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Entry
CA00074                                                            

Classification
Carotenoid Name
Demethylspheroidene
IUPAC name 3,4-Didehydro-1,2,7',8'-tetrahydro-psi,psi-carotene-1-ol
Formula
C40H58O
Molecular Weight 
554.864 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: CA00073, CA00202, CA00201
  • InChI
    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+
    InChIKey
    IKOGZSUEGBDVQU-XZXJNJSQSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\CC(O)(C)C)/C)/C)/C)/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
    XLogP
    13.406
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    41
    TPSA
    (Topological Polar Surface Area) 
    20.230 Å2
    Source organisms
    Rhodobaca bogoriensis (Ref.339) - Alphaproteobacteria: alkaliphilic purple non-sulfur bacteria from African Rift Valley soda lakes
    References
  • Ref.339 : Takaichi, Shinichi; Jung, Deborah O.; Madigan, Michael T., Photosynthesis Research¬†(2001),¬†67(3),¬†207-214., "Accumulation of unusual carotenoids in the spheroidene pathway, demethylspheroidene and demethylspheroidenone, in an alkaliphilic purple nonsulfur bacterium Rhodobaca bogoriensis".
  • CAS
    73176-27-9
    Links to other DB
    KEGG COMPOUND: C15898
    KNApSAcK: C00000923
    LipidBank: VCA1038
    ProCarDB: C1888

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