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Entry
CA00092                                                            

Classification
Carotenoid Name
Hydroxyspheroidene;
1'-Hydroxy-1',2'-dihydrospheroidene
IUPAC name 1'-Methoxy-3',4'-didehydro-1,2,7,8,1',2'-hexahydro-psi,psi-carotene-1-ol
Formula
C41H62O2
Molecular Weight 
586.906 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
  • Constitutional isomer: CA00142, CA00168
  • InChI
    InChI=1S/C41H62O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-15,17,19-25,27-29,31,42H,16,18,26,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,27-17+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+
    InChIKey
    RCMFBNYLAQKETI-NMLMZKLPSA-N
    Canonical SMILES
    COC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCCC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C
    XLogP
    12.817
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    43
    TPSA
    (Topological Polar Surface Area) 
    29.460 Å2
    Source organisms
    Rubrivivax gelatinosus (Ref.354) - Betaproteobacteria: phototrophic purple nonsulfur bacteria
    Rhodospirillum rubrum (Ref.547) - Alphaproteobacteria: phototrophic purple bacteria
    References
  • Ref.354 : Jirsakova, Vladimira; Reiss-Husson, Francoise; van Dijk, Bas; Owen, Gabrielle; Hoff, Arnold J., Photochemistry and Photobiology¬†(1996),¬†64(2),¬†363-368., "Characterization of carotenoid triplet states in the light-harvesting complex B800-850 from the purple bacterium Rubrivivax gelatinosus".
  • Ref.547 : B. H. Davies, Biochem. J. (1970) 116, 101-110, "Alternative Pathways of Spirilloxanthin Biosynthesis in Rhodospirillum rubrum".
  • CAS
    1191-20-4
    Links to other DB
    KEGG COMPOUND: C15902
    KNApSAcK: C00022902
    LipidBank: VCA1068
    ProCarDB: C1939

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