Mrv0541 02241221112D          

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M  END
> <DATABASE_ID>
FDB003879

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(O)C3=C(OC(=CC3=O)C3=CC=C(O)C=C3)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O17/c28-6-12-15(32)18(35)20(37)26(41-12)43-24-17(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-23(14)25(22(24)39)44-27-21(38)19(36)16(33)13(7-29)42-27/h1-5,12-13,15-16,18-21,26-30,32-39H,6-7H2/t12-,13-,15-,16-,18+,19+,20-,21-,26+,27+/m1/s1

> <INCHI_KEY>
CSNXTSWTBUEIJB-PXJYGDGDSA-N

> <FORMULA>
C27H30O17

> <MOLECULAR_WEIGHT>
626.5169

> <EXACT_MASS>
626.148299534

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
59.01336654188777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-2.436577696333333

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.705566776507233

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.351710515169852

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953863657943

> <JCHEM_POLAR_SURFACE_AREA>
285.75

> <JCHEM_REFRACTIVITY>
141.1645

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003879

> <GENERIC_NAME>
Vicenin

$$$$