Structure Database (LMSD)
Common Name
Isovitexin 7-O-beta-[6'''-O-(E)-p-feruloyl]glucoside
Systematic Name
Synonyms
- 6'''-Feruloylsaponarin
No other lipid differing only in stereochemistry/bond geometry found
3D model of Isovitexin 7-O-beta-[6'''-O-(E)-p-feruloyl]glucoside
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
QPRAHMMZLWQOGS-NHAACEIVSA-N
InChi (Click to copy)
InChI=1S/C37H38O18/c1-50-21-10-15(2-8-18(21)40)3-9-26(42)51-14-25-30(44)33(47)35(49)37(55-25)54-23-12-22-27(19(41)11-20(52-22)16-4-6-17(39)7-5-16)31(45)28(23)36-34(48)32(46)29(43)24(13-38)53-36/h2-12,24-25,29-30,32-40,43-49H,13-14H2,1H3/b9-3+/t24-,25-,29-,30-,32+,33+,34-,35-,36+,37-/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=CC(=O)C2C(O)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=C(OC)C=4)=O)O3)=CC=2O1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
6
Aromatic Rings
4
Rotatable Bonds
11
Van der Waals Molecular Volume
654.80
Topological Polar Surface Area
299.87
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
18
logP
3.59
Molar Refractivity
191.63
Admin
Created at
-
Updated at
7th Oct 2021