Mrv0541 02241210212D          

 31 35  0  0  0  0            999 V2000
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   -0.3567   -2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0716   -0.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -2.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159   -2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5003    1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB031259

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3

> <INCHI_KEY>
FSLPMRQHCOLESF-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.990333955122885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
7.3901128106666665

> <ALOGPS_LOGS>
-7.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433291560097

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218782716127

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.9808

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-amyrin

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB031259

> <GENERIC_NAME>
α-amyrin

$$$$