Mrv0541 02241223312D          

 50 54  0  0  0  0            999 V2000
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    2.0259    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2306    4.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9483    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684    2.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    2.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684    3.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2704    4.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123    4.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9502    2.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704    2.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    0.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0559   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    0.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7028   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB000189

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36)

> <INCHI_KEY>
ZLQYEKDHCDLAGO-UHFFFAOYSA-N

> <FORMULA>
C30H32O20

> <MOLECULAR_WEIGHT>
712.5631

> <EXACT_MASS>
712.148693464

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
65.66153430446674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-2.0795495329999993

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.107108661648946

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4860199186180036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67894659673041

> <JCHEM_POLAR_SURFACE_AREA>
329.11999999999995

> <JCHEM_REFRACTIVITY>
156.91550000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000189

> <GENERIC_NAME>
Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside

$$$$