Mrv0541 02241216302D
24 25 0 0 1 0 999 V2000
-1.5950 -0.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 -0.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3575 0.6981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4675 0.6981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8800 1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 -0.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7050 -0.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4675 -0.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8800 -1.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 -0.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7700 -1.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5950 -1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 2.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1825 3.5560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0076 3.5560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4201 2.8415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0076 2.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1825 2.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7700 1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4200 1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2451 2.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4200 4.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 4.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1825 4.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 19 1 1 0 0 0
3 4 1 0 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
6 7 1 6 0 0 0
6 8 1 0 0 0 0
8 9 1 6 0 0 0
8 10 1 0 0 0 0
2 10 1 0 0 0 0
10 11 1 1 0 0 0
11 12 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
13 18 1 0 0 0 0
18 19 1 1 0 0 0
17 20 1 6 0 0 0
16 21 1 1 0 0 0
15 22 1 1 0 0 0
14 23 1 1 0 0 0
23 24 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013991
> <DATABASE_NAME>
foodb
> <SMILES>
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C13H24O11/c1-22-11-7(18)6(17)8(19)12(10(11)21)24-13-9(20)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6-,7+,8+,9-,10+,11-,12+,13+/m1/s1
> <INCHI_KEY>
WFSVEMFCPALUBB-DVLBVPSGSA-N
> <FORMULA>
C13H24O11
> <MOLECULAR_WEIGHT>
356.3231
> <EXACT_MASS>
356.13186161
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
32.67368899999373
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,3S,4R,5S,6S)-4-methoxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol
> <ALOGPS_LOGP>
-2.38
> <JCHEM_LOGP>
-4.909718794
> <ALOGPS_LOGS>
0.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.52943141170369
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.012390205947442
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565299908
> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997
> <JCHEM_REFRACTIVITY>
72.9395
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.03e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4R,5S,6S)-4-methoxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013991
> <GENERIC_NAME>
Galactopinitol B
$$$$