Mrv0541 08131209022D
33 34 0 0 0 0 999 V2000
-1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2868 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2868 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.0000 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
-4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 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
-2.4256 0.3627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3848 -3.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3276 0.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5690 -3.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 1 0 0 0
4 2 1 1 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 6 1 0 0 0 0
8 5 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 1 1 0 0 0 0
5 14 1 1 0 0 0
6 15 1 6 0 0 0
7 16 1 1 0 0 0
8 17 1 1 0 0 0
9 18 1 6 0 0 0
10 19 1 6 0 0 0
20 11 1 0 0 0 0
21 2 1 0 0 0 0
12 21 1 1 0 0 0
22 4 1 0 0 0 0
22 11 1 0 0 0 0
23 3 1 0 0 0 0
23 12 1 0 0 0 0
3 24 1 6 0 0 0
4 25 1 6 0 0 0
5 26 1 6 0 0 0
6 27 1 1 0 0 0
7 28 1 6 0 0 0
8 29 1 6 0 0 0
9 30 1 1 0 0 0
10 31 1 1 0 0 0
32 11 1 0 0 0 0
12 33 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB000553
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H]C1(O)O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12-/m1/s1
> <INCHI_KEY>
DLRVVLDZNNYCBX-VDGMBKLFSA-N
> <FORMULA>
C12H22O11
> <MOLECULAR_WEIGHT>
342.2965
> <EXACT_MASS>
342.116211546
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
31.121182472522037
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
> <ALOGPS_LOGP>
-3.00
> <JCHEM_LOGP>
-4.703374863666666
> <ALOGPS_LOGS>
0.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.133081366054801
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.248198780146973
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401
> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997
> <JCHEM_REFRACTIVITY>
68.3367
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.11e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
allolactose
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB04007
> <GENERIC_NAME>
Allolactose
$$$$