Mrv1652309042000132D          

 11 10  0  0  0  0            999 V2000
   26.0261  -21.4788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.7406  -21.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1695  -20.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3116  -21.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6136  -20.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5985  -21.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4386  -22.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8841  -22.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4551  -21.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1695  -21.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8841  -21.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022255

> <DATABASE_NAME>
foodb

> <SMILES>
OC(COP(O)(O)=O)C(O)=O

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

> <INCHI_KEY>
OSJPPGNTCRNQQC-UHFFFAOYSA-N

> <FORMULA>
C3H7O7P

> <MOLECULAR_WEIGHT>
186.0572

> <EXACT_MASS>
185.99293909

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.290097380266747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-1.642305516

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4930984077105847

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3022122249394052

> <JCHEM_PKA_STRONGEST_BASIC>
-4.151933713507117

> <JCHEM_POLAR_SURFACE_AREA>
124.28999999999999

> <JCHEM_REFRACTIVITY>
31.256400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphoglycerate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022255

> <GENERIC_NAME>
3-Phosphoglyceric acid

$$$$