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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:31 UTC

Update Date

2022-03-07 02:52:24 UTC

HMDB ID

HMDB0030066

Secondary Accession Numbers

HMDB30066

Metabolite Identification

Common Name

Australigenin

Description

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

Structure

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

  Mrv0541 02241214412D          

 31 36  0  0  0  0            999 V2000
   -2.5980    2.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    2.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    2.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -2.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131    1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    2.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997    2.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956    0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997   -2.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -2.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -1.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0030066
     RDKit          3D
Australigenin
 73 78  0  0  0  0  0  0  0  0999 V2000
    8.0021    0.5853    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345    0.3022    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -0.9981   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678   -1.2717    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097   -0.1145    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    1.0977   -0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941    1.2935    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744    0.1000    1.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    1.0795    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    1.2565    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    1.0128   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.9240   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848    1.4952    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    1.5923    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.8761   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192    0.7773   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979   -0.1603    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8454    0.6114    1.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730   -1.1447    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015   -1.4083    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -1.4298    1.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -0.4964   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -1.0699   -1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -0.4791   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831   -0.9806   -1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -0.5579   -1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -0.2111   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.3793    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    0.4316   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -0.3534   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    0.3089   -2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8186   -0.1056    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948    1.5398    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   -1.0208   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748   -1.8337    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9220   -1.3858    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167   -2.2048   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365    2.3359    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404    1.1183    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    2.0379    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    0.6875    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    2.3472    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    1.8580   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    1.5266   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    2.5517    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    1.0001    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259    2.6541    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    1.1903    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    1.4617   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    1.8322    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544    0.5241   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0636   -0.6921    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4704    0.0641    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8347   -2.1256    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349   -0.8480    2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -2.4559    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -1.3396    2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -1.9869   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -0.3091   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1257   -1.4062   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -1.0911    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -2.1033   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -0.6113   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -1.3584   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    0.3365   -2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -1.2165    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -1.7360    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -2.2712   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867    1.2895   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7075   -0.4146   -2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
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  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
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 25 26  1  0
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 30 31  1  0
  7  2  1  0
 29  9  1  0
 30  5  1  0
 27 11  1  0
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 22 15  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  7 38  1  0
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  9 40  1  0
 10 41  1  0
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 30 70  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
M  END

  Mrv0541 02241214412D          

 31 36  0  0  0  0            999 V2000
   -2.5980    2.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    2.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    2.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -2.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131    1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    2.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997    2.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3400   -1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7728   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030066

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(O)CC(O)C5(C)C4CCC23C)OC11CCC(=C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3

> <INCHI_KEY>
XLHFBXMTUNORSV-UHFFFAOYSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.62

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.28688885912523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-14',16'-diol

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.7595877813333334

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.374421973880075

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.504215441737195

> <JCHEM_PKA_STRONGEST_BASIC>
-2.725746678503633

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
120.58829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-14',16'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030066
     RDKit          3D
Australigenin
 73 78  0  0  0  0  0  0  0  0999 V2000
    8.0021    0.5853    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345    0.3022    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -0.9981   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678   -1.2717    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097   -0.1145    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    1.0977   -0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941    1.2935    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744    0.1000    1.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    1.0795    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    1.2565    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    1.0128   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.9240   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848    1.4952    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    1.5923    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.8761   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192    0.7773   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979   -0.1603    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8454    0.6114    1.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730   -1.1447    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015   -1.4083    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -1.4298    1.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -0.4964   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -1.0699   -1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -0.4791   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831   -0.9806   -1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -0.5579   -1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -0.2111   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.3793    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    0.4316   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -0.3534   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    0.3089   -2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8186   -0.1056    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948    1.5398    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   -1.0208   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748   -1.8337    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9220   -1.3858    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167   -2.2048   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365    2.3359    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404    1.1183    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    2.0379    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    0.6875    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    2.3472    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    1.8580   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    1.5266   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    2.5517    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    1.0001    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259    2.6541    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    1.1903    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    1.4617   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    1.8322    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544    0.5241   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0636   -0.6921    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4704    0.0641    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8347   -2.1256    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349   -0.8480    2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -2.4559    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -1.3396    2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -1.9869   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -0.3091   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1257   -1.4062   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -1.0911    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -2.1033   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -0.6113   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -1.3584   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    0.3365   -2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -1.2165    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -1.7360    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -2.2712   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867    1.2895   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -1.3963   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093    0.6387   -3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139    1.2297   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -0.4146   -2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
  7  2  1  0
 29  9  1  0
 30  5  1  0
 27 11  1  0
 24 12  1  0
 22 15  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 31 73  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      -4.850   5.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.463   4.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.540   5.542   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.850   0.462   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.617  -0.462   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.850  -5.388   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.617  -4.465   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.078   3.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.309   2.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.696   2.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.081   2.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.081   4.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.466   5.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.924   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.539   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.385   1.539   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.693   2.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.232   1.693   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.232   0.154   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.847  -0.616   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.693  -2.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.693  -2.463   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.462  -1.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.001  -1.539   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.079  -0.462   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.466  -5.542   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.235  -4.773   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.235  -3.232   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.850  -2.617   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.309  -3.078   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.924  -3.540   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2                                                            
CONECT    4    5   10                                                       
CONECT    5    4   19                                                       
CONECT    6    7   27                                                       
CONECT    7    6   30                                                       
CONECT    8    9                                                            
CONECT    9    2    8   10   18                                             
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12    1   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   14   16   20   23                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18    9   17   19                                                  
CONECT   19    5   18   20                                                  
CONECT   20   15   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   15   22   24                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    6   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30    7   24   29   31                                             
CONECT   31   22   30                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   72    0
END

