Mrv1533007131514022D          

 15 14  0  0  1  0            999 V2000
    1.4277   -0.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267   -0.3963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7996   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -0.1982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3716    0.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284   -0.7926    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0835   -1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -1.3871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2530   -0.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    0.7926    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8240    0.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275   -0.5945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  3  5  1  6  0  0  0
  7  1  1  1  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
  7 14  1  1  0  0  0
  3 15  1  1  0  0  0
M  CHG  3   9  -1  11  -1  13  -1
M  END
> <DATABASE_ID>
FDB030112

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1

> <INCHI_KEY>
HHKPKXCSHMJWCF-WVBDSBKLSA-K

> <FORMULA>
C7H7O7

> <MOLECULAR_WEIGHT>
203.128

> <EXACT_MASS>
203.020823305

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.025728450848295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-1-hydroxy-1-methylpropane-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-1.0135623636666664

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.805179537739236

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.166870337568587

> <JCHEM_PKA_STRONGEST_BASIC>
-4.066922204255973

> <JCHEM_POLAR_SURFACE_AREA>
140.61999999999998

> <JCHEM_REFRACTIVITY>
72.9407

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)2-methylisocitrate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030112

> <GENERIC_NAME>
(2R,3S)-2-methylisocitrate

$$$$