Mrv2104 09152311442D          

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M  END
> <DATABASE_ID>
PHUB001531

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C2)OC(C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C26H28O15/c27-12-5-3-10(4-6-12)1-2-11-7-13(38-25-19(32)15(28)17(30)21(40-25)23(34)35)9-14(8-11)39-26-20(33)16(29)18(31)22(41-26)24(36)37/h1-9,15-22,25-33H,(H,34,35)(H,36,37)/b2-1+

> <INCHI_KEY>
MTMRTWIAOLGFDM-OWOJBTEDNA-N

> <FORMULA>
C26H28O15

> <MOLECULAR_WEIGHT>
580.495

> <EXACT_MASS>
580.142820202

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0098524957054593

> <JCHEM_AVERAGE_POLARIZABILITY>
54.76019787000715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.4931962243333326

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3533288909441707

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7512572260624517

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986497534896

> <JCHEM_POLAR_SURFACE_AREA>
253.12999999999997

> <JCHEM_REFRACTIVITY>
131.4791

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$