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Entry
CA00780                                                            

Classification
Carotenoid Name
7,8-Didehydrorenieratene
IUPAC name 7,8-Didehydro-phi,chi-carotene
Formula
C40H46
Molecular Weight 
526.768 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
15
Isomers 
  • Constitutional isomer: CA00769
  • InChI
    InChI=1S/C40H46/c1-29(17-13-19-31(3)21-26-39-27-25-33(5)36(8)38(39)10)15-11-12-16-30(2)18-14-20-32(4)22-28-40-35(7)24-23-34(6)37(40)9/h11-21,23-27H,1-10H3/b12-11+,17-13+,18-14+,26-21+,29-15+,30-16+,31-19+,32-20+
    InChIKey
    OEQFLLIFMSPFLN-TWVJERRRSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C#Cc1c(C)ccc(c1C)C)/C)/C)/C=C/C=C(/C=C/c1ccc(c(c1C)C)C)\C
    XLogP
    17.340
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    0
    LipinskiFailures
    1
    Complexity of molecule
    0.349
    Number of heavy atoms
    40
    TPSA
    (Topological Polar Surface Area) 
    0.000 Å2
    Source organisms
    Reniera japonica (Ref.261) - Sea sponge
    References
  • Ref.261 : Hamasaki, Toshio; Okukado, Nobuhisa; Yamaguchi, Masaru, Bulletin of the Chemical Society of Japan (1973), 46(6), 1884-5., "Two natural acetylenic aromatic carotenoids".
  • CAS
    43161-28-0
    Links to other DB
    KNApSAcK: C00022817

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