoside
102106  0  0  0  0  0  0  0  0999 V2000
   -8.3084   -0.4744   -2.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1899    0.7323   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9713    0.2920   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7408   -0.5195    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069   -0.6748   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635   -1.5059   -0.4736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5890   -2.5552   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -0.5560   -0.6365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6017    0.5342    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    0.6713    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    0.1247    0.0936 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0248   -0.3161    0.5881 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6829    0.7374    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    0.3636    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -0.4057    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -0.6845    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858   -0.2614    0.0116 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3700   -0.7414    0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    0.3300    0.1745 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1313    0.1503   -0.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    1.3004   -0.9771 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6027    1.3873   -2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3851    2.5316   -2.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8999    1.2182    0.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9026    2.1528    0.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1076    1.3548    1.4457 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9315    1.2747    2.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210    0.2959    1.4697 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1567    0.6322    2.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600   -0.7824   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020   -0.4526   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -0.9893   -0.3819 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4812   -2.4882   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205   -0.6560   -0.6540 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1198   -1.7860   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -1.5608   -1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -1.1277   -0.3679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0227   -2.1974    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0854    1.4242    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0866    2.5177    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4662    2.0306    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9289    0.9548    2.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7069   -0.2884   -3.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9623   -1.4013   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3702   -0.6389   -2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1543    1.2795   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4320    1.4571   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8252   -0.4062    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6303   -1.0068    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903   -0.2049   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721   -1.9326    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770   -2.1583   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -3.5302   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6472   -2.7504   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -0.1334   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267    1.4862   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919    0.2930    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    1.7512    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188    0.1703    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246    0.8196   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -1.2332    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580    0.7358    2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    1.7533    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    0.8023    2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -0.0837    2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -1.7428    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779    0.8397   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7632    1.3078    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2786    2.2131   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2693    0.5050   -2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8218    1.4470   -3.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    3.3265   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3417    0.1840    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7030    1.7366   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167    2.3439    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9846    0.3117    2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4452   -0.7104    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8055   -0.2121    2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   -1.8538   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -0.2300   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080    0.6510   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -0.8839   -2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281   -2.6918   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -2.9090   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -2.9655    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    0.2358   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -2.7789   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164   -1.8297   -2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -2.5387   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252   -0.8706   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177   -2.8185    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794   -2.8953    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462   -1.8198    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2939    2.2438    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5544    2.8249    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5469    3.4567    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7912    2.5647    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4508    2.7239   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1476    1.1987    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3889   -0.0423    2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8665    0.9522    2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4983    1.6701    3.0609 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
  3 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 37  8  1  0
