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Entry
CA00849                                                            

Classification
Carotenoid Name
F348
IUPAC name 10',11'-Didehydro-5,8,11',12'-tetrahydro-10'-apo-beta-carotene-3,5,8-triol
Formula
C27H40O3
Molecular Weight 
412.59 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
5
Number of
conjugated multiple bonds 
5
Isomers 
  • Constitutional isomer: CA00824
  • InChI
    InChI=1S/C27H40O3/c1-8-12-20(2)13-9-10-14-21(3)15-11-16-22(4)24(29)17-25-26(5,6)18-23(28)19-27(25,7)30/h8-11,13-17,23-24,28-30H,1,12,18-19H2,2-7H3/b10-9+,15-11+,20-13+,21-14+,22-16+,25-17-
    InChIKey
    JPXAXNVNJAVGLE-RNEGWMEASA-N
    Canonical SMILES
    C=CC/C(=C/C=C/C=C(/C=C/C=C(/C(/C=C\1/C(C)(C)CC(CC1(C)O)O)O)\C)\C)/C
    XLogP
    4.977
    Hydrogen Bond donors
    (Lipinski's definition)
    3
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.086
    Number of heavy atoms
    30
    TPSA
    (Topological Polar Surface Area) 
    60.690 Å2
    Source organisms
    Persea americana (Ref.202) - Land plant: avocado
    References
  • Ref.202 : Gross, Jeana; Gabai, Michaela; Lifshitz, Abraham; Sklarz, Benjamin, Phytochemistry (Elsevier) (1974), 13(9), 1917-21., "Structures of some carotenoids from pulp of Persea americana".
  • CAS
    53905-14-9
    Links to other DB

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