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Entry
CA00028                                                            

Classification
Carotenoid Name
4'-Hydroxy-4,4'-diaponeurosporene-4-oic acid
IUPAC name 7',8'-Dihydro-4'-hydroxy-4,4'-diapo-psi,psi-caroten-4-oic acid
Formula
C30H40O3
Molecular Weight 
448.62 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: CA00859, CA00837, CA00798, CA00855, CA00882
  • InChI
    InChI=1S/C30H40O3/c1-24(15-9-17-26(3)19-11-21-28(5)23-31)13-7-8-14-25(2)16-10-18-27(4)20-12-22-29(6)30(32)33/h7-10,12-18,20-22,31H,11,19,23H2,1-6H3,(H,32,33)/b8-7+,15-9+,16-10+,20-12+,24-13+,25-14+,26-17+,27-18+,28-21+,29-22+
    InChIKey
    DLMCYEPKRUIRPR-VGNCPUALSA-N
    Canonical SMILES
    OC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)\C)/C)/C)/C
    XLogP
    7.648
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    33
    TPSA
    (Topological Polar Surface Area) 
    57.530 Å2
    Source organisms
    Staphylococcus aureus 209P (Ref.81) - Firmicutes - Bacilli
    References
  • Ref.81 : Taylor, Richard F.; Davies, Brian H., Canadian Journal of Biochemistry and Cell Biology (1983), 61(8), 892-905., "The triterpenoid carotenoids and related terpenoids in Staphylococcus aureus 209P".
  • CAS
    87701-38-0
    Links to other DB

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