Mrv0541 02231220382D          

  7  6  0  0  1  0            999 V2000
   17.5327   -4.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1038   -4.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9616   -4.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2472   -2.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5327   -4.1620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8183   -3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2472   -3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006372

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m0/s1

> <INCHI_KEY>
RBNPOMFGQQGHHO-REOHCLBHSA-N

> <FORMULA>
C3H6O4

> <MOLECULAR_WEIGHT>
106.0773

> <EXACT_MASS>
106.02660868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.939794088251016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropanoic acid

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-1.5187394846666669

> <ALOGPS_LOGS>
0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.495349861440904

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4186061267841343

> <JCHEM_PKA_STRONGEST_BASIC>
-3.042760876836586

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
20.383499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-glycerate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006372

> <GENERIC_NAME>
L-Glyceric acid

> <SYNONYMS>
(2S)-2,3-dihydroxy-Propanoate; (2S)-2,3-dihydroxy-Propanoic acid; (S)-2,3-dihydroxy-Propanoate; (S)-2,3-dihydroxy-Propanoic acid; (S)-2,3-Dihydroxypropanoate; (S)-2,3-Dihydroxypropanoic acid; (S)-Glycerate; (S)-Glyceric acid; L-glycerate

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