Mrv0541 02241208122D          

 31 35  0  0  0  0            999 V2000
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   -2.5011   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -2.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988   -2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    2.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 24 27  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014835

> <DATABASE_NAME>
foodb

> <SMILES>
CC1C(O)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-18-20(30)10-13-26(4)16-17-28(6)19(24(18)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h18-22,24,30H,8-17H2,1-7H3

> <INCHI_KEY>
KUBDEHGZXKPATK-UHFFFAOYSA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.6902

> <EXACT_MASS>
428.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.88498767276947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-docosahydropicen-3-one

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
6.763436104333333

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.9621704423686

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.89873741939677

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0934920706216507

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
127.35239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-hexadecahydropicen-3-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014835

> <GENERIC_NAME>
Mangiferdesmethylursanone

$$$$