Mrv1533007131513392D
18 17 0 0 1 0 999 V2000
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6368 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9224 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2211 -1.4289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2079 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3645 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -0.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9224 -0.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 -0.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9224 -1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 -1.8414 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 0 0 0 0
7 5 1 0 0 0 0
7 6 1 0 0 0 0
8 1 1 0 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 6 2 0 0 0 0
7 14 1 6 0 0 0
3 15 1 6 0 0 0
4 16 1 1 0 0 0
5 17 1 1 0 0 0
7 18 1 6 0 0 0
M END
> <DATABASE_ID>
FDB005249
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](O)(CO)C(=O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-5,7-12,14H,1-2H2/t3-,4-,5-,7-/m1/s1
> <INCHI_KEY>
INYHXAFWZQXELF-FNKGTGPASA-N
> <FORMULA>
C7H14O7
> <MOLECULAR_WEIGHT>
210.182
> <EXACT_MASS>
210.073952791
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
18.943444036301972
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R,5R,6R)-1,2,4,5,6,7-hexahydroxyheptan-3-one
> <ALOGPS_LOGP>
-2.52
> <JCHEM_LOGP>
-3.7451776163333332
> <ALOGPS_LOGS>
-0.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.048423309925763
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.381484728362855
> <JCHEM_PKA_STRONGEST_BASIC>
-2.974501181513843
> <JCHEM_POLAR_SURFACE_AREA>
138.45
> <JCHEM_REFRACTIVITY>
43.599399999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.04e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-1,2,4,5,6,7-hexahydroxyheptan-3-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB005249
> <GENERIC_NAME>
Crocose
$$$$