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Entry
CA00068                                                            

Classification
Carotenoid Name
Bisdehydrolycopene;
Tetradehydrolycopene
IUPAC name 3,4,3',4'-Tetradehydro-psi,psi-carotene
Formula
C40H52
Molecular Weight 
532.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
15
Number of
conjugated multiple bonds 
15
Isomers 
  • Constitutional isomer: CA00704, CA00716, CA00319, CA00722
  • InChI
    InChI=1S/C40H52/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/h11-32H,1-10H3/b12-11+,23-13+,24-14+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
    InChIKey
    VKICVXOZINUTEB-YLKQRWOGSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C=C(C)C)\C)\C
    XLogP
    14.502
    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
    Nostoc sp. PCC 7120 (Ref.72) - Cyanobacteria: same as Anabaena sp. PCC 7120
    Pantoea ananatis (Ref.105) - Gammaproteobacteria: plant pathogenic bacteria
    Cladonia sp. (Ref.609) - Fungi: lichen, ascomycetes
    References
  • Ref.72 : Heo, Jinsol; Kim, Se Hyeuk; Lee, Pyung Cheon, Applied and Environmental Microbiology (2013), 79(11), 3336-3345., "New insight into the cleavage reaction of Nostoc sp. strain PCC 7120 carotenoid cleavage dioxygenase in natural and nonnatural carotenoids".
  • Ref.105 : Schaub, Patrick; Yu, Qiuju; Gemmecker, Sandra; Poussin-Courmontagne, Pierre; Mailliot, Justine; Ghisla, Sandro; Al-Babili, Salim; Cavarelli, Jean; Beyer, Peter, PLoS One (2012), 7(6), e39550., "On the structure and function of the phytoene desaturase CRTI from Pantoea ananatis, a membrane-​peripheral and FAD-​dependent oxidase​/isomerase".
  • Ref.609 : Prof. Dr. B. Czeczuga and Doz. Dr. R. Doll, Journal of Botanical Taxonomy and Geobatany, Volume 102, Issue 5-6, pages 431–436, 1991, DOI: 10.1002/fedr.19911020518, "The carotenoid content of lichens of the Cladonia genus from Mecklenburg".
  • CAS
    4481-63-4
    Links to other DB
    LipidBank: VCA1045

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