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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:46:55 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041131

Secondary Accession Numbers

HMDB41131

Metabolite Identification

Common Name

Prosapogenin

Description

Prosapogenin belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Prosapogenin.

Structure

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


  Mrv0541 05061312242D          

 47 52  0  0  0  0            999 V2000
    4.1989    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554   -0.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -0.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982   -0.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554    0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5165   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9451   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0505   -3.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    3.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    2.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    3.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735    1.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 44  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 14 15  2  0  0  0  0
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 21 22  1  0  0  0  0
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 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 34  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0041131
     RDKit          3D
Prosapogenin
101106  0  0  0  0  0  0  0  0999 V2000
   -5.5871   -2.3389   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4381   -1.2821   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6560   -1.9703    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
 41 91  1  0
 42 92  1  0
 42 93  1  0
 43 94  1  0
 43 95  1  0
 45 96  1  0
 45 97  1  0
 45 98  1  0
 46 99  1  0
 47100  1  0
 47101  1  0
M  END


  Mrv0541 05061312242D          

 47 52  0  0  0  0            999 V2000
    4.1989    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554   -0.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -0.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982   -0.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554    0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315   -1.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -2.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451   -0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600    0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    1.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885   -0.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885   -1.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -3.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    3.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    2.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    3.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735    1.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 44  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 36  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  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 39  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 34  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 30 46  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041131

> <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)(C=O)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O11/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/h7,17,19-27,29,38-41H,8-16H2,1-6H3,(H,42,43)(H,44,45)

> <INCHI_KEY>
PIGTXFOGKFOFTO-UHFFFAOYSA-N

> <FORMULA>
C36H54O11

> <MOLECULAR_WEIGHT>
662.8074

> <EXACT_MASS>
662.36661257

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
72.1027386541833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(8a-carboxy-4-formyl-8-hydroxy-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>
3.35

> <JCHEM_LOGP>
2.946537605333333

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.63743418022555

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.415620270058328

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0579671638946273

> <JCHEM_POLAR_SURFACE_AREA>
191.04999999999998

> <JCHEM_REFRACTIVITY>
168.21250000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-carboxy-4-formyl-8-hydroxy-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

$$$$

HMDB0041131
     RDKit          3D
Prosapogenin
101106  0  0  0  0  0  0  0  0999 V2000
   -5.5871   -2.3389   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4381   -1.2821   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6560   -1.9703    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9966   -0.4025   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739    0.4499   -1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174    1.3280   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5937    2.1225   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0105    2.1539    1.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2635    2.8691   -0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099    2.3412   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235    2.9530   -2.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019    1.7818   -1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    0.6917   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -0.5064   -1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605    0.2063    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361   -0.6717    1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -1.1160    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    0.1458    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.2371    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   -0.9515    2.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -1.1668    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -1.6118    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -0.5462    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782   -0.4874   -0.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788   -0.8475   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775    0.2732   -0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5852    0.0552   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269    1.2786   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0696    2.2805   -0.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6259    1.3567   -2.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4177   -1.0761   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5078   -1.2644   -1.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5915   -2.3247   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6559   -2.8811    0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.0429   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196   -3.1592   -0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    0.7944    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113    1.2144    2.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    1.7909   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905    2.9313    0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    1.0013    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    1.6811   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    1.6069   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    1.1265    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155    2.4131    0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    0.5884    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7936   -0.5034    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959   -2.6591    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104   -3.2422   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1651   -2.0762   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3947   -1.1641    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2864   -2.4648    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0474   -2.7397   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7564    0.2719   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4134   -1.0433   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698   -0.0976   -2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2991    1.1432   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8300    2.4847   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953    3.1551   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884    3.2592   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    2.6443   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765    1.4009   -2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -1.3913   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -0.7605   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -0.2883   -2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -1.0975    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746   -1.5880    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445   -1.8801    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    0.6081    2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -0.8238    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -2.0336    2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -0.5423    3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -0.7326   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540   -2.1035   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -2.3300    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -2.2890   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -0.9003    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638   -1.1097    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2874   -0.2261   -2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4876    1.6783   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8136   -0.8024    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3663   -0.9704   -2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9767   -3.1014   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0584   -3.6369    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017   -1.8769   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136   -3.8091   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262    2.1341    2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644    0.4265    2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    1.4626    2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    1.4992   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    1.6697    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.2412   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871    2.7355   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    1.0371   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    2.6589   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309    2.0751    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946    3.1680    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    2.8930    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8762    1.3307    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6610   -0.0240    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4203   -1.2201    1.8702 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  2  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
 41 91  1  0
 42 92  1  0
 42 93  1  0
 43 94  1  0
 43 95  1  0
 45 96  1  0
 45 97  1  0
 45 98  1  0
 46 99  1  0
 47100  1  0
 47101  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       7.838   3.802   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.838   2.262   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.503   1.493   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.171   2.262   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.171   3.802   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.837  -1.587   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.837  -0.047   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.171  -0.817   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.503  -0.047   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.130  -1.454   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.837  -0.818   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.837   0.722   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.171   1.492   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.837   1.493   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.502   2.262   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.170   1.493   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.170  -0.047   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.502  -0.817   0.000  0.00  0.00           C+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  -0.817   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.497  -0.047   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.831  -0.817   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.831  -2.357   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.165  -3.127   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.498  -2.357   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.832  -3.127   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.832  -4.667   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.498  -0.817   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.832  -0.047   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.832   1.493   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.498   2.262   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.499  -0.047   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.164  -0.817   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.164  -2.357   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.499  -3.127   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.502  -2.357   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.170  -3.127   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.164  -2.357   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.497  -3.127   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.508  -4.308   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.487  -4.308   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.961  -5.753   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.494   5.753   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.503   4.572   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.515   5.753   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.164   2.262   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.491   0.735   0.000  0.00  0.00           C+0
CONECT    1    2   44                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9   12                                             
CONECT    4    3    5   14                                                  
CONECT    5    4   44                                                       
CONECT    6    7                                                            
CONECT    7    6    8   14   18                                             
CONECT    8    7    9                                                       
CONECT    9    3    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    3   11   13                                                  
CONECT   13   12                                                            
CONECT   14    4    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18    7   17   36   47                                             
CONECT   19   20                                                            
CONECT   20   17   19   21   38                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   39                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27   34                                                  
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   46                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   29   32   34                                                  
CONECT   34   26   33   35                                                  
CONECT   35   34                                                            
CONECT   36   18   37                                                       
CONECT   37   36   38                                                       
CONECT   38   20   37   39                                                  
CONECT   39   23   38   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44    1    5   43   45                                             
CONECT   45   44                                                            
CONECT   46   30                                                            
CONECT   47   18                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

