Structure Database (LMSD)
Common Name
Isomollupentin 7-O-glucoside-2''-O-xyloside
Systematic Name
Synonyms
3D model of Isomollupentin 7-O-glucoside-2''-O-xyloside
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
KRNULZZOBAWHRO-ASRMMKQASA-N
InChi (Click to copy)
InChI=1S/C31H36O18/c32-7-18-23(39)25(41)27(43)31(48-18)47-17-6-16-19(12(34)5-15(46-16)10-1-3-11(33)4-2-10)24(40)20(17)28-29(22(38)14(36)8-44-28)49-30-26(42)21(37)13(35)9-45-30/h1-6,13-14,18,21-23,25-33,35-43H,7-9H2/t13-,14+,18-,21+,22+,23-,25+,26-,27-,28+,29-,30+,31-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@@H]([C@@H](O)[C@@H](O)CO1)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)CO1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
6
Aromatic Rings
3
Rotatable Bonds
7
Van der Waals Molecular Volume
575.10
Topological Polar Surface Area
305.10
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
18
logP
1.86
Molar Refractivity
166.71
Admin
Created at
-
Updated at
23rd Dec 2021