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
LM ID
LMPR01070197
Formula
Exact Mass
Calculate m/z
564.39673
Status
Active

Classification

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
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

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

LIPIDBANK ID
VCA1115
PubChem CID
Carotenoid ID

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

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Created at
-
Updated at
22nd Mar 2024