Structure Database (LMSD)
Common Name
Isocaviunin 7-O-glucoside
Systematic Name
Synonyms
- Isocaviudin
3D model of Isocaviunin 7-O-glucoside
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)
VDIAQGCUYKTVQT-KNGJJONBSA-N
InChi (Click to copy)
InChI=1S/C25H28O13/c1-32-13-7-15(34-3)14(33-2)5-10(13)11-9-36-24-18(19(11)28)12(27)6-16(23(24)35-4)37-25-22(31)21(30)20(29)17(8-26)38-25/h5-7,9,17,20-22,25-27,29-31H,8H2,1-4H3/t17-,20-,21+,22-,25-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=C(O)C2C(=O)C(C3C(OC)=CC(OC)=C(OC)C=3)=COC=2C=1OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
38
Rings
4
Aromatic Rings
3
Rotatable Bonds
8
Van der Waals Molecular Volume
452.07
Topological Polar Surface Area
188.81
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
13
logP
3.00
Molar Refractivity
133.35
Admin
Created at
-
Updated at
18th Oct 2021