Mrv0541 02241218202D          

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M  END
> <DATABASE_ID>
FDB015282

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CC2(CC(C)C(=O)O2)C2C1C1(C)C(O)C(=O)C3=C(C(O)CC4C(C)(C)C(O)CCC34C)C1(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O7/c1-13-11-30(12-14(2)25(36)37-30)21-18(13)28(6)24(35)22(33)20-19(29(28,7)23(21)34)15(31)10-16-26(3,4)17(32)8-9-27(16,20)5/h13-18,21,24,31-32,35H,8-12H2,1-7H3

> <INCHI_KEY>
FLFQDUNKJSXJOT-UHFFFAOYSA-N

> <FORMULA>
C30H42O7

> <MOLECULAR_WEIGHT>
514.6503

> <EXACT_MASS>
514.293053698

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
55.87818433214586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10',16',20'-trihydroxy-2',4,7',9',13',17',17'-heptamethylspiro[oxolane-2,5'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-1'(12')-ene-3',5,11'-trione

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.7497546706666682

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.524983259300974

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.893441737504997

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8070047728682183

> <JCHEM_POLAR_SURFACE_AREA>
121.13

> <JCHEM_REFRACTIVITY>
135.78089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10',16',20'-trihydroxy-2',4,7',9',13',17',17'-heptamethylspiro[oxolane-2,5'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-1'(12')-ene-3',5,11'-trione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015282

> <GENERIC_NAME>
Ganosporelactone B

$$$$