Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00308   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00308                                                            

Classification
Carotenoid Name
Octadehydro-β-carotene;
Octadehydro-beta-carotene
IUPAC name 3,4,7,8,3',4',7',8'-Octadehydro-beta,beta-carotene
Formula
C40H48
Molecular Weight 
528.784 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
7, 2, and 2 (11 in total)
Number of
conjugated multiple bonds 
13
Isomers 
  • Constitutional isomer: CA00770, CA00778, CA00781
  • InChI
    InChI=1S/C40H48/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-24H,29-30H2,1-10H3/b12-11+,19-13+,20-14+,31-17+,32-18+,33-21+,34-22+
    InChIKey
    YIEZHIVCQXSQNO-ZKUOVEGJSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C#CC1=C(C)C=CCC1(C)C)/C)/C)/C=C/C=C(/C#CC1=C(C)C=CCC1(C)C)\C
    XLogP
    14.438
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    0
    LipinskiFailures
    1
    Complexity of molecule
    0.341
    Number of heavy atoms
    40
    TPSA
    (Topological Polar Surface Area) 
    0.000 Å2
    Source organisms
    Euglena viridis (Ref.44) - Alga: Euglenoid
    References
  • Ref.44 : A. Fiksdahl, S. Liaaen-Jensen, Phytochemistry, Vol.27, No.5, pp. 1447 - 1450, 1988 "Diacetylenic carotenoids from Euglena viridis".
  • CAS
    116180-16-6
    Links to other DB
    KNApSAcK: C00022801

       Search other references with Google Scholar