Mrv0541 02241218082D          

 13 12  0  0  0  0            999 V2000
    4.6184    0.6991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    1.1116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    0.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.1259    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  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB011836

> <DATABASE_NAME>
foodb

> <SMILES>
O[C@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m1/s1

> <INCHI_KEY>
ODBLHEXUDAPZAU-VVJJHMBFSA-N

> <FORMULA>
C6H8O7

> <MOLECULAR_WEIGHT>
192.1235

> <EXACT_MASS>
192.02700261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.399599057517108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-1.4463282496666667

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.676758742531206

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.068323851495592

> <JCHEM_PKA_STRONGEST_BASIC>
-4.021353286822632

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
35.7161

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-erythro-isocitric acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011836

> <GENERIC_NAME>
(1R,2R)-Isocitric acid

$$$$