Structure Database (LMSD)

O O
Common Name
Canthaxanthin
Systematic Name
β,β-Carotene-4,4'-dione
Synonyms
  • Aphanicin
  • Chlorellaxanthin
LM ID
LMPR01070264
Formula
C40H52O2
Exact Mass
Calculate m/z
564.39673
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
FDSDTBUPSURDBL-DKLMTRRASA-N
InChi (Click to copy)
InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
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/C2=C(C)C(CCC2(C)C)=O)=C(C)C(CCC1(C)C)=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aphanizomenon flos-aquae (#1176)
The carotenoids of blue-green algae—II. : The carotenoids of Aphanizomenon flos-aquae,
Phytochemistry, 1966

Other Databases

Wikipedia
Canthaxanthin
KEGG ID
C08583
HMDB ID
HMDB0003154
CHEBI ID
3362
PubChem CID
5281227
Carotenoid ID
CA00471
PDB ID
45D

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 659.10
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 10.96
Molar Refractivity 182.17

Admin

Created at
-
Updated at
7th Feb 2024