HMDB00393.mol
  Mrv1652305261923572D          

 10  9  0  0  0  0            999 V2000
   -2.3621    0.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -0.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922   -0.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    0.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022011

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+

> <INCHI_KEY>
YHGNXQAFNHCBTK-OWOJBTEDSA-N

> <FORMULA>
C6H8O4

> <MOLECULAR_WEIGHT>
144.1253

> <EXACT_MASS>
144.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.439568169189208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-hex-3-enedioic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.12873270600000009

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.555552302893718

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.774002953571271

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
33.8556

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hexenedioic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022011

> <GENERIC_NAME>
3-Hexenedioic acid

$$$$