Mrv0541 05061311222D
32 34 0 0 0 0 999 V2000
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -7.4250 0.0000 C 0 0 0 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
4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 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
3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -7.8375 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
5.0013 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -7.4250 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
4.2868 -4.9500 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
2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 10 1 0 0 0 0
14 8 1 0 0 0 0
14 12 1 0 0 0 0
15 9 1 0 0 0 0
15 13 1 0 0 0 0
16 12 1 0 0 0 0
17 11 1 0 0 0 0
18 13 1 0 0 0 0
19 3 1 0 0 0 0
20 7 1 0 0 0 0
21 8 1 0 0 0 0
22 9 1 0 0 0 0
23 10 1 0 0 0 0
24 11 1 0 0 0 0
25 12 1 0 0 0 0
26 13 1 0 0 0 0
27 16 1 0 0 0 0
28 5 1 0 0 0 0
28 16 1 0 0 0 0
29 4 1 0 0 0 0
29 17 1 0 0 0 0
30 6 1 0 0 0 0
30 18 1 0 0 0 0
31 14 1 0 0 0 0
31 18 1 0 0 0 0
32 15 1 0 0 0 0
32 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019385
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OC2C(O)C(CO)OC(OC3C(O)C(C)OC(O)C3O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C18H32O14/c1-4-7(20)10(23)11(24)17(29-4)32-15-9(22)6(3-19)30-18(13(15)26)31-14-8(21)5(2)28-16(27)12(14)25/h4-27H,3H2,1-2H3
> <INCHI_KEY>
JUZCTRWLASLKLG-UHFFFAOYSA-N
> <FORMULA>
C18H32O14
> <MOLECULAR_WEIGHT>
472.4383
> <EXACT_MASS>
472.179205732
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
45.08867206473414
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(2,3,5-trihydroxy-6-methyloxan-4-yl)oxy]oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-2.06
> <JCHEM_LOGP>
-4.380390576
> <ALOGPS_LOGS>
-0.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.966678607356036
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.219203668781695
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089745888
> <JCHEM_POLAR_SURFACE_AREA>
228.21999999999994
> <JCHEM_REFRACTIVITY>
97.66260000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.96e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(2,3,5-trihydroxy-6-methyloxan-4-yl)oxy]oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019385
> <GENERIC_NAME>
alpha-L-Rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-L-fucose
$$$$