Mrv0541 02241209302D          

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M  END
> <DATABASE_ID>
FDB020600

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO)C5CCC34C)C2C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-25(2)12-14-29(24(35)36)15-13-27(4)18(22(29)23(25)34)6-7-19-26(3)10-9-21(33)30(16-31,17-32)20(26)8-11-28(19,27)5/h6,19-23,31-34H,7-17H2,1-5H3,(H,35,36)

> <INCHI_KEY>
SWKIMTSJFCDAEL-UHFFFAOYSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.6985

> <EXACT_MASS>
504.345089268

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.617684756998536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.8804337830000017

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.055291431069303

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643560791397702

> <JCHEM_PKA_STRONGEST_BASIC>
-2.819891388230805

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
138.61239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020600

> <GENERIC_NAME>
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid

$$$$