 37 11  1  0
 34 12  1  0
 32 15  1  0
 28 19  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  6 51  1  1
  7 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  6
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  6
 12 61  1  1
 13 62  1  0
 13 63  1  0
 14 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  6
 19 68  1  6
 21 69  1  1
 22 70  1  0
 22 71  1  0
 23 72  1  0
 24 73  1  1
 25 74  1  0
 26 75  1  6
 27 76  1  0
 28 77  1  1
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  6
 35 87  1  0
 35 88  1  0
 36 89  1  0
 36 90  1  0
 38 91  1  0
 38 92  1  0
 38 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.380  -3.960   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.714  -4.730   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.714  -6.270   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.380  -7.040   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.046  -6.270   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.046  -4.730   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.713  -3.960   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.713  -7.040   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.379  -6.270   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.379  -4.730   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.379  -1.650   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.713  -2.420   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.045  -3.960   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.045  -2.420   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.419  -1.944   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.419  -4.436   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.324  -3.190   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.046  -3.190   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      -3.713  -5.500   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      -2.379  -3.190   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      -1.045  -5.500   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      -1.045  -0.880   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.895  -0.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.402  -0.159   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.432  -1.304   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.938  -0.984   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.414   0.481   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.921   0.801   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.969  -2.128   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.493  -3.593   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.475  -1.808   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.999  -3.273   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.135   0.665   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       1.959  -1.944   0.000  0.00  0.00           H+0
HETATM   35  O   UNK     0     -11.715  -7.040   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -13.048  -7.810   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.048  -9.350   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.715 -10.120   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.381  -9.350   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.381  -7.810   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.047  -7.040   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.047 -10.120   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -14.382  -7.040   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -14.382 -10.120   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -11.715 -11.660   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -15.716  -7.810   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   18                                             
CONECT    7    6   10   12   19                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   20                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   16   14   21                                             
CONECT   14   11   13   15   22                                             
CONECT   15   14   17   23   34                                             
CONECT   16   13   17                                                       
CONECT   17   15   16                                                       
CONECT   18    6                                                            
CONECT   19    7                                                            
CONECT   20   10                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   23                                                            
CONECT   34   15                                                            
CONECT   35   36   40                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41    3   40                                                       
CONECT   42   39                                                            
CONECT   43   36   46                                                       
CONECT   44   37                                                            
CONECT   45   38                                                            
CONECT   46   43                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0302040
HETATM    1  C1  UNL     1      -8.308  -0.474  -2.291  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.190   0.732  -1.408  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.971   0.292  -0.000  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.741  -0.520   0.198  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.807  -0.675  -0.699  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.564  -1.506  -0.474  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.589  -2.555  -1.582  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.414  -0.556  -0.636  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.602   0.534   0.426  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.239   0.671   1.112  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.325   0.125   0.094  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.025  -0.316   0.588  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.683   0.737   1.415  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.107   0.364   1.627  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.820  -0.406   0.837  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.228  -0.684   1.185  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.086  -0.261   0.012  1.00  0.00           C  
HETATM   18  O1  UNL     1       6.370  -0.741   0.165  1.00  0.00           O  
HETATM   19  C18 UNL     1       7.270   0.330   0.175  1.00  0.00           C  
HETATM   20  O2  UNL     1       8.131   0.150  -0.913  1.00  0.00           O  
HETATM   21  C19 UNL     1       8.918   1.300  -0.977  1.00  0.00           C  
HETATM   22  C20 UNL     1       9.603   1.387  -2.319  1.00  0.00           C  
HETATM   23  O3  UNL     1      10.385   2.532  -2.381  1.00  0.00           O  
HETATM   24  C21 UNL     1       9.900   1.218   0.168  1.00  0.00           C  
