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Entry
CA00804                                                            

Classification
Carotenoid Name
3-Hydroxy-β-damascone;
3-Hydroxy-beta-damascone;
(8E)-3-hydroxymegastigma-5,8-dien-7-one
IUPAC name (3R)-10-Apo-3-Hydroxy-7,8,9,10-tetrahydro-19-nor-8,9-didehydro-beta-caroten-7-one
Formula
C13H20O2
Molecular Weight 
208.29 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
3 including one ketone (3 in total)
Number of
conjugated multiple bonds 
3 including one ketone (3 in total)
Isomers 
  • Constitutional isomer: CA00998, CA01107, CA01111, CA01165, CA01117
  • InChI
    InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+/t10-/m1/s1
    InChIKey
    UPRXEFYRIACHQZ-BRAIEQGRSA-N
    Canonical SMILES
    C/C=C/C(=O)C1=C(C)C[C@H](CC1(C)C)O
    XLogP
    1.858
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    0
    Complexity of molecule
    0.171
    Number of heavy atoms
    15
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Source organisms
    Vitis sp. (Ref.155) - Land plant: grapevine
    References
  • Ref.155 : N. Takatani, K. Nishida, T. Sawabe, T. Maoka, K. Miyashita, M. Hosokawa, Applied Microbiology and Biotechnology (2014), Volume 98, Issue 15, pp 6633-6640, "Identification of a novel carotenoid, 2'-isopentenylsaproxanthin, by Jejuia pallidilutea strain 11shimoA1 and its increased production under alkaline condition".
  • CAS
    35734-61-3
    Links to other DB

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