Structure Database (LMSD)
Common Name
Epimedokoreanoside II
Systematic Name
Synonyms
3D model of Epimedokoreanoside II
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)
UYALDZZEAZIEME-LGIFLTEQSA-N
InChi (Click to copy)
InChI=1S/C35H42O16/c1-14(2)6-11-19-20(38)12-21(39)23-25(41)32(30(49-31(19)23)17-7-9-18(45-5)10-8-17)50-35-28(44)33(29(15(3)46-35)47-16(4)37)51-34-27(43)26(42)24(40)22(13-36)48-34/h6-10,12,15,22,24,26-29,33-36,38-40,42-44H,11,13H2,1-5H3/t15-,22+,24+,26-,27+,28+,29-,33-,34-,35-/m0/s1
SMILES (Click to copy)
C1(O)=C(C/C=C(/C)\C)C2OC(C3C=CC(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](OC(C)=O)[C@H](C)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
5
Aromatic Rings
3
Rotatable Bonds
11
Van der Waals Molecular Volume
633.80
Topological Polar Surface Area
248.41
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
16
logP
5.04
Molar Refractivity
181.82
Admin
Created at
-
Updated at
9th Jan 2022