Structure Database (LMSD)
Common Name
Epimedokoreanoside I
Systematic Name
Synonyms
3D model of Epimedokoreanoside I
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)
KNAXSPPRLXJPMK-WAFDLGGUSA-N
InChi (Click to copy)
InChI=1S/C43H54O22/c1-16(2)7-12-22-24(60-41-33(53)31(51)28(48)25(14-44)61-41)13-23(47)27-30(50)39(37(63-38(22)27)20-8-10-21(56-6)11-9-20)64-43-35(55)40(36(17(3)58-43)59-19(5)46)65-42-34(54)32(52)29(49)26(62-42)15-57-18(4)45/h7-11,13,17,25-26,28-29,31-36,40-44,47-49,51-55H,12,14-15H2,1-6H3/t17-,25+,26+,28+,29+,31-,32-,33+,34+,35+,36-,40-,41+,42-,43-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=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](COC(=O)C)O4)[C@@H](OC(C)=O)[C@H](C)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
65
Rings
6
Aromatic Rings
3
Rotatable Bonds
16
Van der Waals Molecular Volume
809.94
Topological Polar Surface Area
335.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
22
logP
4.80
Molar Refractivity
227.15
Admin
Created at
-
Updated at
6th Jan 2022