Mrv1652303082006182D
20 20 0 0 1 0 999 V2000
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7144 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 2 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
2.2414 0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5235 0.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7717 -0.4887 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.7111 -0.7752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -0.4125 0.0000 O 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
-0.7144 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 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
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 6 0 0 0
6 5 1 0 0 0 0
8 1 1 0 0 0 0
8 7 1 6 0 0 0
9 2 1 0 0 0 0
3 10 1 6 0 0 0
4 11 1 1 0 0 0
5 12 1 1 0 0 0
13 7 2 0 0 0 0
14 7 1 0 0 0 0
8 15 1 1 0 0 0
16 6 1 0 0 0 0
16 8 1 0 0 0 0
3 17 1 1 0 0 0
4 18 1 1 0 0 0
5 19 1 1 0 0 0
6 20 1 1 0 0 0
M CHG 1 14 -1
M END
> <DATABASE_ID>
MMDBc0051559
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(CO)[C@@]1([H])O[C@](O)(C[C@@]([H])(O)[C@@]1([H])O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/p-1/t3-,4-,5-,6-,8-/m1/s1
> <INCHI_KEY>
NNLZBVFSCVTSLA-HXUQBWEZSA-M
> <FORMULA>
C8H13O8
> <MOLECULAR_WEIGHT>
237.185
> <EXACT_MASS>
237.061590959
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
20.487564427970643
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylate
> <ALOGPS_LOGP>
-2.30
> <JCHEM_LOGP>
-2.6455673833333333
> <ALOGPS_LOGS>
0.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.111294812920784
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.890134275479364
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745201549719393
> <JCHEM_POLAR_SURFACE_AREA>
150.51
> <JCHEM_REFRACTIVITY>
57.5547
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.63e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$