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Entry
CA00713                                                            

Classification
Carotenoid Name
Hydroxychlorobactene glucoside;
OH-chlorobactene glucoside ester
IUPAC name 1'-Glucosyloxy-1',2'-dihydro-phi,psi-carotene
Formula
C46H64O6
Molecular Weight 
712.972 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: CA00229, CA00558
  • InChI
    InChI=1S/C46H64O6/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-29-40-38(7)28-27-37(6)39(40)8)19-13-21-34(3)22-14-23-35(4)25-16-30-46(9,10)52-45-44(50)43(49)42(48)41(31-47)51-45/h11-15,17-24,26-29,41-45,47-50H,16,25,30-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t41-,42-,43+,44-,45+/m1/s1
    InChIKey
    GYOAOIUWKMSJGW-SAGFKILGSA-N
    Canonical SMILES
    OC[C@H]1O[C@@H](OC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/c2c(C)ccc(c2C)C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
    XLogP
    13.929
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    6
    LipinskiFailures
    2
    Complexity of molecule
    0.319
    Number of heavy atoms
    52
    TPSA
    (Topological Polar Surface Area) 
    99.380 Å2
    Source organisms
    Chlorobium tepidum (Ref.359) - Green sulfur bacteria
    References
  • Ref.359 : S. Takaichi, Zheng-Yu Wang, Mitsuo Umetsu, Tsunenori Nozawa, Keizo Shimada, Michael T. Madigan, Archives of Microbiology, September 1997, Volume 168, Issue 4, pp 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
    -
    Links to other DB
    KEGG COMPOUND: C15914
    LipidBank: VCA1084

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