Structure Database (LMSD)

Common Name
Okenone
Systematic Name
1'-Methoxy-1',2'-dihydro-chi,psi-caroten-4'-one
Synonyms
LM ID
LMPR01070622
Formula
C41H54O2
Exact Mass
Calculate m/z
578.41238
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
Thiocapsa marina 5811 (#768671)
Gammaproteobacteria (#1236)
Characterization of a Thiocapsa Strain Containing Okenone as Major Carotenoid,
Syst Appl Microbiol, 1985

String Representations

InChiKey (Click to copy)
FSQZIFSGNDUYRQ-TYKRLFMMSA-N
InChi (Click to copy)
InChI=1S/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22+,36-24+
SMILES (Click to copy)
C1(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=C/C=C(\C)/C(=O)CCC(C)(OC)C)=CC=C1C

Other Databases

KEGG ID
C16280
CHEBI ID
80417
PubChem CID
12313697
Carotenoid ID
CA00717
PDB ID
QSE

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 1
Aromatic Rings 1
Rotatable Bonds 15
Van der Waals Molecular Volume 675.22
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 11.64
Molar Refractivity 190.87

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Created at
17th Nov 2021
Updated at
1st Dec 2021