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Entry
CA01014                                                            

Classification
Carotenoid Name
3β-hydroxy-5α,6α-epoxy-7-megastigmen-9-one;
3beta-hydroxy-5alpha,6alpha-epoxy-7-megastigmen-9-one
IUPAC name (3S,5R,6R)-9-Apo-3-hydroxy-5,6-epoxy-5,6-dihyhydro-beta-caroten-9-one
Formula
C13H20O3
Molecular Weight 
224.29 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
2 including one ketone (2 in total)
Number of
conjugated multiple bonds 
2 including one ketone (2 in total)
Isomers 
  • Constitutional isomer: CA01021, CA01019, CA01012, CA01118, CA01015, CA00805, CA00843
  • Conformer: CA01022
  • InChI
    InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12+,13-/m0/s1
    InChIKey
    VYKLRWGPNUVKNC-IRIVYCKASA-N
    Canonical SMILES
    CC(=O)/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O
    XLogP
    1.187
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.194
    Number of heavy atoms
    16
    TPSA
    (Topological Polar Surface Area) 
    49.830 Å2
    Source organisms
    Solanum lyratum (Ref.394) - Land plant: Solanaceae: Inedible plant for humans
    References
  • Ref.394 : Yue, Xi-dian; Yao, Fang; Zhang, Lei; Li, Gui-sheng; Dai, Sheng-jun, Zhongguo Zhongyao Zazhi (2014), 39(3), 453-456., "Sesquiterpenoids from Solanum lyratum".
  • CAS
    50281-42-0
    Links to other DB

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