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Entry
CA01118                                                            

Classification
Carotenoid Name

IUPAC name (3S,5R,6R,8S)-9-Apo-6,7-didehydro-5,6-dihydro-3,5-dihydroxy-beta-carotene
Formula
C13H20O3
Molecular Weight 
224.29 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
2 including one ketone (2 in total)
Number of
conjugated multiple bonds 
2 including one ketone (2 in total)
Isomers 
  • Constitutional isomer: CA01021, CA01022, CA01207, CA01019, CA01014, CA01015, CA00805, CA00843
  • Conformer: CA01012
  • InChI
    InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3/t6-,10+,13-/m1/s1
    InChIKey
    QMXLZUOHZGYGDY-JPRWIHHQSA-N
    Canonical SMILES
    CC(=O)C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O
    XLogP
    2.331
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.167
    Number of heavy atoms
    16
    TPSA
    (Topological Polar Surface Area) 
    57.530 Å2
    Source organisms
    Chenopodium album (Ref.167) - Land plant: white goosefoot, lamb's-quarters
    References
  • Ref.167 : Della Greca, Marina; Di Marino, Cinzia; Zarrelli, Armando; D'Abrosca, Brigida, Journal of Natural Products, Volume67, Issue9, Pages1492-1495, Journal, 2004, CODEN:JNPRDF ISSN:0163-3864 DOI:10.1021/np049857q, "Isolation and phytotoxicity of apocarotenoids from Chenopodium album".
  • CAS

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