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Entry
CA00812                                                            

Classification
Carotenoid Name
Apo-10'-β-carotenol;
Apo-10'-beta-carotenol
IUPAC name 10'-Apo-beta-caroten-10'-ol
Formula
C27H38O
Molecular Weight 
378.574 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8
Number of
conjugated multiple bonds 
8
Isomers 
  • Constitutional isomer: CA00788
  • InChI
    InChI=1S/C27H38O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,28H,10,17,20-21H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15+
    InChIKey
    KHRMILHGYZCIRJ-FLHUAPOTSA-N
    Canonical SMILES
    OC/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C
    XLogP
    8.632
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    1
    Complexity of molecule
    0.091
    Number of heavy atoms
    28
    TPSA
    (Topological Polar Surface Area) 
    20.230 Å2
    Source organisms
    Rosa foetida (Ref.235) - Land plant: Rosaceae: rose petal
    Mammea americana (Ref.567) - Land plant: mammee-apple, mamey, native Amazonian fruits
    References
  • Ref.235 : Maerki-Fischer, Edith; Eugster, Conrad Hans, Helvetica Chimica Acta (1987), 70(8), 1988-93., "Isolierung von 10'-Apo-β-carotin-10'-ol und (3R)-10'-Apo-β-carotin-3,10'-diol (Galloxanthin) aus Rosenblüten. 5. Mitteilung über Rosenfarbstoffe".
  • Ref.567 : Veridiana V. de Rosso and Adriana Z. Mercadante, J. Agric. Food Chem., 2007, 55 (13), pp 5062–5072, DOI: 10.1021/jf0705421, "Identification and Quantification of Carotenoids, By HPLC-PDA-MS/MS, from Amazonian Fruits".
  • CAS
    6541-42-0
    Links to other DB

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