Mrv1652304032018332D
29 30 0 0 0 0 999 V2000
4.3521 3.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2526 -1.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5887 0.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5738 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5675 2.8009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0811 -1.1163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9000 3.2858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6331 -0.5032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2326 2.8009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2206 0.2113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4875 2.0163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4137 0.0398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5236 3.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0372 -2.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1762 -0.6747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9000 4.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4536 -0.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4480 3.0558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5562 0.9650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6805 1.8447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3274 0.8602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3125 2.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3274 -0.7807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4100 3.6107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9030 -1.0444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4627 3.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1744 -1.1258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1035 3.6157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0445 0.2545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 1 0 0 0
6 2 1 1 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 4 1 6 0 0 0
11 9 1 0 0 0 0
12 3 1 1 0 0 0
12 10 1 0 0 0 0
13 1 1 0 0 0 0
14 2 1 0 0 0 0
15 3 1 0 0 0 0
7 16 1 6 0 0 0
8 17 1 6 0 0 0
9 18 1 1 0 0 0
10 19 1 1 0 0 0
11 20 1 1 0 0 0
21 4 1 0 0 0 0
12 21 1 6 0 0 0
22 5 1 0 0 0 0
22 11 1 0 0 0 0
23 6 1 0 0 0 0
23 12 1 0 0 0 0
5 24 1 6 0 0 0
6 25 1 6 0 0 0
7 26 1 1 0 0 0
8 27 1 1 0 0 0
9 28 1 6 0 0 0
10 29 1 6 0 0 0
M END
> <DATABASE_ID>
LMDB00862
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@]1(O)[C@@]([H])(CO)O[C@](O)(CO[C@@]2(CO)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1
> <INCHI_KEY>
WOHYVFWWTVNXTP-IYDDCBTQSA-N
> <FORMULA>
C12H22O11
> <MOLECULAR_WEIGHT>
342.2965
> <EXACT_MASS>
342.116211546
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
31.35180516224637
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4S,5R)-2-({[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-5-(hydroxymethyl)oxolane-2,3,4-triol
> <ALOGPS_LOGP>
-2.80
> <JCHEM_LOGP>
-4.354295063666667
> <ALOGPS_LOGS>
0.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.008159224268773
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.261536610952378
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814289697182543
> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997
> <JCHEM_REFRACTIVITY>
69.2115
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.31e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R)-2-({[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-5-(hydroxymethyl)oxolane-2,3,4-triol
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00862
> <GENERIC_NAME>
beta-D-Fructofuranosyl-(2,1)-beta-D-Fructofuranose
$$$$