Mrv1652309042000212D          

 15 14  0  0  0  0            999 V2000
 9977.9027 9978.9777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9978.6164 9979.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.9027 9978.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9977.1870 9979.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.3308 9978.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9977.1870 9977.7385    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9976.4734 9978.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9977.1870 9980.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.0452 9979.3881    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9977.5995 9977.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9976.4734 9978.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9976.7745 9977.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9979.6338 9980.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.7638 9978.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4588 9980.1059    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  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022538

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1

> <INCHI_KEY>
XOHUEYCVLUUEJJ-UWTATZPHSA-N

> <FORMULA>
C3H8O10P2

> <MOLECULAR_WEIGHT>
266.0371

> <EXACT_MASS>
265.9592695

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.962596431968947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-1.765871547333333

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.2497332376712151

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4809321990127331

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
42.1293

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphosphoglycerate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022538

> <GENERIC_NAME>
2,3-Diphosphoglyceric acid

$$$$