
  Mrv0541 02231218282D          

  7  6  0  0  0  0            999 V2000
    9.5122  -10.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3701  -10.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6557  -12.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2267  -11.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9412  -10.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2267  -12.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6557  -11.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB00357

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)

> <INCHI_KEY>
WHBMMWSBFZVSSR-UHFFFAOYSA-N

> <FORMULA>
C4H8O3

> <MOLECULAR_WEIGHT>
104.1045

> <EXACT_MASS>
104.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.00533739868091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-0.38700599933333335

> <ALOGPS_LOGS>
0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.695695082377142

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.406291419798768

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6205133689113183

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
23.4641

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3 hydroxybutyrate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB00357

> <GENERIC_NAME>
3-Hydroxybutyric acid

> <SYNONYMS>
3-Hydroxy-butanoate; 3-Hydroxy-butanoic acid; 3-Hydroxy-butyrate; 3-Hydroxy-butyric acid; 3-Hydroxybutanoate; 3-Hydroxybutanoic acid; 3-Hydroxybutyrate; 3-Hydroxybutyric acid; 3-OH-butyric acid; b-Hydroxy-N-butyrate; b-Hydroxy-N-butyric acid; b-Hydroxybutanoate; b-Hydroxybutanoic acid; b-Hydroxybutyrate; b-Hydroxybutyric acid; beta-Hydroxy-N-butyrate; beta-Hydroxy-N-butyric acid; beta-Hydroxybutanoate; beta-Hydroxybutanoic acid; beta-Hydroxybuttersaeure; beta-Hydroxybutyrate; beta-Hydroxybutyric acid; Biopol; DL-3-Hydroxybutyrate; DL-3-Hydroxybutyric acid; DL-b-Hydroxybutyric acid; DL-beta-Hydroxybutyric acid

$$$$
