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Entry
CA00100                                                            

Classification
Carotenoid Name
Methoxyspheroidene;
3',4',7',8'-Tetrahydrospirilloxanthin
IUPAC name 1,1'-Dimethoxy-3,4-didehydro-1,2,1',2',7',8'-hexahydro-psi,psi-carotene
Formula
C42H64O2
Molecular Weight 
600.932 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: CA00099
  • InChI
    InChI=1S/C42H64O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-17,19,21-27,29-31H,18,20,28,32-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,31-19+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+
    InChIKey
    ICSVGZGOGZESCK-QETIOTSESA-N
    Canonical SMILES
    COC(CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/CC(OC)(C)C)\C)\C)\C)/C)/C)/C)(C)C
    XLogP
    13.336
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    44
    TPSA
    (Topological Polar Surface Area) 
    18.460 Å2
    Source organisms
    Rhodopseudomonas spheroides (Ref.507) - Alphaproteobacteria: phototrophic purple non-sulfur bacteria
    Rhodospirillum rubrum (Ref.337) - Alphaproteobacteria: phototrophic purple bacteria
    References
  • Ref.507 : George Britton, Harish C. Malhotra, Raj Kumari Singh 1, Sandra Taylor, Trevor W. Goodwin, Avraham Ben-Aziz, Phytochemistry, Volume 15, Issue 12, 1976, Pages 1971-1972, "Methoxyspheroidene and methoxyspheroidenone, two carotenoids from Rhodopseudomonas spheroides".
  • 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
    31159-48-5
    Links to other DB
    KNApSAcK: C00022901

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