Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00201   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00201                                                            

Classification
Carotenoid Name
3-Hydroxy-β-zeacarotene;
3-Hydroxy-beta-zeacarotene
IUPAC name (3R)-7',8'-Dihydro-beta,psi-caroten-3-ol
Formula
C40H58O
Molecular Weight 
554.864 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
  • Constitutional isomer: CA00074, CA00073, CA00202
  • InChI
    InChI=1S/C40H58O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14,16-19,21-24,26-28,38,41H,13,15,20,25,29-30H2,1-10H3/b12-11+,21-14+,22-16+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1
    InChIKey
    NDQJOTBVTPZBKX-KVAFJYRMSA-N
    Canonical SMILES
    O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)C
    XLogP
    12.617
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    2
    Complexity of molecule
    0.061
    Number of heavy atoms
    41
    TPSA
    (Topological Polar Surface Area) 
    20.230 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
    50706-39-3
    Links to other DB
    KNApSAcK: C00022844
    LipidBank: VCA1035

       Search other references with Google Scholar