Mrv0541 02241220062D          

 21 23  0  0  0  0            999 V2000
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   -2.5003   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3595    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3554    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    0.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3554   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7853    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7853    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 11  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB017345

> <DATABASE_NAME>
foodb

> <SMILES>
COC1C(=O)CCC2(CO2)C1(O)C1(C)OC1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,12-13,18H,6-9H2,1-4H3

> <INCHI_KEY>
NESRXFGQJARQNM-UHFFFAOYSA-N

> <FORMULA>
C16H24O5

> <MOLECULAR_WEIGHT>
296.3588

> <EXACT_MASS>
296.162373878

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.525411250548302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.2611042726666666

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.883374979118631

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.50277529161838

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7462992967283735

> <JCHEM_POLAR_SURFACE_AREA>
71.59

> <JCHEM_REFRACTIVITY>
76.70150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017345

> <GENERIC_NAME>
Ovalicin

$$$$