Mrv0541 02231220372D          

  8  7  0  0  1  0            999 V2000
   17.1758   -4.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7468   -4.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8903   -2.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3193   -3.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1758   -4.1622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4613   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8903   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6047   -4.1622    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  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006293

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1

> <INCHI_KEY>
UQPHVQVXLPRNCX-VKHMYHEASA-N

> <FORMULA>
C4H8O4

> <MOLECULAR_WEIGHT>
120.1039

> <EXACT_MASS>
120.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.94553123180285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-1,3,4-trihydroxybutan-2-one

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-2.006362008

> <ALOGPS_LOGS>
0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.997778870716175

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.324061017235788

> <JCHEM_PKA_STRONGEST_BASIC>
-3.007998424996587

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
25.636799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-erythrulose

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006293

> <GENERIC_NAME>
L-Erythrulose

> <SYNONYMS>
(3S)-1,3,4-trihydroxybutan-2-one; L-glycero-tetrulose

$$$$