HETATM   25  O4  UNL     1      10.903   2.153   0.073  1.00  0.00           O  
HETATM   26  C22 UNL     1       9.108   1.355   1.446  1.00  0.00           C  
HETATM   27  O5  UNL     1       9.932   1.275   2.561  1.00  0.00           O  
HETATM   28  C23 UNL     1       8.021   0.296   1.470  1.00  0.00           C  
HETATM   29  O6  UNL     1       7.157   0.632   2.504  1.00  0.00           O  
HETATM   30  C24 UNL     1       4.560  -0.782  -1.308  1.00  0.00           C  
HETATM   31  C25 UNL     1       3.102  -0.453  -1.537  1.00  0.00           C  
HETATM   32  C26 UNL     1       2.244  -0.989  -0.382  1.00  0.00           C  
HETATM   33  C27 UNL     1       2.481  -2.488  -0.382  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.821  -0.656  -0.654  1.00  0.00           C  
HETATM   35  C29 UNL     1       0.120  -1.786  -1.384  1.00  0.00           C  
HETATM   36  C30 UNL     1      -1.327  -1.561  -1.615  1.00  0.00           C  
HETATM   37  C31 UNL     1      -2.070  -1.128  -0.368  1.00  0.00           C  
HETATM   38  C32 UNL     1      -2.023  -2.197   0.662  1.00  0.00           C  
HETATM   39  C33 UNL     1      -8.085   1.424   0.996  1.00  0.00           C  
HETATM   40  C34 UNL     1      -7.087   2.518   0.745  1.00  0.00           C  
HETATM   41  C35 UNL     1      -9.466   2.031   0.862  1.00  0.00           C  
HETATM   42  C36 UNL     1      -7.929   0.955   2.412  1.00  0.00           C  
HETATM   43  H1  UNL     1      -7.707  -0.288  -3.216  1.00  0.00           H  
HETATM   44  H2  UNL     1      -7.962  -1.401  -1.774  1.00  0.00           H  
HETATM   45  H3  UNL     1      -9.370  -0.639  -2.565  1.00  0.00           H  
HETATM   46  H4  UNL     1      -9.154   1.280  -1.435  1.00  0.00           H  
HETATM   47  H5  UNL     1      -7.432   1.457  -1.769  1.00  0.00           H  
HETATM   48  H6  UNL     1      -8.825  -0.406   0.249  1.00  0.00           H  
HETATM   49  H7  UNL     1      -6.630  -1.007   1.159  1.00  0.00           H  
HETATM   50  H8  UNL     1      -5.890  -0.205  -1.652  1.00  0.00           H  
HETATM   51  H9  UNL     1      -4.672  -1.933   0.524  1.00  0.00           H  
HETATM   52  H10 UNL     1      -4.077  -2.158  -2.482  1.00  0.00           H  
HETATM   53  H11 UNL     1      -4.203  -3.530  -1.247  1.00  0.00           H  
HETATM   54  H12 UNL     1      -5.647  -2.750  -1.915  1.00  0.00           H  
HETATM   55  H13 UNL     1      -3.467  -0.133  -1.655  1.00  0.00           H  
HETATM   56  H14 UNL     1      -3.827   1.486  -0.122  1.00  0.00           H  
HETATM   57  H15 UNL     1      -4.392   0.293   1.136  1.00  0.00           H  
HETATM   58  H16 UNL     1      -2.061   1.751   1.272  1.00  0.00           H  
HETATM   59  H17 UNL     1      -2.219   0.170   2.089  1.00  0.00           H  
HETATM   60  H18 UNL     1      -1.225   0.820  -0.748  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.055  -1.233   1.214  1.00  0.00           H  
HETATM   62  H20 UNL     1       0.158   0.736   2.415  1.00  0.00           H  
HETATM   63  H21 UNL     1       0.588   1.753   0.968  1.00  0.00           H  
HETATM   64  H22 UNL     1       2.553   0.802   2.550  1.00  0.00           H  
HETATM   65  H23 UNL     1       4.548  -0.084   2.059  1.00  0.00           H  
HETATM   66  H24 UNL     1       4.402  -1.743   1.466  1.00  0.00           H  
HETATM   67  H25 UNL     1       5.078   0.840  -0.059  1.00  0.00           H  
HETATM   68  H26 UNL     1       6.763   1.308   0.065  1.00  0.00           H  
HETATM   69  H27 UNL     1       8.279   2.213  -0.858  1.00  0.00           H  
HETATM   70  H28 UNL     1      10.269   0.505  -2.434  1.00  0.00           H  
HETATM   71  H29 UNL     1       8.822   1.447  -3.093  1.00  0.00           H  
HETATM   72  H30 UNL     1       9.870   3.327  -2.070  1.00  0.00           H  
HETATM   73  H31 UNL     1      10.342   0.184   0.119  1.00  0.00           H  
HETATM   74  H32 UNL     1      11.703   1.737  -0.338  1.00  0.00           H  
HETATM   75  H33 UNL     1       8.617   2.344   1.463  1.00  0.00           H  
HETATM   76  H34 UNL     1       9.985   0.312   2.800  1.00  0.00           H  
HETATM   77  H35 UNL     1       8.445  -0.710   1.670  1.00  0.00           H  
HETATM   78  H36 UNL     1       6.806  -0.212   2.880  1.00  0.00           H  
HETATM   79  H37 UNL     1       4.793  -1.854  -1.475  1.00  0.00           H  
HETATM   80  H38 UNL     1       5.126  -0.230  -2.101  1.00  0.00           H  
HETATM   81  H39 UNL     1       3.008   0.651  -1.514  1.00  0.00           H  
HETATM   82  H40 UNL     1       2.812  -0.884  -2.494  1.00  0.00           H  
HETATM   83  H41 UNL     1       3.528  -2.692  -0.114  1.00  0.00           H  
HETATM   84  H42 UNL     1       2.316  -2.909  -1.387  1.00  0.00           H  
HETATM   85  H43 UNL     1       1.858  -2.966   0.408  1.00  0.00           H  
HETATM   86  H44 UNL     1       0.745   0.236  -1.328  1.00  0.00           H  
HETATM   87  H45 UNL     1       0.333  -2.779  -0.933  1.00  0.00           H  
HETATM   88  H46 UNL     1       0.616  -1.830  -2.399  1.00  0.00           H  
HETATM   89  H47 UNL     1      -1.777  -2.539  -1.914  1.00  0.00           H  
HETATM   90  H48 UNL     1      -1.525  -0.871  -2.464  1.00  0.00           H  
HETATM   91  H49 UNL     1      -1.118  -2.819   0.498  1.00  0.00           H  
HETATM   92  H50 UNL     1      -2.879  -2.895   0.650  1.00  0.00           H  
HETATM   93  H51 UNL     1      -1.946  -1.820   1.702  1.00  0.00           H  
HETATM   94  H52 UNL     1      -6.294   2.244   0.036  1.00  0.00           H  
HETATM   95  H53 UNL     1      -6.554   2.825   1.693  1.00  0.00           H  
HETATM   96  H54 UNL     1      -7.547   3.457   0.363  1.00  0.00           H  
HETATM   97  H55 UNL     1      -9.791   2.565   1.775  1.00  0.00           H  
HETATM   98  H56 UNL     1      -9.451   2.724  -0.024  1.00  0.00           H  
HETATM   99  H57 UNL     1     -10.148   1.199   0.576  1.00  0.00           H  
HETATM  100  H58 UNL     1      -8.389  -0.042   2.503  1.00  0.00           H  
HETATM  101  H59 UNL     1      -6.866   0.952   2.730  1.00  0.00           H  
HETATM  102  H60 UNL     1      -8.498   1.670   3.061  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   39   48
CONECT    4    5    5   49
CONECT    5    6   50
CONECT    6    7    8   51
CONECT    7   52   53   54
CONECT    8    9   37   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   37   60
CONECT   12   13   34   61
CONECT   13   14   62   63
CONECT   14   15   15   64
CONECT   15   16   32
CONECT   16   17   65   66
CONECT   17   18   30   67
CONECT   18   19
CONECT   19   20   28   68
CONECT   20   21
CONECT   21   22   24   69
CONECT   22   23   70   71
CONECT   23   72
CONECT   24   25   26   73
CONECT   25   74
CONECT   26   27   28   75
CONECT   27   76
CONECT   28   29   77
CONECT   29   78
CONECT   30   31   79   80
CONECT   31   32   81   82
CONECT   32   33   34
CONECT   33   83   84   85
CONECT   34   35   86
CONECT   35   36   87   88
CONECT   36   37   89   90
CONECT   37   38
CONECT   38   91   92   93
CONECT   39   40   41   42
CONECT   40   94   95   96
CONECT   41   97   98   99
CONECT   42  100  101  102
END

