Mrv1652305271900312D          

 12 11  0  0  0  0            999 V2000
   13.3834   -6.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6689   -4.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6689   -5.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3834   -2.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2414   -3.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5268   -5.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0979   -5.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0979   -4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8124   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3834   -5.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3834   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5268   -4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008305

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+

> <INCHI_KEY>
GTZCVFVGUGFEME-HNQUOIGGSA-N

> <FORMULA>
C6H6O6

> <MOLECULAR_WEIGHT>
174.1082

> <EXACT_MASS>
174.016437924

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.9564343716318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-prop-1-ene-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.521036942

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.787966109115829

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.145216334617251

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
35.2305

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans aconitic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008305

> <GENERIC_NAME>
(E)-Aconitic acid

$$$$