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Entry
CA00091                                                            

Classification
Carotenoid Name
Rhodovibrin
IUPAC name 1'-Methoxy-3',4'-didehydro-1,2,1',2'-tetrahydro-psi,psi-carotene-1-ol
Formula
C41H60O2
Molecular Weight 
584.89 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
  • Constitutional isomer: CA00984, CA00182, CA00167
  • InChI
    InChI=1S/C41H60O2/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/h12-17,19-29,31,42H,18,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+
    InChIKey
    CGEVWQFVGBQXOA-WQMGISBJSA-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(/CCCC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C
    XLogP
    12.775
    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
    References
  • Ref.344 : Zhao, Chun-gui; Fu, Qiao-ming; Zhuo, Min-quan; Yang, Su-ping, Weishengwuxue Tongbao (2014), 41(7), 1448-1455., "The relative polarity and stability of each carotenoid of spirilloxanthin biosynthesis pathway by thin-layer chromatography (TLC)".
  • CAS
    5017-53-8
    Links to other DB
    KEGG COMPOUND: C15878
    KNApSAcK: C00022894
    LipidBank: VCA1054
    ProCarDB: C1907

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