Mrv0541 02241223302D          

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   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1176   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB000201

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O12/c1-9(24)32-8-15-17(28)19(30)20(31)23(34-15)35-22-18(29)16-13(27)6-12(26)7-14(16)33-21(22)10-2-4-11(25)5-3-10/h2-7,15,17,19-20,23,25-28,30-31H,8H2,1H3/t15-,17-,19+,20-,23+/m1/s1

> <INCHI_KEY>
AKENCGNASJPQNR-LNNZMUSMSA-N

> <FORMULA>
C23H22O12

> <MOLECULAR_WEIGHT>
490.4136

> <EXACT_MASS>
490.111126168

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
46.67116476590329

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(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]methyl acetate

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.5998554359999999

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440204885101315

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433890157533727

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491028644426606

> <JCHEM_POLAR_SURFACE_AREA>
192.44

> <JCHEM_REFRACTIVITY>
116.44609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.67e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000201

> <GENERIC_NAME>
Kaempferol 3-O-acetyl-glucoside

$$$$