Mrv0541 02241207532D          

 23 24  0  0  0  0            999 V2000
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   -1.4278   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7142    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  1  0  0  0  0
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  9 23  1  0  0  0  0
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 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB019119

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1OC(OC2=CC=C(\C=C\C(O)=O)C=C2)C(O)C(O)C1O

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

> <INCHI_KEY>
LJFYQZQUAULRDF-ZZXKWVIFSA-N

> <FORMULA>
C15H18O8

> <MOLECULAR_WEIGHT>
326.2986

> <EXACT_MASS>
326.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
31.84897015405096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.43554715499999985

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200141773335279

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.723397123158301

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
77.1852

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019119

> <GENERIC_NAME>
xi-p-Coumaric acid 4-glucoside

$$$$