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Entry
CA00050                                                            

Classification
Carotenoid Name
Asymmetric ζ-carotene;
Asymmetric zeta-carotene;
7,8,11,12-Tetrahydrolycopene
IUPAC name 7,8,11,12-Tetrahydro-psi,psi-carotene
Formula
C40H60
Molecular Weight 
540.88 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
7
Number of
conjugated multiple bonds 
7
Isomers 
  • Constitutional isomer: CA00049, CA00048, CA00051, CA00195, CA00300, CA00318
  • Cis/trans isomer: CA01128
  • InChI
    InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,17,19-22,25,27-31H,13-14,16,18,23-24,26,32H2,1-10H3/b12-11+,25-15+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
    InChIKey
    YTZIWAULTIDEEY-JLGWONFISA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
    XLogP
    14.670
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    0
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    40
    TPSA
    (Topological Polar Surface Area) 
    0.000 Å2
    Source organisms
    Coccinella septempunctata (Ref.116) - Insect: seven-spotted ladybird
    Rhodospirillum rubrum (Ref.207) - Alphaproteobacteria: phototrophic purple bacteria
    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".
  • Ref.207 : B. H. Davies, E. Ann Holmes, D. E. Loeber, T. P. Toube, and B. C. L. Weedon, J. Chem. Soc. C, 1969, 1266-1268, DOI: 10.1039/J39690001266, "Carotenoids and related compounds. Part XXIII. Occurrence of 7,8,11,12-tetrahydrolycopene, spheroidene, 3,4,11′,12′-tetrahydrospheroidene, and 11′,12′-dihydrospheroidene in Rhodospirillum rubrum".
  • CAS
    502-63-6
    Links to other DB
    LipidBank: VCA1047
    ProCarDB: C0076

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