Structure Database (LMSD)

Common Name
Thiothece-425
Systematic Name
1-Methoxy-4-oxo-1,2-dihydro-12'-apo-psi-caroten-12'-al
Synonyms
LM ID
LMPR01071068
Formula
C26H36O3
Exact Mass
Calculate m/z
396.266446
Status
Curated
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)
UPQWPKXSLBUERR-IATSONSVSA-N
InChi (Click to copy)
InChI=1S/C26H36O3/c1-21(12-8-9-13-23(3)20-27)14-10-15-22(2)16-11-17-24(4)25(28)18-19-26(5,6)29-7/h8-17,20H,18-19H2,1-7H3/b9-8+,14-10+,16-11+,21-12+,22-15+,23-13+,24-17+
SMILES (Click to copy)
CC(C)(OC)CCC(=O)/C(/C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=O

Other Databases

PubChem CID
87444077
Carotenoid ID
CA00797

Calculated Physicochemical Properties

Heavy Atoms 29
Rings
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 460.97
Topological Polar Surface Area 43.37
Hydrogen Bond Donors
Hydrogen Bond Acceptors 3
logP 6.70
Molar Refractivity 124.35

Admin

Created at
1st Apr 2025
Updated at
1st Apr 2025