COMPND    HMDB0041131
HETATM    1  C1  UNL     1      -5.587  -2.339  -0.600  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.438  -1.282  -0.002  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.656  -1.970   0.639  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.997  -0.402  -1.085  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.874   0.450  -1.585  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.417   1.328  -0.443  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.594   2.123  -0.024  1.00  0.00           C  
HETATM    8  O1  UNL     1      -7.011   2.154   1.144  1.00  0.00           O  
HETATM    9  O2  UNL     1      -7.263   2.869  -0.976  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.410   2.341  -0.919  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.023   2.953  -2.047  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.102   1.782  -1.327  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.532   0.692  -0.485  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.277  -0.506  -1.398  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.460   0.206   0.571  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.936  -0.672   1.453  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.512  -1.116   1.356  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.699   0.146   1.179  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.744  -0.237   1.077  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.047  -0.951   2.406  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.144  -1.167   0.007  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.563  -1.612   0.281  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.541  -0.546   0.508  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.378  -0.487  -0.625  1.00  0.00           O  
HETATM   25  C21 UNL     1       5.679  -0.847  -0.375  1.00  0.00           C  
HETATM   26  O5  UNL     1       6.477   0.273  -0.567  1.00  0.00           O  
HETATM   27  C22 UNL     1       7.585   0.055  -1.344  1.00  0.00           C  
HETATM   28  C23 UNL     1       8.427   1.279  -1.331  1.00  0.00           C  
HETATM   29  O6  UNL     1       8.070   2.281  -0.680  1.00  0.00           O  
HETATM   30  O7  UNL     1       9.626   1.357  -2.032  1.00  0.00           O  
HETATM   31  C24 UNL     1       8.418  -1.076  -0.774  1.00  0.00           C  
HETATM   32  O8  UNL     1       9.508  -1.264  -1.608  1.00  0.00           O  
HETATM   33  C25 UNL     1       7.592  -2.325  -0.736  1.00  0.00           C  
HETATM   34  O9  UNL     1       7.656  -2.881   0.526  1.00  0.00           O  
HETATM   35  C26 UNL     1       6.158  -2.043  -1.153  1.00  0.00           C  
HETATM   36  O10 UNL     1       5.420  -3.159  -0.727  1.00  0.00           O  
HETATM   37  C27 UNL     1       3.047   0.794   0.918  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.611   1.214   2.275  1.00  0.00           C  
HETATM   39  C29 UNL     1       3.655   1.791  -0.051  1.00  0.00           C  
HETATM   40  O11 UNL     1       3.890   2.931   0.294  1.00  0.00           O  
HETATM   41  C30 UNL     1       1.563   1.001   0.920  1.00  0.00           C  
HETATM   42  C31 UNL     1       1.173   1.681  -0.335  1.00  0.00           C  
HETATM   43  C32 UNL     1      -0.219   1.607  -0.798  1.00  0.00           C  
HETATM   44  C33 UNL     1      -1.239   1.127   0.225  1.00  0.00           C  
HETATM   45  C34 UNL     1      -1.615   2.413   0.978  1.00  0.00           C  
HETATM   46  C35 UNL     1      -4.878   0.588   0.721  1.00  0.00           C  
HETATM   47  C36 UNL     1      -5.794  -0.503   1.106  1.00  0.00           C  
HETATM   48  H1  UNL     1      -4.796  -2.659   0.124  1.00  0.00           H  
HETATM   49  H2  UNL     1      -6.210  -3.242  -0.787  1.00  0.00           H  
HETATM   50  H3  UNL     1      -5.165  -2.076  -1.592  1.00  0.00           H  
HETATM   51  H4  UNL     1      -8.395  -1.164   0.878  1.00  0.00           H  
HETATM   52  H5  UNL     1      -7.286  -2.465   1.558  1.00  0.00           H  
