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Entry
CA00102                                                            

Classification
Carotenoid Name
Rhodopin glucoside
IUPAC name 1-Glucopyranosyloxy-1,2-dihydro-psi,psi-carotene
Formula
C46H68O6
Molecular Weight 
717.004 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
  • Constitutional isomer: CA00144, CA00210
  • InChI
    InChI=1S/C46H68O6/c1-34(2)19-13-22-37(5)25-16-28-38(6)26-14-23-35(3)20-11-12-21-36(4)24-15-27-39(7)29-17-30-40(8)31-18-32-46(9,10)52-45-44(50)43(49)42(48)41(33-47)51-45/h11-12,14-17,19-21,23-30,41-45,47-50H,13,18,22,31-33H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,35-20+,36-21+,37-25+,38-26+,39-27+,40-30+/t41-,42-,43+,44-,45+/m1/s1
    InChIKey
    WEELHWARVOLEJX-WPNRICMMSA-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/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
    XLogP
    12.370
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    6
    LipinskiFailures
    2
    Complexity of molecule
    0.050
    Number of heavy atoms
    52
    TPSA
    (Topological Polar Surface Area) 
    99.380 Å2
    Source organisms
    Halorhodospira abdelmalekii (Ref.326) - purple sulfur bacteria
    Halorhodospira halochloris (Ref.326) - purple sulfur bacteria
    References
  • Ref.326 : Shinichi Takaichi, Takashi Maoka, Satoshi Hanada, Johannes F. Imhoff, Archives of Microbiology, March 2001, Volume 175, Issue 3, pp 161-167, "Dihydroxylycopene diglucoside diesters: a novel class of carotenoids from the phototrophic purple sulfur bacteria Halorhodospira abdelmalekii and Halorhodospira halochloris".
  • CAS
    33589-27-4
    Links to other DB
    KNApSAcK: C00022855
    LipidBank: VCA1048
    ProCarDB: C0177

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