Structure Database (LMSD)
Common Name
epsilon,epsilon-Carotene-3,3'-dione
Systematic Name
(6R,6'R)-ε,ε-Carotene-3,3'-dione
Synonyms
- (6R,6'R)-3,3'-Diketo-epsilon-carotene
- (6R,6'R)-3,3'-Diketo-epsion-carotene
3D model of epsilon,epsilon-Carotene-3,3'-dione
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
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Sebastes flavidus
(#72076)
Actinopteri
(#186623)
Comparative biochemical studies of carotenoids in fishes - XXVII. Stereochemical investigation of carotenoids from yellow-tail rockfish Sebastes flavidus,
NIPPON SUISAN GAKKAISH, 1985
NIPPON SUISAN GAKKAISH, 1985
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
Comparative Biochemistry and Physiology, 1989
String Representations
InChiKey (Click to copy)
IMFOMPZKWQBDLQ-MOCYHFFHSA-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-/m0/s1
SMILES (Click to copy)
[C@H]1(/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)=CC(=O)CC1(C)C
Other Databases
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
-
Updated at
22nd Mar 2024