Mrv0541 05061304472D          

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    0.8221    5.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    6.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023226

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)(CC1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O11/c21-12-4-1-10(7-14(12)23)3-6-16(25)31-17(18(26)27)20(30,19(28)29)9-11-2-5-13(22)15(24)8-11/h1-8,17,21-24,30H,9H2,(H,26,27)(H,28,29)/b6-3+

> <INCHI_KEY>
ACYXDIZTQDLTCB-ZZXKWVIFSA-N

> <FORMULA>
C20H18O11

> <MOLECULAR_WEIGHT>
434.3503

> <EXACT_MASS>
434.084911418

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.339521814047686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3,4-dihydroxyphenyl)methyl]-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2-hydroxybutanedioic acid

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.079921796333333

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.421808875800357

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9912091181348885

> <JCHEM_PKA_STRONGEST_BASIC>
-4.510960343020998

> <JCHEM_POLAR_SURFACE_AREA>
202.04999999999995

> <JCHEM_REFRACTIVITY>
103.03699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fukinolic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fukinolic acid

> <CAS>
50982-40-6

$$$$