Mrv1652307301919592D
34 36 0 0 1 0 999 V2000
15.2624 -11.3311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9804 -10.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5480 -10.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2624 -12.1561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6915 -11.3311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8335 -11.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9804 -12.5702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5480 -12.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4059 -10.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6915 -12.1561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1121 -11.7419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9804 -13.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1169 -10.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4059 -12.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4011 -11.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1121 -12.5702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8347 -10.9134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6832 -11.7419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4011 -12.9810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8300 -13.0635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8383 -11.7383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5458 -10.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6832 -12.5702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9687 -11.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4011 -13.8058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5527 -12.1491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1238 -12.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2637 -10.9100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
10.9687 -12.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2542 -11.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2672 -11.7350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5527 -12.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9782 -10.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9851 -12.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 1 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 1 0 0 0
5 9 1 6 0 0 0
5 10 1 0 0 0 0
11 6 1 6 0 0 0
7 12 1 1 0 0 0
9 13 1 0 0 0 0
10 14 1 6 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
17 13 1 1 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 6 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 1 0 0 0
19 25 1 1 0 0 0
21 26 1 0 0 0 0
21 27 1 6 0 0 0
22 28 1 0 0 0 0
23 29 1 1 0 0 0
24 30 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 1 0 0 0
28 33 1 4 0 0 0
31 34 1 6 0 0 0
7 10 1 0 0 0 0
19 23 1 0 0 0 0
28 31 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019338
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
> <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/t4-,5-,6-,7+,8-,9+,10+,11+,12+,13-,14-,15-,16?,17+,18+/m1/s1
> <INCHI_KEY>
FBJQEBRMDXPWNX-SMGIPPFUSA-N
> <FORMULA>
C18H32O16
> <MOLECULAR_WEIGHT>
504.4371
> <EXACT_MASS>
504.169034976
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
66
> <JCHEM_AVERAGE_POLARIZABILITY>
46.28074266450089
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4S,5S,6R)-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
> <JCHEM_LOGP>
-6.474210509333335
> <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>
100.75
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,6R)-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-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>
FDB019338
> <GENERIC_NAME>
Manninotriose
$$$$