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Entry
CA00297                                                            

Classification
Carotenoid Name
Gelliodenone
IUPAC name 3-Hydroxy-3',4'-didehydro-16'-methyl-17'-nor-beta,psi-caroten-4,16'-dione
Formula
C40H50O3
Molecular Weight 
578.8 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
15 including two ketones (15 in total)
Number of
conjugated multiple bonds 
15 including two ketones (15 in total)
Isomers 
  • Constitutional isomer: CA00543, CA00483, CA00636, CA00735, CA00784
  • InChI
    InChI=1S/C40H50O3/c1-30(20-14-23-33(4)24-15-21-32(3)19-12-13-26-35(6)41)17-10-11-18-31(2)22-16-25-34(5)27-28-37-36(7)39(43)38(42)29-40(37,8)9/h10-28,38,42H,29H2,1-9H3/b11-10+,19-12+,20-14+,22-16+,24-15+,26-13+,28-27+,30-17+,31-18+,32-21+,33-23+,34-25+
    InChIKey
    QQQGKROJPRSZGA-XIJSTYEFSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)C(CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C=C/C(=O)C)\C)\C
    XLogP
    10.725
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    2
    Complexity of molecule
    0.065
    Number of heavy atoms
    43
    TPSA
    (Topological Polar Surface Area) 
    54.370 Å2
    Source organisms
    Gelliodes callista (Ref.253) - Sea sponge
    References
  • Ref.253 : Tanaka, Yoshito; Inoue, Tsuyoshi, Nippon Suisan Gakkaishi¬†(1987),¬†53(7),¬†1271-3., "new aldehydic carotenoid gelliodesxanthin from sea sponge Gelliodes callista".
  • CAS
    111536-18-6
    Links to other DB

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