Mrv1652309042000202D          

 15 14  0  0  0  0            999 V2000
 9997.4964 9998.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2108 9997.9953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9246 9998.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6403 9997.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3560 9998.4073    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9435 9999.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0718 9997.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7686 9999.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2108 9997.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7818 9997.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0673 9998.4073    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4808 9999.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3507 9997.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6558 9999.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4964 9999.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003531

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@H](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)/t2-/m1/s1

> <INCHI_KEY>
LJQLQCAXBUHEAZ-UWTATZPHSA-N

> <FORMULA>
C3H8O10P2

> <MOLECULAR_WEIGHT>
266.0371

> <EXACT_MASS>
265.9592695

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.00936559109086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R)-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>
1.6114650905706243

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0092438942915392

> <JCHEM_PKA_STRONGEST_BASIC>
-4.186154544612546

> <JCHEM_POLAR_SURFACE_AREA>
170.81999999999996

> <JCHEM_REFRACTIVITY>
42.4161

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bisphospho-D-glycerate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23141

> <GENERIC_NAME>
3-phospho-D-glyceroyl phosphate

$$$$