COMPND    HMDB0030066
HETATM    1  C1  UNL     1       8.002   0.585   0.703  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.735   0.302   0.516  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.301  -0.998  -0.038  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.868  -1.272   0.438  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.010  -0.114   0.088  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.649   1.098  -0.050  1.00  0.00           O  
HETATM    7  C6  UNL     1       5.694   1.293   0.858  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.974   0.100   1.030  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.245   1.079   0.406  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.849   1.256   1.017  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.009   1.013  -0.156  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.443   0.924  -0.055  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.085   1.495   1.199  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.563   1.592   1.062  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.130   0.876  -0.115  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.619   0.777  -0.084  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.198  -0.160   0.894  1.00  0.00           C  
HETATM   18  O3  UNL     1      -6.845   0.611   1.893  1.00  0.00           O  
HETATM   19  C16 UNL     1      -5.273  -1.145   1.504  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.001  -1.408   0.846  1.00  0.00           C  
HETATM   21  O4  UNL     1      -2.983  -1.430   1.834  1.00  0.00           O  
HETATM   22  C18 UNL     1      -3.523  -0.496  -0.235  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.072  -1.070  -1.552  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.013  -0.479  -0.316  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.483  -0.981  -1.622  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.101  -0.558  -1.959  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.700  -0.211  -0.766  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.811  -1.379   0.140  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.011   0.432  -0.973  1.00  0.00           C  
HETATM   30  C26 UNL     1       3.207  -0.353  -1.197  1.00  0.00           C  
HETATM   31  C27 UNL     1       4.025   0.309  -2.319  1.00  0.00           C  
HETATM   32  H1  UNL     1       8.819  -0.106   0.470  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.295   1.540   1.108  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.348  -1.021  -1.150  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.975  -1.834   0.295  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.922  -1.386   1.546  1.00  0.00           H  
HETATM   37  H6  UNL     1       4.517  -2.205  -0.039  1.00  0.00           H  
HETATM   38  H7  UNL     1       6.037   2.336   0.723  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.340   1.118   1.900  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.771   2.038   0.316  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.686   0.688   1.913  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.759   2.347   1.296  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.267   1.858  -0.870  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.915   1.527  -0.893  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.689   2.552   1.270  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.732   1.000   2.121  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.926   2.654   1.013  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.016   1.190   2.003  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.917   1.462  -1.060  1.00  0.00           H  
HETATM   50  H19 UNL     1      -6.006   1.832   0.054  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.954   0.524  -1.135  1.00  0.00           H  
HETATM   52  H21 UNL     1      -7.064  -0.692   0.393  1.00  0.00           H  
HETATM   53  H22 UNL     1      -7.470   0.064   2.421  1.00  0.00           H  
HETATM   54  H23 UNL     1      -5.835  -2.126   1.605  1.00  0.00           H  
HETATM   55  H24 UNL     1      -5.135  -0.848   2.589  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.954  -2.456   0.418  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.364  -1.340   2.741  1.00  0.00           H  
HETATM   58  H27 UNL     1      -3.540  -1.987  -1.849  1.00  0.00           H  
HETATM   59  H28 UNL     1      -4.168  -0.309  -2.325  1.00  0.00           H  
HETATM   60  H29 UNL     1      -5.126  -1.406  -1.320  1.00  0.00           H  
HETATM   61  H30 UNL     1      -1.643  -1.091   0.512  1.00  0.00           H  
HETATM   62  H31 UNL     1      -1.512  -2.103  -1.671  1.00  0.00           H  
HETATM   63  H32 UNL     1      -2.156  -0.611  -2.440  1.00  0.00           H  
HETATM   64  H33 UNL     1       0.428  -1.358  -2.550  1.00  0.00           H  
HETATM   65  H34 UNL     1      -0.116   0.336  -2.642  1.00  0.00           H  
HETATM   66  H35 UNL     1       0.634  -1.217   1.199  1.00  0.00           H  
HETATM   67  H36 UNL     1       1.887  -1.736   0.093  1.00  0.00           H  
HETATM   68  H37 UNL     1       0.265  -2.271  -0.291  1.00  0.00           H  
HETATM   69  H38 UNL     1       1.887   1.290  -1.693  1.00  0.00           H  
HETATM   70  H39 UNL     1       3.134  -1.396  -1.469  1.00  0.00           H  
HETATM   71  H40 UNL     1       3.309   0.639  -3.127  1.00  0.00           H  
HETATM   72  H41 UNL     1       4.514   1.230  -1.968  1.00  0.00           H  
HETATM   73  H42 UNL     1       4.708  -0.415  -2.794  1.00  0.00           H  
CONECT    1    2    2   32   33
CONECT    2    3    7
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6    8   30
CONECT    6    7
CONECT    7   38   39
CONECT    8    9
CONECT    9   10   29   40
CONECT   10   11   41   42
CONECT   11   12   27   43
CONECT   12   13   24   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   22   49
CONECT   16   17   50   51
CONECT   17   18   19   52
CONECT   18   53
CONECT   19   20   54   55
CONECT   20   21   22   56
CONECT   21   57
CONECT   22   23   24
CONECT   23   58   59   60
CONECT   24   25   61
CONECT   25   26   62   63
CONECT   26   27   64   65
CONECT   27   28   29
CONECT   28   66   67   68
CONECT   29   30   69
CONECT   30   31   70
CONECT   31   71   72   73
END

