Mrv1909 02132017412D          

 10  9  0  0  0  0            999 V2000
    0.7145   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4291    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.2062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  8  1  6  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02515

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1

> <INCHI_KEY>
AWUCVROLDVIAJX-GSVOUGTGSA-N

> <FORMULA>
C3H9O6P

> <MOLECULAR_WEIGHT>
172.0737

> <EXACT_MASS>
172.013674532

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8541039603400147

> <JCHEM_AVERAGE_POLARIZABILITY>
13.581834516868902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-dihydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-1.9625800539999998

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.533552281214719

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5077547010974535

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968964717967575

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
31.389

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-3-phenyllactic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02515

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01531

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
sn-glycerol 3-phosphate

> <SYNONYMS>
(R)-glycerol 1-phosphate; D-(glycerol 1-phosphate); D-Glycerol 1-phosphate; Glycerol-3-phosphate; Glycerophosphoric acid; L-(glycerol 3-phosphate); Phosphoric acid mono-((R)-2,3-dihydroxy-propyl) ester; Phosphorsäure-mono-((R)-2,3-dihydroxy-propylester); sn-Glycerol 3-phosphate

$$$$