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Entry
CA00087                                                            

Classification
Carotenoid Name
11',12'-Dihydrospheroidene
IUPAC name 1-Methoxy-3,4-didehydro-1,2,7',8',11',12'-hexahydro-psi,psi-carotene
Formula
C41H62O
Molecular Weight 
570.906 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8
Number of
conjugated multiple bonds 
8
Isomers 
  • Constitutional isomer: CA00086
  • InChI
    InChI=1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,16,18-22,25-28,30-32H,14-15,17,23-24,29,33H2,1-11H3/b13-12+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+
    InChIKey
    RSHHQJWJRSGCDO-GPPPXPDPSA-N
    Canonical SMILES
    COC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)(C)C
    XLogP
    13.967
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    42
    TPSA
    (Topological Polar Surface Area) 
    9.230 Å2
    Source organisms
    Rhodospirillum rubrum (Ref.207, Ref.337) - Alphaproteobacteria: phototrophic purple bacteria
    References
  • Ref.207 : B. H. Davies, E. Ann Holmes, D. E. Loeber, T. P. Toube, and B. C. L. Weedon, J. Chem. Soc. C, 1969, 1266-1268, DOI: 10.1039/J39690001266, "Carotenoids and related compounds. Part XXIII. Occurrence of 7,8,11,12-tetrahydrolycopene, spheroidene, 3,4,11′,12′-tetrahydrospheroidene, and 11′,12′-dihydrospheroidene in Rhodospirillum rubrum".
  • Ref.337 : H.C. Malhotra, G. Britton, T.W. Goodwin, Phytochemistry, Volume 9, Issue 11, November 1970, Pages 2369–2375, "The mono- and dimethoxy-carotenoids of diphenylamine-inhibited cultures of rhodospirillum rubrum".
  • CAS
    22076-59-1
    Links to other DB
    KNApSAcK: C00022856

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