Mrv1652309042000292D          

 11 10  0  0  0  0            999 V2000
10018.431310018.7965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10018.431310017.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.146710017.5560    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10018.733810016.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.863210017.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.559610016.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.716110019.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.000810018.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.716110020.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.146710019.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.863210018.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000626

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1

> <INCHI_KEY>
GXIURPTVHJPJLF-UWTATZPHSA-N

> <FORMULA>
C3H7O7P

> <MOLECULAR_WEIGHT>
186.0572

> <EXACT_MASS>
185.99293909

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.363889103214117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-hydroxy-2-(phosphonooxy)propanoic acid

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-1.642305516

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.483549412336347

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8080623457428864

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0640832510433764

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
31.2564

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-2-phosphoglycerate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB04129

> <GENERIC_NAME>
2-Phospho-D-glyceric acid

$$$$