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>
YMDB00672
> <DATABASE_NAME>
YMDB
> <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
> <YMDB_ID>
YMDB00672
> <GENERIC_NAME>
3-phospho-D-glyceroyl dihydrogen phosphate
> <SYNONYMS>
(R)-2-Hydroxy-3-(phosphonooxy)-1-monoanhydride with phosphoric propanoic acid; 1,3-bis-phosphoglycerate; 1,3-Bisphospho-D-glycerate; 1,3-bisphosphoglycerate; 3-phospho-d-glyceroyl phosphate
$$$$