Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00176   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00176                                                            

Classification
Carotenoid Name
Methoxyspheroidenone
IUPAC name 1,1'-Dimethoxy-3,4-didehydro-1,2,1',2',7',8'-hexahydro-psi,psi-caroten-2-one
Formula
C42H62O3
Molecular Weight 
614.916 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11 including one ketone (11 in total)
Number of
conjugated multiple bonds 
11 including one ketone (11 in total)
Isomers 
  • Constitutional isomer: CA00158
  • InChI
    InChI=1S/C42H62O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-16,18,20-25,27-29,31-32H,17,19,26,30,33H2,1-12H3/b14-13+,22-15+,23-16+,27-18+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+
    InChIKey
    DUHDYFGXWSZKKS-HHIGAVIFSA-N
    Canonical SMILES
    COC(CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(=O)C(OC)(C)C)\C)\C)\C)/C)/C)/C)(C)C
    XLogP
    12.047
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    45
    TPSA
    (Topological Polar Surface Area) 
    35.530 Å2
    Source organisms
    Rhodobacter sphaeroides (Ref.507) - Alphaproteobacteria: phototrophic purple non-sulfur bacteria
    References
  • Ref.507 : George Britton, Harish C. Malhotra, Raj Kumari Singh 1, Sandra Taylor, Trevor W. Goodwin, Avraham Ben-Aziz, Phytochemistry, Volume 15, Issue 12, 1976, Pages 1971-1972, "Methoxyspheroidene and methoxyspheroidenone, two carotenoids from Rhodopseudomonas spheroides".
  • CAS
    62691-07-0
    Links to other DB

       Search other references with Google Scholar