Mrv0541 02241214262D
34 36 0 0 0 0 999 V2000
-1.7734 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9485 -0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7840 -1.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5263 -1.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2686 -1.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0417 -1.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0417 -2.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7006 -2.6393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4429 -2.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5255 -1.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8651 -0.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7832 -0.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5255 0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6081 1.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1859 -2.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4436 -2.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7014 -2.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7014 -3.5468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1228 0.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0417 1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7014 1.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7840 2.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0417 2.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4436 1.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1859 1.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9282 1.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 -1.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1852 -0.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1852 -0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 0.2472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4436 3.5468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4436 2.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1859 2.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9282 2.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
4 5 1 0 0 0 0
4 16 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 29 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
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 32 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 33 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018291
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2
> <INCHI_KEY>
FBJQEBRMDXPWNX-UHFFFAOYSA-N
> <FORMULA>
C18H32O16
> <MOLECULAR_WEIGHT>
504.4371
> <EXACT_MASS>
504.169034976
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
47.36740980859781
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
> <ALOGPS_LOGP>
-2.77
> <JCHEM_LOGP>
-6.474210509333335
> <ALOGPS_LOGS>
-0.12
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.963940020015963
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.21596650587982
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486679661074923
> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995
> <JCHEM_REFRACTIVITY>
100.74999999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.86e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018291
> <GENERIC_NAME>
beta-D-Galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-D-galactose
$$$$