Mrv0541 05061308452D          

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   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4587   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB014659

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1=CC2(O)CCC3C(C)(CCCC3(C)C(O)=O)C2CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-12(2)13-11-20(24)9-6-15-18(3,16(20)10-14(13)21)7-5-8-19(15,4)17(22)23/h11-12,15-16,24H,5-10H2,1-4H3,(H,22,23)

> <INCHI_KEY>
BDGVLOCEQIJJDJ-UHFFFAOYSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.631557284694566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8a-hydroxy-1,4a-dimethyl-6-oxo-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.609515145333332

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.081375312994254

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.307199507464906

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2005794949289994

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
92.50849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8a-hydroxy-7-isopropyl-1,4a-dimethyl-6-oxo-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014659

> <GENERIC_NAME>
8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid

$$$$