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Entry
CA00314                                                            

Classification
Carotenoid Name
Anhydroeschscholtzxanthin
IUPAC name 2,3,2',3',4',5'-Hexadehydro-4,5'-retro-beta,beta-carotene
Formula
C40H50
Molecular Weight 
530.8 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
14
Number of
conjugated multiple bonds 
14
Isomers 
  • Constitutional isomer: CA00719, CA00721, CA00727
  • InChI
    InChI=1S/C40H50/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-30H,1-10H3/b17-11+,18-12+,21-13+,22-14+,31-19+,32-20+,33-25+,34-26+,37-27-,38-28-
    InChIKey
    PWZXLDMNUZDPKS-WFVYOHTHSA-N
    Canonical SMILES
    C/C(=C\C=C\C(=C\C=C/1\C(=CC=CC1(C)C)C)\C)/C=C/C=C/C(=C/C=C/C(=C/C=C\1/C(=CC=CC1(C)C)C)/C)/C
    XLogP
    15.300
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    0
    LipinskiFailures
    1
    Complexity of molecule
    0.333
    Number of heavy atoms
    40
    TPSA
    (Topological Polar Surface Area) 
    0.000 Å2
    Source organisms
    Syringa vulgaris (Ref.106) - Land plant: lilac
    References
  • Ref.106 : Czeczuga, B., Biochemical Systematics and Ecology, VoI. 14, No. 2, pp. 203-206, 1986., "Investigations of carotenoids in Embryophyta. Part 8. Autumn carotenoids in the leaves of some trees".
  • CAS
    3484-56-8
    Links to other DB
    LipidBank: VCA0023

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