Mrv1652305171801272D          

 15 14  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.7125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12  5  1  0  0  0  0
 13  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00270

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)

> <INCHI_KEY>
LJQLQCAXBUHEAZ-UHFFFAOYSA-N

> <FORMULA>
C3H8O10P2

> <MOLECULAR_WEIGHT>
266.0371

> <EXACT_MASS>
265.9592695

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.041428701774514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[2-hydroxy-3-(phosphonooxy)propanoyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-2.2961706616666664

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.6114650905706234

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0092438942915383

> <JCHEM_PKA_STRONGEST_BASIC>
-4.186154544612546

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
42.41609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bisphosphoglycerate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00270

> <GENERIC_NAME>
Glyceric acid 1,3-biphosphate

> <SYNONYMS>
1,3-Biphosphoglycerate; 1,3-Biphosphoglyceric acid; 1,3-bis-phosphoglycerate; 1,3-Bisphosphoglycerate; 1,3-diphosphateglycerate; 1,3-Diphosphoglycerate; 13-DPG; 2-hydroxy-3-(phosphonooxy)-Propanoate; 2-hydroxy-3-(phosphonooxy)-Propanoic acid; 2-hydroxy-3-(phosphonooxy)-Propanoic acid 1-anhydride with phosphorate; 2-hydroxy-3-(phosphonooxy)-Propanoic acid 1-anhydride with phosphoric acid; 3-P-glyceroyl-P; 3-Phospho-D-glyceroyl phosphate; 3-phospho-D-glyceroyl-phosphate; 3-Phosphoglyceroyl phosphate; 3-phosphoglyceroyl-P; 3-phosphoglyceroyl-phosphate; DPG; Glycerate 1,3-Biphosphate; glycerate 1,3-bisphosphate; glycerate 1,3-diphosphate; Glyceric acid 1,3-biphosphate; Glyceric acid 1,3-biphosphic acid; P-glyceroyl-P; Phosphoglyceroyl-P

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