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>
FDB022524
> <DATABASE_NAME>
foodb
> <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
> <FOODB_ID>
FDB022524
> <GENERIC_NAME>
Glyceric acid 1,3-biphosphate
$$$$