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Entry
CA00710                                                            

Classification
Carotenoid Name
1',2'-Dihydrochlorobactene
IUPAC name 1',2'-Dihydro-phi,psi-carotene
Formula
C40H54
Molecular Weight 
534.832 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
  • Constitutional isomer: CA00042, CA00196, CA00190, CA00307, CA00315, CA00316, CA00588
  • InChI
    InChI=1S/C40H54/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/h11-12,14-16,18-19,21-31H,13,17,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+
    InChIKey
    QEIVSWXZEWDIPZ-IQAIWTHGSA-N
    Canonical SMILES
    CC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/c1c(C)ccc(c1C)C)\C)\C)/C)/C)/C)C
    XLogP
    17.002
    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
    Chlorobium tepidum (Ref.355) - Green sulfur bacteria
    References
  • 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
    198413-31-9
    Links to other DB
    KNApSAcK: C00022820
    LipidBank: VCA1082
    ProCarDB: C1808

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