HMDB0302040
     RDKit          3D
Basilimoside
102106  0  0  0  0  0  0  0  0999 V2000
   -8.3084   -0.4744   -2.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1899    0.7323   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9713    0.2920   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7408   -0.5195    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069   -0.6748   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635   -1.5059   -0.4736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5890   -2.5552   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -0.5560   -0.6365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6017    0.5342    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    0.6713    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    0.1247    0.0936 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0248   -0.3161    0.5881 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6829    0.7374    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    0.3636    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -0.4057    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -0.6845    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858   -0.2614    0.0116 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3700   -0.7414    0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    0.3300    0.1745 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1313    0.1503   -0.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    1.3004   -0.9771 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6027    1.3873   -2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3851    2.5316   -2.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8999    1.2182    0.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9026    2.1528    0.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1076    1.3548    1.4457 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9315    1.2747    2.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210    0.2959    1.4697 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1567    0.6322    2.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600   -0.7824   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020   -0.4526   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -0.9893   -0.3819 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4812   -2.4882   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205   -0.6560   -0.6540 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1198   -1.7860   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -1.5608   -1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -1.1277   -0.3679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0227   -2.1974    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0854    1.4242    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0866    2.5177    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4662    2.0306    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9289    0.9548    2.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7069   -0.2884   -3.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9623   -1.4013   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3702   -0.6389   -2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1543    1.2795   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4320    1.4571   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8252   -0.4062    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6303   -1.0068    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903   -0.2049   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721   -1.9326    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770   -2.1583   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -3.5302   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6472   -2.7504   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -0.1334   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267    1.4862   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919    0.2930    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    1.7512    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188    0.1703    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246    0.8196   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -1.2332    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580    0.7358    2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    1.7533    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    0.8023    2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -0.0837    2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -1.7428    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779    0.8397   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7632    1.3078    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2786    2.2131   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2693    0.5050   -2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8218    1.4470   -3.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    3.3265   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3417    0.1840    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7030    1.7366   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167    2.3439    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9846    0.3117    2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4452   -0.7104    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8055   -0.2121    2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   -1.8538   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -0.2300   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080    0.6510   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -0.8839   -2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281   -2.6918   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -2.9090   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -2.9655    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    0.2358   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -2.7789   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164   -1.8297   -2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -2.5387   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252   -0.8706   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177   -2.8185    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794   -2.8953    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462   -1.8198    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2939    2.2438    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5544    2.8249    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5469    3.4567    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7912    2.5647    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4508    2.7239   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1476    1.1987    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3889   -0.0423    2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8665    0.9522    2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4983    1.6701    3.0609 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
  3 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 37  8  1  0
 37 11  1  0
 34 12  1  0
 32 15  1  0
 28 19  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  6 51  1  1
  7 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  6
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  6
 12 61  1  1
 13 62  1  0
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 14 64  1  0
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 17 67  1  6
 19 68  1  6
 21 69  1  1
 22 70  1  0
 22 71  1  0
 23 72  1  0
 24 73  1  1
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 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  6
 35 87  1  0
 35 88  1  0
 36 89  1  0
 36 90  1  0
 38 91  1  0
 38 92  1  0
 38 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₆₀O₆

