Mrv1652305152100202D
29 29 0 0 1 0 999 V2000
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 1 0 0 0
7 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 1 1 0 0 0 0
13 2 1 0 0 0 0
14 3 1 0 0 0 0
4 15 1 1 0 0 0
7 16 1 1 0 0 0
8 17 1 6 0 0 0
9 18 1 6 0 0 0
10 19 1 6 0 0 0
5 20 1 6 0 0 0
11 20 1 1 0 0 0
21 6 1 0 0 0 0
21 11 1 0 0 0 0
4 22 1 1 0 0 0
5 23 1 6 0 0 0
6 24 1 6 0 0 0
7 25 1 6 0 0 0
8 26 1 1 0 0 0
9 27 1 6 0 0 0
10 28 1 1 0 0 0
11 29 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0004310
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](O)(CO)[C@]([H])(O)[C@@]([H])(CO)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C11H22O10/c12-1-4(15)7(16)5(2-13)20-11-10(19)9(18)8(17)6(3-14)21-11/h4-19H,1-3H2/t4-,5+,6+,7-,8+,9-,10+,11+/m0/s1
> <INCHI_KEY>
LKUUMZAPLBFPMK-RHUHEKDTSA-N
> <FORMULA>
C11H22O10
> <MOLECULAR_WEIGHT>
314.287
> <EXACT_MASS>
314.121296908
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
28.979482966466637
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4R)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentane-1,2,3,5-tetrol
> <ALOGPS_LOGP>
-3.03
> <JCHEM_LOGP>
-4.870519552333334
> <ALOGPS_LOGS>
0.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.788915631978597
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.125461797989301
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742106488469533
> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998
> <JCHEM_REFRACTIVITY>
64.8544
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.75e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentane-1,2,3,5-tetrol
> <JCHEM_VEBER_RULE>
0
$$$$