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Entry
CA00088                                                            

Classification
Carotenoid Name
Dihydroxylycopene;
1,1'-Dihydroxylycopene
IUPAC name 1,2,1',2'-Tetrahydro-psi,psi-carotene-1,1'-diol
Formula
C40H60O2
Molecular Weight 
572.88 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: CA00123, CA00225, CA00333
  • InChI
    InChI=1S/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-16,19-28,41-42H,17-18,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
    InChIKey
    FOHPEEJTFCJHNI-FIKDCGPASA-N
    Canonical SMILES
    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=C/C=C(/CCCC(O)(C)C)\C)\C
    XLogP
    12.370
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    42
    TPSA
    (Topological Polar Surface Area) 
    40.460 Å2
    Source organisms
    Rhodobacter sphaeroides (Ref.208) - Alphaproteobacteria: phototrophic purple non-sulfur bacteria
    References
  • Ref.208 : M Albrecht, A Ruther, G Sandmann, J. Bacteriol. December 1997 vol. 179 no. 23 7462-7467, "Purification and biochemical characterization of a hydroxyneurosporene desaturase involved in the biosynthetic pathway of the carotenoid spheroidene in Rhodobacter sphaeroides.".
  • CAS
    4212-57-1
    Links to other DB
    KNApSAcK: C00022897
    LipidBank: VCA1034
    ProCarDB: C0169

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