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Entry
CA01009                                                            

Classification
Carotenoid Name
Hydroxy-3,4-dehydro-apo-8'-lycopene
IUPAC name 1-Hydroxy-3,4-didehydro-1,2-dihydro-8'-apo-psi-carotene
Formula
C30H42O
Molecular Weight 
418.636 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: CA00012, CA01144, CA01145, CA00826
  • InChI
    InChI=1S/C30H42O/c1-25(2)15-11-18-26(3)16-9-10-17-27(4)19-12-20-28(5)21-13-22-29(6)23-14-24-30(7,8)31/h9-23,31H,24H2,1-8H3/b10-9+,18-11+,19-12+,21-13+,23-14+,26-16+,27-17+,28-20+,29-22+
    InChIKey
    FOIFOTKOVLXQJE-GOWUZQRBSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(C)C)/C)/C=C/C=C(/C=C/C=C(/C=C/CC(O)(C)C)\C)\C
    XLogP
    9.762
    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
    31
    TPSA
    (Topological Polar Surface Area) 
    20.230 Å2
    Source organisms
    Halobacillus halophilus (Ref.390) - Firmicutes - Bacilli
    References
  • Ref.390 : Ayako Osawa1, Yoko Ishii, Nao Sasamura, Marie Morita, Saskia Kocher, Volker Muller, Gerhard Sandmann, and Kazutoshi Shindo, The Journal of Antibiotics (2010) 63, 291–295, "Hydroxy-3,4-dehydro-apo-8'-lycopene and methyl hydroxy-3,4-dehydro-apo-8'-lycopenoate, novel C30 carotenoids produced by a mutant of marine bacterium Halobacillus halophilus".
  • CAS
    -
    Links to other DB

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