Structure Database (LMSD)

Common Name
3,3'-Diketo-epsilon-carotene
Systematic Name
ε,ε-Carotene-3,3'-dione
Synonyms
LM ID
LMPR01070979
Formula
C40H52O2
Exact Mass
Calculate m/z
564.39673
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ilicura militaris (#208056)
Aves (#8782)
Plumage carotenoids of the Pin-tailed Manakin (Ilicura militaris): evidence for the endogenous production of rhodoxanthin from a colour variant.,
Comp Biochem Physiol B Biochem Mol Biol, 2007
Pubmed ID: 17400013
Homo sapiens (#9606)
Mammalia (#40674)
Lutein, zeaxanthin, and meso-zeaxanthin: The basic and clinical science underlying carotenoid-based nutritional interventions against ocular disease.,
Prog Retin Eye Res, 2016
Pubmed ID: 26541886

String Representations

InChiKey (Click to copy)
IMFOMPZKWQBDLQ-DKLMTRRASA-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/h11-26,37-38H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
SMILES (Click to copy)
C1C(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/C2C(C)=CC(=O)CC2(C)C)C(C)=CC1=O

Other Databases

CHEBI ID
145971
PubChem CID
5471691
Carotenoid ID
CA01098

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 659.10
Topological Polar Surface Area 34.14
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 10.68
Molar Refractivity 182.03

Admin

Created at
17th Nov 2021
Updated at
10th Jan 2022