Mrv1652306222023422D
21 21 0 0 1 0 999 V2000
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 1 1 0 0 0 0
3 8 1 6 0 0 0
4 9 1 6 0 0 0
5 10 1 6 0 0 0
14 2 1 0 0 0 0
14 6 1 0 0 0 0
15 6 1 0 0 0 0
16 11 1 0 0 0 0
16 12 1 0 0 0 0
16 13 2 0 0 0 0
16 15 1 0 0 0 0
2 17 1 6 0 0 0
3 18 1 1 0 0 0
4 19 1 6 0 0 0
5 20 1 1 0 0 0
21 6 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00288
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)OC([H])(OP(O)(O)=O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1
> <INCHI_KEY>
HXXFSFRBOHSIMQ-GASJEMHNSA-N
> <FORMULA>
C6H13O9P
> <MOLECULAR_WEIGHT>
260.1358
> <EXACT_MASS>
260.029718526
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
20.65211339715654
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-2.00
> <JCHEM_LOGP>
-3.056105249333333
> <ALOGPS_LOGS>
-0.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.218893458242332
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1553718480897146
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995814615806
> <JCHEM_POLAR_SURFACE_AREA>
156.91
> <JCHEM_REFRACTIVITY>
46.796299999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.23e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
glucose 1-phosphate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00288
> <GENERIC_NAME>
Glucose 1-phosphate
> <SYNONYMS>
a-D-Glucopyranosyl phosphate; a-D-Glucose 1-phosphate; alpha-D-Glucopyranosyl phosphate; alpha-D-Glucose 1-phosphate; alpha-d-glucose-1-phosphate; alpha-delta-Glucopyranosyl phosphate; alpha-delta-Glucose 1-phosphate; alpha-delta-glucose-1-phosphate; Cori ester; D-Glucopyranose 1-phosphate; D-glucose 1-phosphate; D-glucose-1-P; D-Glucose-1-phosphate; delta-Glucopyranose 1-phosphate; delta-glucose 1-phosphate; delta-glucose-1-P; delta-Glucose-1-phosphate; Glucose 1-phosphate; Glucose 1-phosphic acid; Glucose monophosphate; Glucose-1-phosphate; glucose-1P
$$$$