Mrv0541 04131201302D          

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M  END
> <DATABASE_ID>
FDB000235

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC2=C(C3C(OC2=O)C(O)=C2OC(=O)C4=C5C(OC(=O)C3=C25)=C(O)C2=C4C3=C(C=C(O)C(O)=C3O)C(=O)O2)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H12O16/c29-5-1-3-7(17(33)15(5)31)9-13-11-12-14(28(40)44-23(11)19(35)21(9)41-25(3)37)10-8-4(2-6(30)16(32)18(8)34)26(38)42-22(10)20(36)24(12)43-27(13)39/h1-2,9,21,29-36H

> <INCHI_KEY>
FMQVGTFRDKFGPD-UHFFFAOYSA-N

> <FORMULA>
C28H12O16

> <MOLECULAR_WEIGHT>
604.3853

> <EXACT_MASS>
604.012534336

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
54.04228750502739

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6,12,19,20,21,27-octahydroxy-10,14,25,29-tetraoxaoctacyclo[14.14.2.0²,¹¹.0³,⁸.0¹³,³¹.0¹⁷,²⁶.0¹⁸,²³.0²⁸,³²]dotriaconta-1(31),2(11),3(8),4,6,12,16(32),18(23),19,21,27-undecaene-9,15,24,30-tetrone

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
1.3308330723333328

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.937276141614091

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.245919152954201

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8765908031546354

> <JCHEM_POLAR_SURFACE_AREA>
267.03999999999996

> <JCHEM_REFRACTIVITY>
140.8462

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,12,19,20,21,27-octahydroxy-10,14,25,29-tetraoxaoctacyclo[14.14.2.0²,¹¹.0³,⁸.0¹³,³¹.0¹⁷,²⁶.0¹⁸,²³.0²⁸,³²]dotriaconta-1(31),2(11),3(8),4,6,12,16(32),18(23),19,21,27-undecaene-9,15,24,30-tetrone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000235

> <GENERIC_NAME>
Gallagic acid

$$$$