Structure Database (LMSD)

Common Name
(6S,3'S,6'S)-3'-Hydroxy-epsilon-caroten-3-one
Systematic Name
(6S,3'S,6'S)-3'-Hydroxy-ε,ε-caroten-3-one
Synonyms
LM ID
LMPR01070974
Formula
C40H54O2
Exact Mass
Calculate m/z
566.41238
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
Thunnus obesus (#8241)
Actinopteri (#186623)
Carotenoids and their metabolism in big-eye tuna Thunnus obesus,
NIPPON SUISAN GAKKAISHI, 1987
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
Homo sapiens (#9606)
Mammalia (#40674)
Identification of lutein and zeaxanthin oxidation products in human and monkey retinas.,
Invest Ophthalmol Vis Sci, 1997
Pubmed ID: 9286269

String Representations

InChiKey (Click to copy)
OTHWKRBAHPOBSP-FDYQWYAWSA-N
InChi (Click to copy)
InChI=1S/C40H54O2/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/h11-26,35,37-38,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,37-,38-/m1/s1
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)=C[C@@H](O)CC2(C)C)C(C)=CC1=O

Other Databases

PubChem CID
14409081
Carotenoid ID
CA00700

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 661.74
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 10.75
Molar Refractivity 183.54

Admin

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