Mrv0541 02241215522D          

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M  END
> <DATABASE_ID>
HMDB0037421

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(=O)C(C)OC2C2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O13/c1-9-20(32)23(35)26(40-27-24(36)22(34)19(31)10(2)38-27)25(37-9)18-14(30)8-16-17(21(18)33)13(29)7-15(39-16)11-3-5-12(28)6-4-11/h3-10,19,22-28,30-31,33-36H,1-2H3

> <INCHI_KEY>
LCQVQAZLYBJMGJ-UHFFFAOYSA-N

> <FORMULA>
C27H28O13

> <MOLECULAR_WEIGHT>
560.5034

> <EXACT_MASS>
560.152990982

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
55.32338079394539

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-6-{4-hydroxy-6-methyl-5-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
0.887528690666667

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.5018499492318

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.196338722971329

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182614118953

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996

> <JCHEM_REFRACTIVITY>
134.5914

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-6-{4-hydroxy-6-methyl-5-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0037421

> <GENERIC_NAME>
Apimaysin

> <SYNONYMS>
2,6-Anhydro-1-deoxy-5-O-(6-deoxy-alpha-L-mannopyranosyl)-6-C-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-6-yl]-xylo-3-hexulose; 3'-Deoxymaysin; Apimaysin

$$$$