Mrv0541 02241220372D          

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M  END
> <DATABASE_ID>
HMDB0303154

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O19/c31-12-2-1-10(3-13(12)32)16-6-15(34)22-14(33)4-11(5-17(22)47-16)46-30-28(43)26(41)24(39)19(49-30)9-45-29-27(42)25(40)23(38)18(48-29)8-44-21(37)7-20(35)36/h1-6,18-19,23-33,38-43H,7-9H2,(H,35,36)/t18-,19-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1

> <INCHI_KEY>
VFPKOWDGODJQLU-QSIQYLALSA-N

> <FORMULA>
C30H32O19

> <MOLECULAR_WEIGHT>
696.5637

> <EXACT_MASS>
696.153778842

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
65.62769330177643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-1.3024260706666666

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.297357475902286

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4495560450311804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678632189890484

> <JCHEM_POLAR_SURFACE_AREA>
308.88999999999993

> <JCHEM_REFRACTIVITY>
154.94810000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0303154

> <GENERIC_NAME>
Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside

$$$$