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Entry
CA00709                                                            

Classification
Carotenoid Name
(15Z)-Chlorobactene;
15-cis-Chlorobactene
IUPAC name (15Z)-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 
  • Cis/trans isomer: CA00704, CA00708, CA00705, CA00707, CA00706
  • InChI
    InChI=1S/C40H52/c1-31(2)30-36(7)25-17-23-33(4)19-13-11-12-18-32(3)20-14-15-21-34(5)22-16-24-35(6)26-29-40-38(9)28-27-37(8)39(40)10/h11-24,26-30,36H,25H2,1-10H3/b13-11+,15-14-,18-12+,22-16+,23-17+,29-26+,32-20+,33-19+,34-21+,35-24+
    InChIKey
    WNSZZXFZFSZZEW-OFNACECSSA-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/CC(C=C(C)C)C)\C
    XLogP
    16.587
    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
    Chlorobium tepidum (Ref.197) - Green sulfur bacteria
    References
  • 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".
  • CAS
    223262-24-6
    Links to other DB

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