Structure Database (LMSD)

Common Name
Thiothece-474
Systematic Name
1'-Methoxy-1',2'-dihydro-β,psi-caroten-4'-one
Synonyms
LM ID
LMPR01070576
Formula
C41H58O2
Exact Mass
Calculate m/z
582.44368
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
Thiocystis gelatinosa (#46450)
Gammaproteobacteria (#1236)
Bacterial carotenoids. XXXVII. Carotenoids of thiorhodaceae 9. Structural elucidation of five minor carotenoids from thiothece gelatinosa.,
Acta Chem Scand, 1972
Pubmed ID: 4635689

String Representations

InChiKey (Click to copy)
VOXGPKABGLVWPB-XBIRMVLJSA-N
InChi (Click to copy)
InChI=1S/C41H58O2/c1-32(20-14-22-34(3)24-16-25-37(6)39(42)29-31-41(9,10)43-11)18-12-13-19-33(2)21-15-23-35(4)27-28-38-36(5)26-17-30-40(38,7)8/h12-16,18-25,27-28H,17,26,29-31H2,1-11H3/b13-12+,20-14+,21-15+,24-16+,28-27+,32-18+,33-19+,34-22+,35-23+,37-25+
SMILES (Click to copy)
C1C(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)=C(C)CC1

Other Databases

KEGG ID
C16279
CHEBI ID
80416
PubChem CID
23724693
Carotenoid ID
CA00265

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 1
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 691.40
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 12.09
Molar Refractivity 190.66

Admin

Created at
17th Nov 2021
Updated at
7th Apr 2022