Structure Database (LMSD)

Common Name
(6R,6'S)-3,3'-Diketo-epsilon-carotene
Systematic Name
(6R,6'S)-ε,ε-Carotene-3,3'-dione
Synonyms
LM ID
LMPR01070971
Formula
C40H52O2
Exact Mass
Calculate m/z
564.39673
Status
Curated
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
Acanthochitona rubrolineata (#761904)
Polyplacophora (#6650)
Comparative biochemical studies of carotenoids in marine invertebrates - the first positive identification of ε,ε-carotene derivatives and isolation of two new carotenoids from chitons".,
Comparative Biochemistry and Physiology, 1989
Thunnus obesus (#8241)
Actinopteri (#186623)
Carotenoids and their metabolism in big-eye tuna Thunnus obesus,
NIPPON SUISAN GAKKAISHI, 1987

String Representations

InChiKey (Click to copy)
IMFOMPZKWQBDLQ-DXDMHNJWSA-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+/t37-,38+
SMILES (Click to copy)
C1C(C)(C)[C@@H](/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H]2C(C)=CC(=O)CC2(C)C)C(C)=CC1=O

Other Databases

PubChem CID
14409077
Carotenoid ID
CA00698

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 10.68
Molar Refractivity 182.03

Admin

Created at
17th Nov 2021
Updated at
6th Jan 2022