Average Molecular Weight

588.858

Monoisotopic Molecular Weight

588.438989652

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E)-5-ethyl-6,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)C

InChI Identifier

InChI=1S/C36H60O6/c1-8-22(34(3,4)5)10-9-21(2)26-13-14-27-25-12-11-23-19-24(15-17-35(23,6)28(25)16-18-36(26,27)7)41-33-32(40)31(39)30(38)29(20-37)42-33/h9-11,21-22,24-33,37-40H,8,12-20H2,1-7H3/b10-9+/t21-,22?,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,35+,36-/m1/s1

InChI Key

FNGFDRHLEQKDDQ-CMFUQAQTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Triterpenoid
Stigmastane-skeleton
Steroidal glycoside
Delta-5-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Sweet basil (FooDB: FOOD00119)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.74	ALOGPS
logP	6.01	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	167.77 m³·mol⁻¹	ChemAxon
Polarizability	71.35 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	244.19	32859911
AllCCS	[M+H-H2O]+	243.275	32859911
AllCCS	[M+Na]+	245.241	32859911
AllCCS	[M+NH4]+	245.011	32859911
AllCCS	[M-H]-	219.121	32859911
AllCCS	[M+Na-2H]-	223.42	32859911
AllCCS	[M+HCOO]-	228.267	32859911
DeepCCS	[M-2H]-	271.453	30932474
DeepCCS	[M+Na]+	245.133	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basilimoside 10V, Positive-QTOF	splash10-05dr-0301950000-4e3e2dca89bad5dfb73f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basilimoside 20V, Positive-QTOF	splash10-0bvi-1814900000-4ba39e3fa99d806f32b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basilimoside 40V, Positive-QTOF	splash10-0cfr-2925300000-8b416c40ac8c52d33253	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basilimoside 10V, Negative-QTOF	splash10-002r-1200890000-79da4578acea1a532a5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basilimoside 20V, Negative-QTOF	splash10-004i-1100910000-d6a06f6ad7b2068d5236	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basilimoside 40V, Negative-QTOF	splash10-056r-4001900000-9fa4d829181b1b9e5e2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basilimoside 10V, Positive-QTOF	splash10-000i-1000290000-361d74f32841ac0e8548	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basilimoside 20V, Positive-QTOF	splash10-0a4i-9022100000-a74db3015a77b4b3c2e5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basilimoside 40V, Positive-QTOF	splash10-0a4i-9101510000-716bef85cf1a8b37b6c8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basilimoside 10V, Negative-QTOF	splash10-000i-0000090000-0de2bf7cff272a17c6b5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basilimoside 20V, Negative-QTOF	splash10-000i-5000390000-aa54102fc4fa9c7a6b5a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Basilimoside 40V, Negative-QTOF	splash10-0a4i-9000630000-9b614bf67dd943ce2180	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001785

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16655785

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

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MarkerDB ID

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Good Scents ID

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References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Basilimoside (HMDB0302040)

MOL for HMDB0302040 (Basilimoside)

3D MOL for HMDB0302040 (Basilimoside)

3D SDF for HMDB0302040 (Basilimoside)

3D-SDF for HMDB0302040 (Basilimoside)

PDB for HMDB0302040 (Basilimoside)

3D PDB for HMDB0302040 (Basilimoside)

SMILES for HMDB0302040 (Basilimoside)

INCHI for HMDB0302040 (Basilimoside)

Structure for HMDB0302040 (Basilimoside)

3D Structure for HMDB0302040 (Basilimoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra