Mrv0541 02241216032D          

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    1.4278    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023273

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2

> <INCHI_KEY>
RAFHNDRXYHOLSH-UHFFFAOYSA-N

> <FORMULA>
C21H22O11

> <MOLECULAR_WEIGHT>
450.3928

> <EXACT_MASS>
450.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
43.611005306638084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
0.2634746353333332

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.928532156736381

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.119918476885248

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437586574

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
105.41509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Eriodictyol 7-glucoside

> <CAS>
38965-51-4

$$$$