Mrv0541 02241223302D          

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M  END
> <DATABASE_ID>
FDB000207

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@H]1O[C@@H](OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(O[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]4O)C3=O)=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)42-14-7-15(32)18-16(8-14)43-26(12-3-5-13(31)6-4-12)27(21(18)35)45-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3/t10-,17+,19-,20-,22+,23-,24+,25+,28-,29-/m0/s1

> <INCHI_KEY>
GMYLPJSOUAYAGD-UGFNMZIJSA-N

> <FORMULA>
C29H32O16

> <MOLECULAR_WEIGHT>
636.5548

> <EXACT_MASS>
636.169034976

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
61.68505599407372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-0.621302690666666

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.738012099475478

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.102013275072862

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003587144

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

> <JCHEM_REFRACTIVITY>
147.04680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000207

> <GENERIC_NAME>
Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside

$$$$