Structure Database (LMSD)

Common Name
Demethylspheroidene
Systematic Name
3,4-Didehydro-1,2,7',8'-tetrahydro-psi,psi-carotene-1-ol
Synonyms
  • Demethylated spheroidene
LM ID
LMPR01070120
Formula
C40H58O
Exact Mass
Calculate m/z
554.448765
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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Roseinatronobacter bogoriensis (#119542)
Alphaproteobacteria (#28211)
Accumulation of unusual carotenoids in the spheroidene pathway, demethylspheroidene and demethylspheroidenone, in an alkaliphilic purple nonsulfur bacterium Rhodobaca bogoriensis.,
Photosynth Res, 2001
Pubmed ID: 16228308

String Representations

InChiKey (Click to copy)
IKOGZSUEGBDVQU-XZXJNJSQSA-N
InChi (Click to copy)
InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17-21,23-27,29-31,41H,13,16,22,28,32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
SMILES (Click to copy)
C(/CC(O)(C)C)=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(\CC/C=C(/CC/C=C(\C)/C)\C)/C)\C)\C)\C

Other Databases

KEGG ID
C15898
CHEBI ID
62505
LIPIDBANK ID
VCA1038
PubChem CID
16061251
Carotenoid ID
CA00074

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 677.67
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 12.42
Molar Refractivity 187.57

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Created at
-
Updated at
10th Oct 2022