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Entry
CA00253                                                            

Classification
Carotenoid Name
Bacteriorubixanthinal
IUPAC name (3R)-3-Hydroxy-1'-methoxy-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-19'-al
Formula
C41H56O3
Molecular Weight 
596.858 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: CA00186, CA00505
  • InChI
    InChI=1S/C41H56O3/c1-32(19-13-20-35(4)26-27-39-36(5)29-38(43)30-40(39,6)7)17-11-12-18-33(2)21-14-24-37(31-42)25-15-22-34(3)23-16-28-41(8,9)44-10/h11-27,31,38,43H,28-30H2,1-10H3/b12-11+,19-13+,21-14+,23-16+,25-15+,27-26+,32-17+,33-18+,34-22+,35-20+,37-24-/t38-/m1/s1
    InChIKey
    DFOYVSCLGRVGJK-FYGUBCMKSA-N
    Canonical SMILES
    O=C/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)\C)/C=C/C=C(/C=C/CC(OC)(C)C)\C
    XLogP
    10.461
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    2
    Complexity of molecule
    0.060
    Number of heavy atoms
    44
    TPSA
    (Topological Polar Surface Area) 
    46.530 Å2
    Source organisms
    Erythrobacter longus (Ref.364) - Alphaproteobacteria: marine anoxygenic phototroph with BChl a
    References
  • Ref.364 : S. Takaichi, K. Shimada, and J. Ishidsu, Arch Microbiol.(1990) 153:118-122, "Carotenoids from the aerobic photosynthetic bacterium, Erythrobacter longus: β-Carotene and its hydroxyl derivatives".
  • CAS
    119188-87-3
    Links to other DB
    KNApSAcK: C00022961
    LipidBank: VCA1063
    ProCarDB: C0321

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