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Entry
CA00704                                                            

Classification
Carotenoid Name
Chlorobactene;
Chlorobactin;
all-trans-Chlorobactene;
all-trans-Chlorobactin
IUPAC name phi,psi-Carotene
Formula
C40H52
Molecular Weight 
532.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
  • Constitutional isomer: CA00068, CA00716, CA00319, CA00722
  • Cis/trans isomer: CA00708, CA00709, CA00705, CA00707, CA00706
  • InChI
    InChI=1S/C40H52/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-19,21-30H,13,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+
    InChIKey
    VJASLAGEYVTOGS-IQAIWTHGSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1c(C)ccc(c1C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C
    XLogP
    16.145
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    0
    LipinskiFailures
    2
    Complexity of molecule
    0.065
    Number of heavy atoms
    40
    TPSA
    (Topological Polar Surface Area) 
    0.000 Å2
    Source organisms
    Chlorochromatium aggregatum (Ref.94) - unclassified bacteria
    Chlorochromatium lunatum (Ref.94) - unclassified bacteria
    Chromatiaceae spp. (Ref.148) - purple sulfur bacteria
    Chlorobium tepidum (Ref.197, Ref.355) - Green sulfur bacteria
    References
  • Ref.94 : Abella, C. A.; Cristina, X. P.; Martinez, A.; Pibernat, I.; Vila, X., Archives of Microbiology (1998), 169(5), 452-459., "Two new motile phototrophic consortia: "Chlorochromatium lunatum" and "Pelochromatium selenoides".
  • Ref.148 : Schaeffer, Philippe; Adam, Pierre; Wehrung, Patrick; Albrecht, Pierre, Tetrahedron Letters (1997), 38(48), 8413-8416., "Novel aromatic carotenoid derivatives from sulfur photosynthetic bacteria in sediments".
  • Ref.197 : Grazyna E. Bialek-Bylka, Ritsuko Fujii, Chun-Hai Chen, Hirozo Oh-oka, Akihisa Kamiesu5, Kazuhiko Satoh, Hiroyuki Koike & Yasushi Koyama, Photosynthesis Research 58: 135–142, 1998., "15-Cis-carotenoids found in the reaction center of a green sulfur bacterium Chlorobium tepidum and in the Photosystem I reaction center of a cyanobacterium Synechococcus vulcanus".
  • Ref.355 : Takaichi, Shinichi; Wang, Zheng-Yu; Umetsu, Mitsuo; Nozawa, Tsunenori; Shimada, Keizo; Madigan, Michael T., Archives of Microbiology (1997), 168(4), 270-276., "New carotenoids from the thermophilic green sulfur bacterium Chlorobium tepidum: 1',2'-dihydro-γ-carotene, 1',2'-dihydrochlorobactene, and OH-chlorobactene glucoside ester, and the carotenoid composition of different strains".
  • CAS
    2932-09-4
    Links to other DB
    KEGG COMPOUND: C15908
    KNApSAcK: C00022819
    LipidBank: VCA1081
    ProCarDB: C1803

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