Structure Database (LMSD)
Common Name
Eschscholtzxanthin
Systematic Name
(3S,3'S)-4',5'-Didehydro-4,5'-retro-β,β-carotene-3,3'-diol
Synonyms
3D model of Eschscholtzxanthin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
String Representations
InChiKey (Click to copy)
DHHWDJUUTBWANN-WUEUEEBUSA-N
InChi (Click to copy)
InChI=1S/C40H54O2/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/h11-26,35-36,41-42H,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-,36-/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)C[C@@H]1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
2
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
661.74
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
10.90
Molar Refractivity
185.10
Admin
Created at
-
Updated at
8th Oct 2025