Mrv1652309042000252D          

 13 12  0  0  1  0            999 V2000
    4.3862   -4.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007   -4.2855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8152   -4.6980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5297   -4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2441   -4.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5297   -3.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152   -5.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007   -3.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152   -3.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -3.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572   -4.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -3.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  3  7  1  6  0  0  0
  2  8  1  6  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  1  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB012771

> <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+/m0/s1

> <INCHI_KEY>
ODBLHEXUDAPZAU-ZAFYKAAXSA-N

> <FORMULA>
C6H8O7

> <MOLECULAR_WEIGHT>
192.1235

> <EXACT_MASS>
192.02700261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.536697322949372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-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>
4.676758742531204

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.068323851495592

> <JCHEM_PKA_STRONGEST_BASIC>
-4.021353286822632

> <JCHEM_POLAR_SURFACE_AREA>
132.13000000000002

> <JCHEM_REFRACTIVITY>
35.716100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
threo-DS(+)-isocitrate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012771

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

$$$$