Mrv0541 05061305282D          

 51 58  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
FDB002658

> <DATABASE_NAME>
foodb

> <SMILES>
CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O12/c1-17-7-12-39(46-16-17)18(2)28-27(51-39)15-24-22-14-26(40)25-13-21(8-10-37(25,5)23(22)9-11-38(24,28)6)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h17-36,40-45H,7-16H2,1-6H3

> <INCHI_KEY>
DRHJMJVSLJEJHE-UHFFFAOYSA-N

> <FORMULA>
C39H64O12

> <MOLECULAR_WEIGHT>
724.9183

> <EXACT_MASS>
724.439777512

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
81.60041657925822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-6-methyl-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oloxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.5762687803333337

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.74349194517852

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.110113756163434

> <JCHEM_PKA_STRONGEST_BASIC>
-2.834213450954838

> <JCHEM_POLAR_SURFACE_AREA>
176.75999999999996

> <JCHEM_REFRACTIVITY>
182.74760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-6-methyl-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oloxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002658

> <GENERIC_NAME>
Torvonin A

$$$$