Mrv0541 02241221552D          

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    1.9387    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0811   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111   -0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247   -1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9199    1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB021635

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1(O)COC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c27-8-26(36)9-38-25(23(26)35)37-7-18-20(32)21(33)22(34)24(41-18)39-11-4-14(30)19-15(31)6-16(40-17(19)5-11)10-1-2-12(28)13(29)3-10/h1-6,18,20-25,27-30,32-36H,7-9H2

> <INCHI_KEY>
CNKAEXQTIMWDBP-UHFFFAOYSA-N

> <FORMULA>
C26H28O15

> <MOLECULAR_WEIGHT>
580.4915

> <EXACT_MASS>
580.142820226

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
55.79691501519916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-1.1414433413333338

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.919825485772126

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.29727394741537

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486859944965184

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
133.7094

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021635

> <GENERIC_NAME>
Luteolin 7-(6''-apiosylglucoside)

$$$$