Mrv1652309042000292D
20 20 0 0 0 0 999 V2000
0.5582 1.0063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1562 1.4188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5582 0.1812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2727 -0.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8707 0.1812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5852 -0.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1562 -0.2313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1562 -1.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8707 1.0063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5852 1.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2997 1.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1246 1.8313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1246 0.1813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1246 1.0063 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.9497 1.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2727 1.4188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0977 2.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0977 0.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0977 1.4188 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.9227 1.4188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 9 1 0 0 0 0
2 1 1 0 0 0 0
9 5 1 0 0 0 0
5 7 1 0 0 0 0
7 3 1 0 0 0 0
3 1 1 0 0 0 0
1 16 1 6 0 0 0
3 4 1 6 0 0 0
5 6 1 6 0 0 0
7 8 1 1 0 0 0
9 10 1 1 0 0 0
10 11 1 0 0 0 0
11 14 1 0 0 0 0
14 12 2 0 0 0 0
14 13 1 0 0 0 0
14 15 1 0 0 0 0
16 19 1 0 0 0 0
19 17 2 0 0 0 0
19 18 1 0 0 0 0
19 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023185
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H](OP(O)(O)=O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1
> <INCHI_KEY>
RWHOZGRAXYWRNX-VFUOTHLCSA-N
> <FORMULA>
C6H14O12P2
> <MOLECULAR_WEIGHT>
340.1157
> <EXACT_MASS>
339.996048936
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
24.959614359562895
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-1.65
> <JCHEM_LOGP>
-3.1796712806666663
> <ALOGPS_LOGS>
-1.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.4915079093370291
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8867658416836726
> <JCHEM_PKA_STRONGEST_BASIC>
-3.649397555635149
> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997
> <JCHEM_REFRACTIVITY>
57.669200000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.60e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023185
> <GENERIC_NAME>
alpha-D-Glucose-1,6-bisphosphate
$$$$