Mrv1652303082008142D          

 11 10  0  0  0  0            999 V2000
    9.6785   -3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   -4.1072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9668   -4.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6785   -2.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1093   -3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   -4.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8250   -4.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394   -2.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539   -4.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394   -3.6947    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7530   -4.4916    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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00208

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/t4-/m0/s1

> <INCHI_KEY>
OKYHYXLCTGGOLM-BYPYZUCNSA-N

> <FORMULA>
C4H9O6P

> <MOLECULAR_WEIGHT>
184.0844

> <EXACT_MASS>
184.013674532

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.379791410155622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-oxobutoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-1.3126799933333335

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.415057530560526

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.388886854275381

> <JCHEM_PKA_STRONGEST_BASIC>
-3.847198471680728

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
34.8075

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-oxobutoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00208

> <GENERIC_NAME>
(2S)-2-Hydroxy-3-oxobutyl phosphate

> <SYNONYMS>
(3S)-3-hydroxy-4-(phosphonooxy)butan-2-one; (S)-3-hydroxy-4-(phosphonooxy)-2-butanone; 1-deoxy-L-glycero-tetrulose 4-phosphate; 3,4-Dhbp; 3,4-Dihydroxy-2-butanone-4-phosphate; L-3,4-dihydroxybutan-2-one 4-phosphate

$$$$