HMDB0030066
     RDKit          3D
Australigenin
 73 78  0  0  0  0  0  0  0  0999 V2000
    8.0021    0.5853    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345    0.3022    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -0.9981   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678   -1.2717    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097   -0.1145    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    1.0977   -0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941    1.2935    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744    0.1000    1.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    1.0795    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    1.2565    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    1.0128   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.9240   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848    1.4952    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    1.5923    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.8761   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192    0.7773   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979   -0.1603    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8454    0.6114    1.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730   -1.1447    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015   -1.4083    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -1.4298    1.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -0.4964   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -1.0699   -1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -0.4791   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831   -0.9806   -1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -0.5579   -1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -0.2111   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.3793    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    0.4316   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -0.3534   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    0.3089   -2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8186   -0.1056    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948    1.5398    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   -1.0208   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748   -1.8337    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9220   -1.3858    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167   -2.2048   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365    2.3359    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404    1.1183    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    2.0379    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    0.6875    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    2.3472    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    1.8580   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    1.5266   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    2.5517    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    1.0001    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259    2.6541    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    1.1903    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    1.4617   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    1.8322    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544    0.5241   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0636   -0.6921    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4704    0.0641    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8347   -2.1256    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349   -0.8480    2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -2.4559    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -1.3396    2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -1.9869   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -0.3091   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1257   -1.4062   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -1.0911    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -2.1033   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -0.6113   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -1.3584   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    0.3365   -2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -1.2165    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -1.7360    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -2.2712   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867    1.2895   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -1.3963   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093    0.6387   -3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139    1.2297   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -0.4146   -2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
  7  2  1  0
 29  9  1  0
 30  5  1  0
 27 11  1  0
 24 12  1  0
 22 15  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₄

Average Molecular Weight

430.62

Monoisotopic Molecular Weight

430.308309832

IUPAC Name

7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-14',16'-diol

Traditional Name

7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-14',16'-diol

CAS Registry Number

90865-22-8

SMILES

CC1C2C(CC3C4CCC5CC(O)CC(O)C5(C)C4CCC23C)OC11CCC(=C)CO1

InChI Identifier

InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3

InChI Key

XLHFBXMTUNORSV-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Spirostane skeleton
3-hydroxysteroid
1-hydroxysteroid
Hydroxysteroid
Steroid
Ketal
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB30066)