HETATM   53  H6  UNL     1      -8.047  -2.740  -0.037  1.00  0.00           H  
HETATM   54  H7  UNL     1      -7.756   0.272  -0.617  1.00  0.00           H  
HETATM   55  H8  UNL     1      -7.413  -1.043  -1.881  1.00  0.00           H  
HETATM   56  H9  UNL     1      -5.070  -0.098  -2.070  1.00  0.00           H  
HETATM   57  H10 UNL     1      -6.299   1.143  -2.357  1.00  0.00           H  
HETATM   58  H11 UNL     1      -7.830   2.485  -1.712  1.00  0.00           H  
HETATM   59  H12 UNL     1      -4.395   3.155  -0.169  1.00  0.00           H  
HETATM   60  H13 UNL     1      -4.288   3.259  -2.623  1.00  0.00           H  
HETATM   61  H14 UNL     1      -2.433   2.644  -1.523  1.00  0.00           H  
HETATM   62  H15 UNL     1      -3.276   1.401  -2.386  1.00  0.00           H  
HETATM   63  H16 UNL     1      -2.915  -1.391  -1.126  1.00  0.00           H  
HETATM   64  H17 UNL     1      -1.233  -0.761  -1.534  1.00  0.00           H  
HETATM   65  H18 UNL     1      -2.647  -0.288  -2.451  1.00  0.00           H  
HETATM   66  H19 UNL     1      -3.493  -1.098   2.270  1.00  0.00           H  
HETATM   67  H20 UNL     1      -1.175  -1.588   2.313  1.00  0.00           H  
HETATM   68  H21 UNL     1      -1.344  -1.880   0.595  1.00  0.00           H  
HETATM   69  H22 UNL     1      -0.763   0.608   2.220  1.00  0.00           H  
HETATM   70  H23 UNL     1       2.084  -0.824   2.711  1.00  0.00           H  
HETATM   71  H24 UNL     1       0.814  -2.034   2.340  1.00  0.00           H  
HETATM   72  H25 UNL     1       0.403  -0.542   3.212  1.00  0.00           H  
HETATM   73  H26 UNL     1       1.146  -0.733  -1.016  1.00  0.00           H  
HETATM   74  H27 UNL     1       0.554  -2.103  -0.074  1.00  0.00           H  
HETATM   75  H28 UNL     1       2.498  -2.330   1.151  1.00  0.00           H  
HETATM   76  H29 UNL     1       2.821  -2.289  -0.590  1.00  0.00           H  
HETATM   77  H30 UNL     1       4.233  -0.900   1.334  1.00  0.00           H  
HETATM   78  H31 UNL     1       5.764  -1.110   0.700  1.00  0.00           H  
HETATM   79  H32 UNL     1       7.287  -0.226  -2.378  1.00  0.00           H  
HETATM   80  H33 UNL     1      10.488   1.678  -1.615  1.00  0.00           H  
HETATM   81  H34 UNL     1       8.814  -0.802   0.218  1.00  0.00           H  
HETATM   82  H35 UNL     1       9.366  -0.970  -2.529  1.00  0.00           H  
HETATM   83  H36 UNL     1       7.977  -3.101  -1.444  1.00  0.00           H  
HETATM   84  H37 UNL     1       7.058  -3.637   0.676  1.00  0.00           H  
HETATM   85  H38 UNL     1       6.102  -1.877  -2.228  1.00  0.00           H  
HETATM   86  H39 UNL     1       5.414  -3.809  -1.466  1.00  0.00           H  
HETATM   87  H40 UNL     1       4.226   2.134   2.231  1.00  0.00           H  
HETATM   88  H41 UNL     1       4.264   0.426   2.701  1.00  0.00           H  
HETATM   89  H42 UNL     1       2.764   1.463   2.967  1.00  0.00           H  
HETATM   90  H43 UNL     1       3.889   1.499  -1.064  1.00  0.00           H  
HETATM   91  H44 UNL     1       1.302   1.670   1.786  1.00  0.00           H  
HETATM   92  H45 UNL     1       1.829   1.241  -1.149  1.00  0.00           H  
HETATM   93  H46 UNL     1       1.587   2.736  -0.259  1.00  0.00           H  
HETATM   94  H47 UNL     1      -0.322   1.037  -1.770  1.00  0.00           H  
HETATM   95  H48 UNL     1      -0.482   2.659  -1.118  1.00  0.00           H  
HETATM   96  H49 UNL     1      -2.331   2.075   1.776  1.00  0.00           H  
HETATM   97  H50 UNL     1      -2.095   3.168   0.394  1.00  0.00           H  
HETATM   98  H51 UNL     1      -0.703   2.893   1.425  1.00  0.00           H  
HETATM   99  H52 UNL     1      -4.876   1.331   1.581  1.00  0.00           H  
HETATM  100  H53 UNL     1      -6.661  -0.024   1.658  1.00  0.00           H  
HETATM  101  H54 UNL     1      -5.420  -1.220   1.870  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   40   90
CONECT   41   42   91
CONECT   42   43   92   93
CONECT   43   44   94   95
CONECT   44   45
CONECT   45   96   97   98
CONECT   46   47   99
CONECT   47  100  101
END

