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Entry
CA00180                                                            

Classification
Carotenoid Name
R.g.Keto-III
IUPAC name 1,1'-Dimethoxy-1,2,1',2'-tetrahydro-psi,psi-carotene-4,4'-dione
Formula
C42H60O4
Molecular Weight 
628.9 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including two ketones (13 in total)
Number of
conjugated multiple bonds 
13 including two ketones (13 in total)
Isomers 
  • Constitutional isomer: CA00395
  • InChI
    InChI=1S/C42H60O4/c1-33(21-15-23-35(3)25-17-27-37(5)39(43)29-31-41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)40(44)30-32-42(9,10)46-12/h13-28H,29-32H2,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
    InChIKey
    YYCQFETXOGJFMD-IDPZBRFSSA-N
    Canonical SMILES
    COC(CCC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)CCC(OC)(C)C)\C)\C)\C)/C)/C)/C)(C)C
    XLogP
    10.306
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    4
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    46
    TPSA
    (Topological Polar Surface Area) 
    52.600 Å2
    Source organisms
    Rhodopseudomonas globiformis (Ref.341) - Alphaproteobacteria: phototrophic purple non-sulfur bacteria
    References
  • Ref.341 : Schmidt, Karin; Liaaen-Jensen, Synnove, Acta Chemica Scandinavica (1947-1973) (1973), 27(8), 3040-52., "acterial carotenoids.  XLII.  New keto carotenoids from Rhodopseudomonas globiformis (Rhodospirillaceae)".
  • CAS
    52062-28-9
    Links to other DB
    KEGG COMPOUND: C16278
    KNApSAcK: C00023065
    ProCarDB: C0242

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