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
Water Solubility	0.004 g/L	ALOGPS
logP	2.63	ALOGPS
logP	3.76	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.5	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	120.59 m³·mol⁻¹	ChemAxon
Polarizability	50.29 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	199.721	31661259
DarkChem	[M-H]-	199.923	31661259
DeepCCS	[M-2H]-	239.657	30932474
DeepCCS	[M+Na]+	215.438	30932474
AllCCS	[M+H]+	211.1	32859911
AllCCS	[M+H-H2O]+	209.1	32859911
AllCCS	[M+NH4]+	213.0	32859911
AllCCS	[M+Na]+	213.5	32859911
AllCCS	[M-H]-	207.5	32859911
AllCCS	[M+Na-2H]-	209.1	32859911
AllCCS	[M+HCOO]-	211.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Australigenin	CC1C2C(CC3C4CCC5CC(O)CC(O)C5(C)C4CCC23C)OC11CCC(=C)CO1	2953.3	Standard polar	33892256
Australigenin	CC1C2C(CC3C4CCC5CC(O)CC(O)C5(C)C4CCC23C)OC11CCC(=C)CO1	3147.7	Standard non polar	33892256
Australigenin	CC1C2C(CC3C4CCC5CC(O)CC(O)C5(C)C4CCC23C)OC11CCC(=C)CO1	3631.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Australigenin,1TMS,isomer #1	C=C1CCC2(OC1)OC1CC3C4CCC5CC(O[Si](C)(C)C)CC(O)C5(C)C4CCC3(C)C1C2C	3492.2	Semi standard non polar	33892256
Australigenin,1TMS,isomer #2	C=C1CCC2(OC1)OC1CC3C4CCC5CC(O)CC(O[Si](C)(C)C)C5(C)C4CCC3(C)C1C2C	3457.9	Semi standard non polar	33892256
Australigenin,2TMS,isomer #1	C=C1CCC2(OC1)OC1CC3C4CCC5CC(O[Si](C)(C)C)CC(O[Si](C)(C)C)C5(C)C4CCC3(C)C1C2C	3427.5	Semi standard non polar	33892256
Australigenin,1TBDMS,isomer #1	C=C1CCC2(OC1)OC1CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)CC(O)C5(C)C4CCC3(C)C1C2C	3716.8	Semi standard non polar	33892256
Australigenin,1TBDMS,isomer #2	C=C1CCC2(OC1)OC1CC3C4CCC5CC(O)CC(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC3(C)C1C2C	3686.5	Semi standard non polar	33892256
Australigenin,2TBDMS,isomer #1	C=C1CCC2(OC1)OC1CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C5(C)C4CCC3(C)C1C2C	3879.5	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 - Australigenin GC-MS (Non-derivatized) - 70eV, Positive	splash10-022i-1029300000-8c9114b41283bd68a646	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Australigenin GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-5121790000-b71bd33d54f1765d5c1c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Australigenin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Australigenin 10V, Positive-QTOF	splash10-03ea-3035900000-075a156fc928f2571e93	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Australigenin 20V, Positive-QTOF	splash10-00y1-1092200000-52ce144e3771cb14f693	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Australigenin 40V, Positive-QTOF	splash10-0gb9-7195000000-c37a678abbe220f12920	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Australigenin 10V, Negative-QTOF	splash10-00or-3002900000-c8f2ee2d07f8e3d112c3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Australigenin 20V, Negative-QTOF	splash10-02vi-1009500000-e18eea77a273bff7511d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Australigenin 40V, Negative-QTOF	splash10-014i-9005000000-ff6bc5787d7f4a7e26cd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Australigenin 10V, Negative-QTOF	splash10-004i-0000900000-2c11db7f4225ffd58c75	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Australigenin 20V, Negative-QTOF	splash10-004i-0000900000-feb8f314f72cac74ff0f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Australigenin 40V, Negative-QTOF	splash10-01t9-0007900000-83f6731b25f46710385b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Australigenin 10V, Positive-QTOF	splash10-01q9-0000900000-2780bcc12977f49d3ea4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Australigenin 20V, Positive-QTOF	splash10-03e9-0155900000-64538f5e1638f913a57b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Australigenin 40V, Positive-QTOF	splash10-0udj-0984000000-41df65eca69d67b15061	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001375

KNApSAcK ID

C00003568

Chemspider ID

153748

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4483037

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 Australigenin (HMDB0030066)

MOL for HMDB0030066 (Australigenin)

3D MOL for HMDB0030066 (Australigenin)

3D SDF for HMDB0030066 (Australigenin)

3D-SDF for HMDB0030066 (Australigenin)

PDB for HMDB0030066 (Australigenin)

3D PDB for HMDB0030066 (Australigenin)

SMILES for HMDB0030066 (Australigenin)

INCHI for HMDB0030066 (Australigenin)

Structure for HMDB0030066 (Australigenin)

3D Structure for HMDB0030066 (Australigenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra