Mrv0541 06081214512D
16 16 0 0 1 0 999 V2000
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 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 2 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
0.0000 0.0000 0.0000 C 0 0 2 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
0.0000 0.8250 0.0000 C 0 0 1 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
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 6 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
4 11 1 0 0 0 0
11 12 1 6 0 0 0
11 13 1 0 0 0 0
13 14 1 6 0 0 0
13 15 1 0 0 0 0
2 15 1 0 0 0 0
15 16 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0034220
> <DATABASE_NAME>
MIME
> <SMILES>
O[C@@H]1O[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-FPRJBGLDSA-N
> <FORMULA>
C6H13O9P
> <MOLECULAR_WEIGHT>
260.1358
> <EXACT_MASS>
260.029718526
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
20.976583493010644
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,4S,5R,6R)-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>
β-D-galactose 6-phosphate
> <JCHEM_VEBER_RULE>
0
$$$$