Mrv1652309042000222D
16 16 0 0 1 0 999 V2000
-1.8588 1.2102 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.0330 1.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6845 1.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8708 0.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8708 2.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1381 -0.0030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1472 -0.8198 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8498 0.4144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8648 -1.2281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5555 -1.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5705 0.0120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.5764 -0.8107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8708 -2.0509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2791 0.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2942 -1.2191 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
1 4 1 0 0 0 0
1 5 2 0 0 0 0
2 6 1 0 0 0 0
7 6 1 1 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 6 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 1 0 0 0
12 15 1 4 0 0 0
13 16 1 6 0 0 0
12 13 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00947
> <DATABASE_NAME>
YMDB
> <SMILES>
OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1
> <INCHI_KEY>
NBSCHQHZLSJFNQ-GASJEMHNSA-N
> <FORMULA>
C6H13O9P
> <MOLECULAR_WEIGHT>
260.1358
> <EXACT_MASS>
260.029718526
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
21.0042642444784
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-2.06
> <JCHEM_LOGP>
-3.056105249333333
> <ALOGPS_LOGS>
-0.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.248752256962443
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.222936327751123
> <JCHEM_PKA_STRONGEST_BASIC>
-3.64935696086094
> <JCHEM_POLAR_SURFACE_AREA>
156.91
> <JCHEM_REFRACTIVITY>
46.796299999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.14e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
glucose 6-phosphate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00947
> <GENERIC_NAME>
Glucose 6-phosphate
> <SYNONYMS>
a-D-glucose 6- phosphate; alpha-D-glucose 6- phosphate; alpha-D-glucose 6-phosphate; alpha-D-Hexose 6-phosphate; D-Glucose 6-phosphate; D-Glucose-6-dihydrogen phosphate; D-Hexose 6-phosphate; D(+)-Glucopyranose 6-phosphate; Glucose 6-phosphate; Glucose 6-phosphic acid; Glucose-6-phosphate; Robison ester
$$$$