Mrv1652307301919572D
23 23 0 0 1 0 999 V2000
-2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 1 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
-2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 O 0 0 0 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
-0.7145 0.4125 0.0000 O 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
8 6 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
5 11 1 0 0 0 0
11 7 1 0 0 0 0
10 12 1 0 0 0 0
13 1 2 0 0 0 0
14 2 1 0 0 0 0
15 3 1 0 0 0 0
4 16 1 6 0 0 0
5 17 1 1 0 0 0
7 18 1 6 0 0 0
8 19 1 1 0 0 0
9 20 1 1 0 0 0
10 21 1 6 0 0 0
6 22 1 0 0 0 0
12 22 1 0 0 0 0
11 23 1 6 0 0 0
12 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001151
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@@H](O)[C@H](OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11-,12?/m0/s1
> <INCHI_KEY>
DKXNBNKWCZZMJT-OBLHPIKJSA-N
> <FORMULA>
C12H22O11
> <MOLECULAR_WEIGHT>
342.297
> <EXACT_MASS>
342.116211528
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
30.885970135046765
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-{[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
> <JCHEM_LOGP>
-5.339196208666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.488729848268054
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.962942721522468
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565300154
> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998
> <JCHEM_REFRACTIVITY>
69.7589
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-{[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001151
> <GENERIC_NAME>
4-O-beta-D-Galactopyranosyl-D-galactose
$$$$