Mrv1652309042000402D          

 10  9  0  0  0  0            999 V2000
 9999.2646 9999.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.979310000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6939 9999.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.411510000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1250 9999.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.411510001.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549810000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8349 9999.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549810001.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2646 9998.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB112367

> <DATABASE_NAME>
foodb

> <SMILES>
OC(CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
HWXBTNAVRSUOJR-UHFFFAOYSA-N

> <FORMULA>
C5H8O5

> <MOLECULAR_WEIGHT>
148.114

> <EXACT_MASS>
148.037173366

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.97429694878232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypentanedioic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-0.824980223

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.159324461588801

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.276485914460605

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8068384384876675

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
29.6302

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyglutaric acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112367

> <GENERIC_NAME>
2-Hydroxyglutarate

$$$$