HMDB0041131
     RDKit          3D
Prosapogenin
101106  0  0  0  0  0  0  0  0999 V2000
   -5.5871   -2.3389   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4381   -1.2821   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6560   -1.9703    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9966   -0.4025   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739    0.4499   -1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174    1.3280   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5937    2.1225   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0105    2.1539    1.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2635    2.8691   -0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099    2.3412   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235    2.9530   -2.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019    1.7818   -1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    0.6917   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -0.5064   -1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605    0.2063    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361   -0.6717    1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -1.1160    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    0.1458    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.2371    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   -0.9515    2.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -1.1668    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -1.6118    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -0.5462    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782   -0.4874   -0.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788   -0.8475   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775    0.2732   -0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5852    0.0552   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269    1.2786   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0696    2.2805   -0.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6259    1.3567   -2.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4177   -1.0761   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5078   -1.2644   -1.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5915   -2.3247   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6559   -2.8811    0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.0429   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196   -3.1592   -0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    0.7944    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113    1.2144    2.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    1.7909   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905    2.9313    0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    1.0013    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    1.6811   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    1.6069   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    1.1265    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155    2.4131    0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    0.5884    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7936   -0.5034    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959   -2.6591    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104   -3.2422   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1651   -2.0762   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3947   -1.1641    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2864   -2.4648    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0474   -2.7397   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7564    0.2719   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4134   -1.0433   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698   -0.0976   -2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2991    1.1432   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8300    2.4847   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953    3.1551   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884    3.2592   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    2.6443   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765    1.4009   -2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -1.3913   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -0.7605   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -0.2883   -2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -1.0975    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746   -1.5880    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445   -1.8801    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    0.6081    2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -0.8238    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -2.0336    2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -0.5423    3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -0.7326   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540   -2.1035   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -2.3300    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -2.2890   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -0.9003    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638   -1.1097    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2874   -0.2261   -2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4876    1.6783   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8136   -0.8024    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3663   -0.9704   -2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9767   -3.1014   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0584   -3.6369    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017   -1.8769   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136   -3.8091   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262    2.1341    2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644    0.4265    2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    1.4626    2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    1.4992   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    1.6697    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.2412   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871    2.7355   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    1.0371   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    2.6589   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309    2.0751    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946    3.1680    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    2.8930    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8762    1.3307    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6610   -0.0240    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4203   -1.2201    1.8702 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  2  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
 41 91  1  0
 42 92  1  0
 42 93  1  0
 43 94  1  0
 43 95  1  0
 45 96  1  0
 45 97  1  0
 45 98  1  0
 46 99  1  0
 47100  1  0
 47101  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Prosapogenin??	HMDB
6-[(8a-Carboxy-4-formyl-8-hydroxy-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	Generator
Quillaate 3-glucuronide	Generator

