Fructose-6-phosphate.mol
Mrv1652309032023532D
16 15 0 0 0 0 999 V2000
-2.8322 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0072 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7697 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3572 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7697 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4678 -0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8803 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8803 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5947 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0072 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 0.7145 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.4033 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7053 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5303 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8322 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 4 1 1 0 0 0
3 5 1 0 0 0 0
5 6 1 1 0 0 0
5 7 1 0 0 0 0
7 8 1 1 0 0 0
7 9 1 0 0 0 0
10 11 2 0 0 0 0
3 10 1 0 0 0 0
2 10 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
9 14 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000047
> <DATABASE_NAME>
M2MDB
> <SMILES>
OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
> <INCHI_KEY>
GSXOAOHZAIYLCY-HSUXUTPPSA-N
> <FORMULA>
C6H13O9P
> <MOLECULAR_WEIGHT>
260.1358
> <EXACT_MASS>
260.029718526
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
20.778740900510897
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-1.86
> <JCHEM_LOGP>
-3.3905979233333325
> <ALOGPS_LOGS>
-1.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.5166974376372915
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4909754207196326
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3276329057572926
> <JCHEM_POLAR_SURFACE_AREA>
164.75
> <JCHEM_REFRACTIVITY>
48.4347
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.32e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
D-fructose 6-phosphate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB00124
> <GENERIC_NAME>
Fructose 6-phosphate
$$$$