Mrv1652304282202262D          

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    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0053933

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C(O)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O13/c1-3-10(2)25(35)36-9-17-19(30)21(32)23(34)26(39-17)37-12-7-15(29)18-16(8-12)38-24(22(33)20(18)31)11-4-5-13(27)14(28)6-11/h3-8,17,19,21,23,26-30,32-34H,9H2,1-2H3/b10-3+/t17-,19-,21+,23-,26-/m1/s1

> <INCHI_KEY>
AMTJHZIQBTUFSJ-UCQWASHOSA-N

> <FORMULA>
C26H26O13

> <MOLECULAR_WEIGHT>
546.481

> <EXACT_MASS>
546.137340897

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
53.08946832929088

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.101168605333333

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.455843207618114

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.07791406043035

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64911037843813

> <JCHEM_POLAR_SURFACE_AREA>
212.67

> <JCHEM_REFRACTIVITY>
132.8364

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0053933

> <GENERIC_NAME>
Quercetin 7-(6''-tiglylglucoside)

$$$$