Mrv0541 02241219482D          

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    0.9437    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805    2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    3.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228    1.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973    0.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    2.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    1.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471   -0.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047   -0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061    1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792   -1.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    0.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806   -0.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0819   -2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4537   -0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4483   -3.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2471   -1.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM022697

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C(O)=C2)C=C1OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O13/c1-32-19-13(34-22-18(29)16(27)17(28)20(35-22)21(30)31)6-12-14(15(19)26)10(25)5-11(33-12)7-2-3-8(23)9(24)4-7/h2-6,16-18,20,22-24,26-29H,1H3,(H,30,31)

> <INCHI_KEY>
UWBKEKWTUMGDCN-UHFFFAOYSA-N

> <FORMULA>
C22H20O13

> <MOLECULAR_WEIGHT>
492.3864

> <EXACT_MASS>
492.090390726

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
46.164832274446454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.2976589910000007

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.553388580316065

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7051360136025777

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279933097865

> <JCHEM_POLAR_SURFACE_AREA>
212.67

> <JCHEM_REFRACTIVITY>
113.36979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Methoxyluteolin 7-glucuronide

> <CAS>
82657-12-3

$$$$