Structure Database (LMSD)
Common Name
Ikarisoside C
Systematic Name
Synonyms
3D model of Ikarisoside C
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)
WCUYANMOZSMFCP-FGDCQGOKSA-N
InChi (Click to copy)
InChI=1S/C38H48O20/c1-13(2)4-9-17-19(53-36-30(50)27(47)24(44)20(11-39)54-36)10-18(42)22-26(46)34(32(56-33(17)22)15-5-7-16(41)8-6-15)57-38-35(29(49)23(43)14(3)52-38)58-37-31(51)28(48)25(45)21(12-40)55-37/h4-8,10,14,20-21,23-25,27-31,35-45,47-51H,9,11-12H2,1-3H3/t14-,20+,21+,23-,24+,25+,27-,28-,29+,30+,31+,35+,36+,37-,38-/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(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
6
Aromatic Rings
3
Rotatable Bonds
11
Van der Waals Molecular Volume
711.14
Topological Polar Surface Area
334.56
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
20
logP
3.35
Molar Refractivity
203.16
Admin
Created at
-
Updated at
9th Jan 2022