Mrv0541 05061311572D          

 25 25  0  0  0  0            999 V2000
   -3.2529   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394   -1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    1.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696    0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    5.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    2.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9767    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    4.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -2.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1330    5.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1538    4.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1798    3.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    4.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  8  1  2  0  0  0  0
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  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
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 11  6  1  0  0  0  0
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 19 11  2  0  0  0  0
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 25 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020348

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O10/c16-9-4-1-8(2-5-9)3-6-11(19)25-12(13(20)21)15(24,14(22)23)7-10(17)18/h1-6,12,16,24H,7H2,(H,17,18)(H,20,21)(H,22,23)/b6-3+

> <INCHI_KEY>
ZHUVVSHTKJAVQB-ZZXKWVIFSA-N

> <FORMULA>
C15H14O10

> <MOLECULAR_WEIGHT>
354.2657

> <EXACT_MASS>
354.058696668

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
31.730827462057682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.6924794836666667

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.392922950831496

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.038358703495942

> <JCHEM_PKA_STRONGEST_BASIC>
-4.58945451207645

> <JCHEM_POLAR_SURFACE_AREA>
178.65999999999997

> <JCHEM_REFRACTIVITY>
78.5107

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-1-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propane-1,2,3-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020348

> <GENERIC_NAME>
2-O-p-Coumaroylhydroxycitric acid

$$$$