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Entry
CA00307                                                            

Classification
Carotenoid Name
Dehydro-γ,ψ-carotene;
Dehydro-gamma,psi-carotene
IUPAC name 3',4'-Didehydro-gamma,psi-carotene
Formula
C40H54
Molecular Weight 
534.832 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
  • Constitutional isomer: CA00042, CA00196, CA00190, CA00710, CA00315, CA00316, CA00588
  • InChI
    InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30,39H,8,17,28,31H2,1-7,9-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
    InChIKey
    IGEDLEDFNSPRTB-MXBSLTGDSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1C(=C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C=C(C)C)\C)\C
    XLogP
    15.116
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    0
    LipinskiFailures
    2
    Complexity of molecule
    0.064
    Number of heavy atoms
    40
    TPSA
    (Topological Polar Surface Area) 
    0.000 Å2
    Source organisms
    Coccinella septempunctata (Ref.116) - Insect: seven-spotted ladybird
    References
  • Ref.116 : Britton, George; Lockley, William J. S.; Harriman, Garry A.; Goodwin, Trevor W., Nature (London, United Kingdom) (1977), 266(5597), 49-50., "Pigmentation of the ladybird beetle Coccinella septempunctata by carotenoids not of plant origin".
  • CAS
    63975-43-9
    Links to other DB
    KNApSAcK: C00022811

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