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Entry
CA00090                                                            

Classification
Carotenoid Name
Monodemethyl spirilloxanthin;
all-trans-Bacteriopurpurin;
Hydroxyspirilloxanthin
IUPAC name 1'-Methoxy-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-psi,psi-caroten-1-ol
Formula
C41H58O2
Molecular Weight 
582.874 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: CA00156, CA00165, CA00166, CA00265, CA00376
  • InChI
    InChI=1S/C41H58O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-31,42H,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,30-18+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+
    InChIKey
    SSZVJOJPPUPCBF-JARCNSDHSA-N
    Canonical SMILES
    COC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/CC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C
    XLogP
    12.661
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    43
    TPSA
    (Topological Polar Surface Area) 
    29.460 Å2
    Source organisms
    Rhodospirillum rubrum  - Alphaproteobacteria: phototrophic purple bacteria
    References

    CAS
    16176-79-7
    Links to other DB
    KEGG COMPOUND: C15879
    KNApSAcK: C00022891
    LipidBank: VCA1055

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