Mrv0541 02241220412D          

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M  END
> <DATABASE_ID>
FDB007491

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@@H](COC(C)=O)O[C@@H](OC3=C(OC4=C(C(O)=CC(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O20/c1-11-21(39)24(42)27(45)33(49-11)51-16-8-17(38)20-18(9-16)52-30(14-4-6-15(37)7-5-14)32(23(20)41)55-35-29(47)26(44)31(19(53-35)10-48-13(3)36)54-34-28(46)25(43)22(40)12(2)50-34/h4-9,11-12,19,21-22,24-29,31,33-35,37-40,42-47H,10H2,1-3H3/t11-,12-,19+,21-,22-,24+,25+,26+,27+,28+,29+,31-,33-,34-,35-/m0/s1

> <INCHI_KEY>
IFTOSMFHWXENQT-SYMHMSKTSA-N

> <FORMULA>
C35H42O20

> <MOLECULAR_WEIGHT>
782.696

> <EXACT_MASS>
782.226943784

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
75.34992317049901

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4R,5R,6S)-4,5-dihydroxy-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}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-1.3452283696666645

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.737944768512694

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.101993023454986

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054853710337

> <JCHEM_POLAR_SURFACE_AREA>
310.28

> <JCHEM_REFRACTIVITY>
177.9164

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB007491

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

$$$$