Erythronic acid.mol
  Mrv1652305231918522D          

  9  8  0  0  0  0            999 V2000
   -0.2063    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0311    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.7144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0312   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -1.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    1.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000613

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1

> <INCHI_KEY>
JPIJQSOTBSSVTP-PWNYCUMCSA-N

> <FORMULA>
C4H8O5

> <MOLECULAR_WEIGHT>
136.1033

> <EXACT_MASS>
136.037173366

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.68417031731118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3,4-trihydroxybutanoic acid

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-2.149074426666667

> <ALOGPS_LOGS>
0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.025178139889814

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4007287139451523

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981778620620938

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
26.346

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erythronic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000613

> <GENERIC_NAME>
Erythronic acid

> <SYNONYMS>
(R*,R*)-2,3,4-trihydroxy-Butanoate; (R*,R*)-2,3,4-trihydroxy-Butanoic acid; 2,3,4-trihydroxybutanoate; 2,3,4-trihydroxybutanoic acid; erythro-2,3,4-Trihydroxybutyrate; erythro-2,3,4-Trihydroxybutyric acid; Erythronate; Erythronic acid

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