Mrv0541 02241220422D          

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M  END
> <DATABASE_ID>
FDB004829

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O12/c1-11(27)33-23-22(32)20(10-26)37-25(24(23)34-12(2)28)35-15-7-16(30)21-17(31)9-18(36-19(21)8-15)13-3-5-14(29)6-4-13/h3-9,20,22-26,29-30,32H,10H2,1-2H3/t20-,22-,23+,24-,25-/m1/s1

> <INCHI_KEY>
RLRNEHZJFFGOEN-PRDVQWLOSA-N

> <FORMULA>
C25H24O12

> <MOLECULAR_WEIGHT>
516.4509

> <EXACT_MASS>
516.126776232

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
50.70177672221386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-4-(acetyloxy)-5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.3208718610000005

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.933510723224725

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.305541252182655

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811123600775824

> <JCHEM_POLAR_SURFACE_AREA>
178.28

> <JCHEM_REFRACTIVITY>
123.36129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-4-(acetyloxy)-5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB004829

> <GENERIC_NAME>
Apigenin 7-glucoside-(2'',3'')-diacetate

$$$$