Mrv0541 02241201532D          

 12 11  0  0  0  0            999 V2000
   12.2575   -5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8450   -4.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0201   -4.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2575   -4.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8450   -3.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2575   -2.8303    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.9720   -3.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5430   -2.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6699   -2.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0824   -5.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4949   -6.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3198   -6.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00275

> <DATABASE_NAME>
YMDB

> <SMILES>
OP(O)(=O)OCC(=O)COC=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7O7P/c5-3-10-1-4(6)2-11-12(7,8)9/h3H,1-2H2,(H2,7,8,9)

> <INCHI_KEY>
IWFZHMQFZRLGDQ-UHFFFAOYSA-N

> <FORMULA>
C4H7O7P

> <MOLECULAR_WEIGHT>
198.0679

> <EXACT_MASS>
197.99293909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.720274636898598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(formyloxy)-2-oxopropoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-1.2593556126666665

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.218634733336706

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1885405984363047

> <JCHEM_PKA_STRONGEST_BASIC>
-6.824718193596055

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
35.1331

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(formyloxy)-2-oxopropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00275

> <GENERIC_NAME>
Dihydroxyacetone phosphate acyl ester

> <SYNONYMS>
1-acyl-glycerone 3-phosphate; 1-acylglycerone 3-phosphate; 1-acylglycerone 3-phosphates; Acylglycerone phosphate

$$$$