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Entry
CA00086                                                            

Classification
Carotenoid Name
3,4-Dihydrospheroidene;
Methoxyneurosporene
IUPAC name 1-Methoxy-1,2,7',8'-tetrahydro-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 
9
Number of
conjugated multiple bonds 
9
Isomers 
  • Constitutional isomer: CA00087
  • 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/h12-13,15-16,18,20-22,24-28,30-31H,14,17,19,23,29,32-33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+
    InChIKey
    IUUXWKRRZDDNQG-JLKFYMEISA-N
    Canonical SMILES
    COC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)(C)C
    XLogP
    14.039
    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.337) - Alphaproteobacteria: phototrophic purple bacteria
    References
  • 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
    29753-50-2
    Links to other DB
    KEGG COMPOUND: C15895
    KNApSAcK: C00000928
    LipidBank: VCA1067
    MassBank: CA000131

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