Mrv0541 02241223302D          

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   -3.6669    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0946    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    4.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3344    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0488    4.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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M  END
> <DATABASE_ID>
FDB000188

> <DATABASE_NAME>
foodb

> <SMILES>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)/t14-,18-,20+,21-,24+/m1/s1

> <INCHI_KEY>
XEXCLTHHXIWUHO-UJKBSQBPSA-N

> <FORMULA>
C24H22O14

> <MOLECULAR_WEIGHT>
534.4231

> <EXACT_MASS>
534.100955412

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
49.689672893778926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.49208388199999986

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.434374749024219

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4855408992338304

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491030749341817

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999998

> <JCHEM_REFRACTIVITY>
122.79019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.22e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000188

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

$$$$