Mrv0541 02241211112D          

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   -3.9285   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2161   -0.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB014212

> <DATABASE_NAME>
foodb

> <SMILES>
CC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-7,12,14-22,26-32H,8-10H2,1-4H3/b6-5+

> <INCHI_KEY>
ZHAMWJWQXSZIAQ-AATRIKPKSA-N

> <FORMULA>
C24H38O12

> <MOLECULAR_WEIGHT>
518.5513

> <EXACT_MASS>
518.23632668

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
53.196556077138474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]but-1-en-1-yl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-1.4923373143333332

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.429357602213106

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.913726790660874

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4949538838744756

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
123.79129999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]but-1-en-1-yl]cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014212

> <GENERIC_NAME>
Vomifoliol 9-[xylosyl-(1->6)-glucoside]

$$$$