Structure Database (LMSD)
Common Name
Eschscholtzxanthone
Systematic Name
(3'S)-3'-Hydroxy-4',5'-didehydro-4,5'-retro-β,β-caroten-3-one
Synonyms
3D model of Eschscholtzxanthone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
GDALYDGIVMUXTI-IKRKJKCSSA-N
InChi (Click to copy)
InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35,41H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-/t35-/m1/s1
SMILES (Click to copy)
C1=C(C)/C(=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C2\C(C)(C)C[C@H](O)C=C\2C)/C(C)(C)CC1=O
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Taxus cuspidata
(#99806)
Pinopsida
(#58019)
Structures and Antioxidative Activity of retro Carotenoids from the Berries of the Japanese Yew, Taxus cuspidata,
J. Jap. Oil Chem. Soc, 1996
J. Jap. Oil Chem. Soc, 1996
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
2
Aromatic Rings
Rotatable Bonds
9
Van der Waals Molecular Volume
659.10
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
10.82
Molar Refractivity
183.59
Admin
Created at
17th Nov 2021
Updated at
13th Dec 2021