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Entry
CA01011                                                            

Classification
Carotenoid Name
6-methyl-5-hepten-2-one;
MHO;
Isoprenylacetone;
Sulcatone
IUPAC name 5'-Apo-psi-caroten-5'-one
Formula
C8H14O
Molecular Weight 
126.192 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • Contribute to tomato flavor (Ref.393).
  • Number of
    conjugated double bonds 
    0
    Number of
    conjugated multiple bonds 
    0
    Isomers 
    InChI
    InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
    InChIKey
    UHEPJGULSIKKTP-UHFFFAOYSA-N
    Canonical SMILES
    CC(=O)CCC=C(C)C
    XLogP
    1.796
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    0
    Complexity of molecule
    0.000
    Number of heavy atoms
    9
    TPSA
    (Topological Polar Surface Area) 
    17.070 Å2
    Source organisms
    Solanum lycopersicum (Ref.393) - Land plant: Solanaceae: tomato
    Laurus nobilis L. (Ref.397) - 
    References
  • Ref.393 : Jonathan T Vogel, Denise M Tieman, Charles A Sims, Asli Z Odabasi, David G Clark, and Harry J Klee, J Sci Food Agric. 2010 Oct;90(13):2233-40. doi: 10.1002/jsfa.4076., "Carotenoid content impacts flavor acceptability in tomato (Solanum lycopersicum).".
  • Ref.397 : Yahyaa, Mosaab; Berim, Anna; Isaacson, Tal; Marzouk, Sally; Bar, Einat; Davidovich-Rikanati, Rachel; Lewinsohn, Efraim; Ibdah, Mwafaq, ournal of Agricultural and Food Chemistry¬†(2015),¬†63(37),¬†8275-8282., "Isolation and Functional Characterization of Carotenoid Cleavage Dioxygenase-1 from Laurus nobilis L. (Bay Laurel) Fruits".
  • CAS
    110-93-0
    Links to other DB
    KEGG COMPOUND: C07287

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