Mrv1533007131513482D
17 17 0 0 1 0 999 V2000
-1.7136 -1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9067 -1.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0198 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2415 -0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1913 1.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9952 -1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6517 -0.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 1.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1673 1.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6830 0.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
5 3 1 1 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 4 1 6 0 0 0
8 7 1 0 0 0 0
9 3 1 0 0 0 0
10 4 1 0 0 0 0
6 11 1 6 0 0 0
7 12 1 1 0 0 0
13 2 1 0 0 0 0
8 13 1 1 0 0 0
14 5 1 0 0 0 0
14 8 1 0 0 0 0
5 15 1 6 0 0 0
6 16 1 1 0 0 0
7 17 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0303035
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@]1(O)[C@@]([H])(CO)O[C@@](CO)(OCC)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C8H16O6/c1-2-13-8(4-10)7(12)6(11)5(3-9)14-8/h5-7,9-12H,2-4H2,1H3/t5-,6-,7+,8-/m1/s1
> <INCHI_KEY>
KQQFKZUGBOQKLW-OOJXKGFFSA-N
> <FORMULA>
C8H16O6
> <MOLECULAR_WEIGHT>
208.21
> <EXACT_MASS>
208.094688235
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
20.24224685898207
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
> <ALOGPS_LOGP>
-1.66
> <JCHEM_LOGP>
-1.7580648596666677
> <ALOGPS_LOGS>
0.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.39408124076039
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.090261756606555
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814326454623936
> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001
> <JCHEM_REFRACTIVITY>
45.8606
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.27e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
> <JCHEM_VEBER_RULE>
0
$$$$