Mrv0541 05061310542D          

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   -3.3163   -0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -0.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -1.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -3.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2561   -6.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032503

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O8/c16-9-4-1-8(2-5-9)3-6-11(17)22-7-10-12(18)13(19)14(20)15(21)23-10/h1-6,10,12-16,18-21H,7H2/b6-3+

> <INCHI_KEY>
GKUSDFCBGXFHIL-ZZXKWVIFSA-N

> <FORMULA>
C15H18O8

> <MOLECULAR_WEIGHT>
326.2986

> <EXACT_MASS>
326.100167552

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.63003187345859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.20221382166666657

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.303502202445904

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.393206473296873

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649083726447903

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
77.47200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-O-p-Coumaroyl-D-glucose

> <CAS>
114297-65-3

$$$$