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Entry
CA00012                                                            

Classification
Carotenoid Name
4-Hydroxy-4,4'-diaponeurosporene
IUPAC name 7',8'-Dihydro-4,4'-diapo-psi,psi-caroten-4-ol
Formula
C30H42O
Molecular Weight 
418.636 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: CA01009, CA01144, CA01145, CA00826
  • InChI
    InChI=1S/C30H42O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-23,31H,10,17,24H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+
    InChIKey
    CCBSGQLGLZMKTB-ZVLLIQJTSA-N
    Canonical SMILES
    OC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C
    XLogP
    9.103
    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
    Streptococcus faecium UNH 564P (Ref.70, Ref.71) - Firmicutes - Bacilli
    References
  • Ref.70 : Davies, Brian H.; Taylor, Richard F., Canadian Journal of Biochemistry (1982), 60(6), 684-92., "The biosynthesis of triterpenoid carotenoids in Streptococcus faecium UNH 564P".
  • Ref.71 : Taylor, Richard F.; Davies, Brian H., Biochemical Journal (1976), 153(2), 233-9., "Triterpenoid carotenoids and related lipids. Triterpenoid carotenoid aldehydes from Streptococcus faecium UNH 564P".
  • CAS
    53872-56-3
    Links to other DB
    KNApSAcK: C00023138
    LipidBank: VCA1200
    ProCarDB: C0822

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