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Entry
CA00732                                                            

Classification
Carotenoid Name
Tedanin
IUPAC name 3-Hydroxy-2,3-didehydro-beta,chi-caroten-4-one
Formula
C40H48O2
Molecular Weight 
560.784 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
15 including one ketone (15 in total)
Number of
conjugated multiple bonds 
15 including one ketone (15 in total)
Isomers 
  • Constitutional isomer: CA01125, CA00463, CA00725, CA00775
  • InChI
    InChI=1S/C40H48O2/c1-28(17-13-19-30(3)21-24-36-25-23-32(5)33(6)34(36)7)15-11-12-16-29(2)18-14-20-31(4)22-26-37-35(8)39(42)38(41)27-40(37,9)10/h11-27,41H,1-10H3/b12-11+,17-13+,18-14+,24-21+,26-22+,28-15+,29-16+,30-19+,31-20+
    InChIKey
    PSERCYDQQNQSDV-QQPMRPJESA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1ccc(c(c1C)C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)C(=CC1(C)C)O)\C
    XLogP
    14.851
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    1
    Complexity of molecule
    0.333
    Number of heavy atoms
    42
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Source organisms
    Tedania digitata (Ref.98) - Sea sponge
    Clathria frondifera (Ref.98) - Sea sponge
    Agelas mauritiana (Ref.98) - Sea sponge
    References
  • Ref.98 : Tanaka, Yoshito; Soejima, Takumi; Katayama, Teruhisa, Nippon Suisan Gakkaishi (1978), 44(11), 1283-5., "Biochemical studies of the carotenoids in porifera. Distribution of the carotenoids in porifera".
  • CAS
    55511-20-1
    Links to other DB
    KNApSAcK: C00022987

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