Mrv1652309042000322D          

 13 12  0  0  1  0            999 V2000
   14.8418   -9.3553    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.0130   -9.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6706   -9.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8381   -8.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8381  -10.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3017   -9.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -9.3591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8787   -9.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5826   -8.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1596   -9.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8750  -10.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4444   -9.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1559   -8.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00384

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/t2-/m1/s1

> <INCHI_KEY>
MZJFVXDTNBHTKZ-UWTATZPHSA-N

> <FORMULA>
C4H7O8P

> <MOLECULAR_WEIGHT>
214.0673

> <EXACT_MASS>
213.987853712

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.260088660826515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxy-2-oxo-4-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-1.3530858483333335

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.775362844628003

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3366600113332643

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9601866599060154

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
36.602399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-2-oxo-4-(phosphonooxy)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00384

> <GENERIC_NAME>
2-Oxo-3-hydroxy-4-phosphobutanoic acid

> <SYNONYMS>
(3R)-3-Hydroxy-2-oxo-4-phosphonooxybutanoate; (3R)-3-Hydroxy-2-oxo-4-phosphonooxybutanoic acid; 2-Oxo-3-hydroxy-4-phosphobutanoate; 2-Oxo-3-hydroxy-4-phosphobutanoic acid; alpha-Keto-3-hydroxy-4-phosphobutyrate

$$$$