Chemical Formula

C₃₆H₅₄O₁₁

Average Molecular Weight

662.8074

Monoisotopic Molecular Weight

662.36661257

IUPAC Name

6-[(8a-carboxy-4-formyl-8-hydroxy-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-4-formyl-8-hydroxy-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

24404-56-6

SMILES

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

InChI Identifier

InChI=1S/C36H54O11/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/h7,17,19-27,29,38-41H,8-16H2,1-6H3,(H,42,43)(H,44,45)

InChI Key

PIGTXFOGKFOFTO-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Steroid
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Pyran
Hydroxy acid
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
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

Membrane (HMDB: HMDB0041131)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041131)

Source

Endogenous

Endogenous (HMDB: HMDB0041131)

Animal

Animal (HMDB: HMDB0041131)

Exogenous

Food

Food (HMDB: HMDB0041131)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041131)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041131)

Cellular process

Cell signaling (HMDB: HMDB0041131)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041131)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041131)

Nutrient

Nutrient (HMDB: HMDB0041131)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041131)

Emulsifier (HMDB: HMDB0041131)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	219 - 221 °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	0.028 g/L	ALOGPS
logP	3.35	ALOGPS
logP	2.95	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	168.21 m³·mol⁻¹	ChemAxon
Polarizability	72.1 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]+	245.659	31661259
DarkChem	[M-H]-	235.019	31661259
DeepCCS	[M-2H]-	279.487	30932474
DeepCCS	[M+Na]+	253.81	30932474
AllCCS	[M+H]+	249.7	32859911
AllCCS	[M+H-H2O]+	249.1	32859911
AllCCS	[M+NH4]+	250.3	32859911
AllCCS	[M+Na]+	250.4	32859911
AllCCS	[M-H]-	229.6	32859911
AllCCS	[M+Na-2H]-	233.6	32859911
AllCCS	[M+HCOO]-	238.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prosapogenin	CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O	3656.9	Standard polar	33892256
Prosapogenin	CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O	4514.2	Standard non polar	33892256
Prosapogenin	CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O	5368.0	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 - Prosapogenin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosapogenin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prosapogenin 10V, Positive-QTOF	splash10-00kb-0000819000-77e45ff1a6132eeb86f2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prosapogenin 20V, Positive-QTOF	splash10-014r-0000901000-c283a2acf460b57b2dea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prosapogenin 40V, Positive-QTOF	splash10-014r-1121900000-12b6b23c7d07166faa0c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prosapogenin 10V, Negative-QTOF	splash10-02t9-0100539000-fbc2dbd1e67666f8677f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prosapogenin 20V, Negative-QTOF	splash10-00kv-0100932000-db3277c63b2479f402b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prosapogenin 40V, Negative-QTOF	splash10-000i-2100900000-32a291663a5af71a1157	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prosapogenin 10V, Positive-QTOF	splash10-03di-0000509000-64dea2dbd1904cf87f3a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prosapogenin 20V, Positive-QTOF	splash10-0gw3-0109502000-f79715dc7f315bbe7995	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prosapogenin 40V, Positive-QTOF	splash10-0rkd-0915410000-625cdfdf78165ceec989	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prosapogenin 10V, Negative-QTOF	splash10-03di-0000009000-5396a4eed71d9f3adbc3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prosapogenin 20V, Negative-QTOF	splash10-044j-1100179000-28fcb44eb4cade57abd6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prosapogenin 40V, Negative-QTOF	splash10-0f6t-4300495000-3dfd62e43f36b4ce42ee	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB021014

KNApSAcK ID

C00030141

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

73812650

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 Prosapogenin (HMDB0041131)

MOL for HMDB0041131 (Prosapogenin)

3D MOL for HMDB0041131 (Prosapogenin)

3D SDF for HMDB0041131 (Prosapogenin)

3D-SDF for HMDB0041131 (Prosapogenin)

PDB for HMDB0041131 (Prosapogenin)

3D PDB for HMDB0041131 (Prosapogenin)

SMILES for HMDB0041131 (Prosapogenin)

INCHI for HMDB0041131 (Prosapogenin)

Structure for HMDB0041131 (Prosapogenin)

3D Structure for HMDB0041131 (Prosapogenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra