Mrv0541 05061307122D          

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M  END
> <DATABASE_ID>
CHEM024578

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1=C(O)C(C2OCC(O)C(O)C2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2

> <INCHI_KEY>
MMDUKUSNQNWVET-UHFFFAOYSA-N

> <FORMULA>
C26H28O14

> <MOLECULAR_WEIGHT>
564.4921

> <EXACT_MASS>
564.147905604

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
54.76740853655529

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-2.1776177343333334

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.47750399904635

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.763584913360703

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6431904735401384

> <JCHEM_POLAR_SURFACE_AREA>
247.05999999999995

> <JCHEM_REFRACTIVITY>
133.18799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Schaftoside

> <CAS>
51938-32-0

> <SYNONYMS>
Apigenin 6-C-glucoside 8-C-riboside; Neoschaftoside; Vicenin 3

$$$$