Mrv0541 05061304542D
30 32 0 0 0 0 999 V2000
1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 2 0 0 0 0
9 4 2 0 0 0 0
9 5 1 0 0 0 0
10 7 1 0 0 0 0
11 6 1 0 0 0 0
11 9 1 0 0 0 0
12 8 1 0 0 0 0
13 10 1 0 0 0 0
14 12 1 0 0 0 0
15 14 1 0 0 0 0
16 13 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 6 3 0 0 0 0
21 10 1 0 0 0 0
22 13 1 0 0 0 0
23 14 1 0 0 0 0
24 15 1 0 0 0 0
25 16 1 0 0 0 0
26 17 1 0 0 0 0
27 7 1 0 0 0 0
27 18 1 0 0 0 0
28 8 1 0 0 0 0
28 18 1 0 0 0 0
29 11 1 0 0 0 0
29 19 1 0 0 0 0
30 12 1 0 0 0 0
30 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001146
> <DATABASE_NAME>
foodb
> <SMILES>
OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2
> <INCHI_KEY>
YYYCJNDALLBNEG-UHFFFAOYSA-N
> <FORMULA>
C19H25NO10
> <MOLECULAR_WEIGHT>
427.4025
> <EXACT_MASS>
427.147846025
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
42.12005427036402
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-phenyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetonitrile
> <ALOGPS_LOGP>
-1.10
> <JCHEM_LOGP>
-1.957551838
> <ALOGPS_LOGS>
-1.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.460062679952834
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.926552573786196
> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756
> <JCHEM_POLAR_SURFACE_AREA>
182.08999999999997
> <JCHEM_REFRACTIVITY>
96.54719999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.52e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
vicianin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001146
> <GENERIC_NAME>
Lucuminoside
$$$$