Structure Database (LMSD)
Common Name
Cassiaoccidentalin A
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Cassiaoccidentalin A
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)
KCQFNIYRJNSNLG-DNKXFODESA-N
InChi (Click to copy)
InChI=1S/C27H28O13/c1-9-20(32)23(35)26(40-27-24(36)22(34)19(31)10(2)38-27)25(37-9)18-14(30)8-16-17(21(18)33)13(29)7-15(39-16)11-3-5-12(28)6-4-11/h3-10,19-20,22,24-28,30-34,36H,1-2H3/t9-,10+,19+,20-,22-,24-,25+,26-,27+/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]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)C(=O)[C@H](O)[C@@H](C)O3)C(O)=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
40
Rings
5
Aromatic Rings
3
Rotatable Bonds
4
Van der Waals Molecular Volume
471.67
Topological Polar Surface Area
220.72
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
13
logP
3.37
Molar Refractivity
138.65
Admin
Created at
-
Updated at
9th Jan 2022