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Entry
CA00426                                                            

Classification
Carotenoid Name
Latoxanthin
IUPAC name (3S,5R,6R,3'S,5'R,6'S)-5',6'-Epoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5,6,3'-tetorol
Formula
C40H58O5
Molecular Weight 
618.864 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
  • Constitutional isomer: CA00355, CA00356, CA00427, CA00446, CA00447, CA00702, CA00751
  • Conformer: CA00425
  • InChI
    InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-23-39(44)35(5,6)25-33(41)27-37(39,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)45-40/h11-24,33-34,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39+,40-/m0/s1
    InChIKey
    IHFACKVTKFGBBA-UVAHLJQVSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@@]1(O)C(C)(C)C[C@@H](C[C@@]1(C)O)O)\C
    XLogP
    8.375
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    5
    LipinskiFailures
    1
    Complexity of molecule
    0.301
    Number of heavy atoms
    45
    TPSA
    (Topological Polar Surface Area) 
    93.450 Å2
    Source organisms
    Capsicum annuum var. lycopersiciforme flavum (Ref.287) - Land plant: yellow paprika
    Rosa foetida (Ref.285) - Land plant: Rosaceae: rose petal
    References
  • Ref.287 : V Nagy, A Agocs, E Turcsi, P Molnár, Z Szabó, J Deli, Tetrahedron Letters, Volume 48, Issue 51, 17 December 2007, Pages 9012–9014, "Latoxanthin, a minor carotenoid isolated from the fruits of yellow paprika (Capsicum annuum var. lycopersiciforme flavum)".
  • Ref.285 : Edith Märki-Fischer, Richard Buchecker, and Conrad Hans Eugster, Helvetica Chimica Acta Volume 67, Issue 8, pages 2143–2154, 19 Dezember 1984, "Eine Neuuntersuchung der Carotinoide aus Rosa foetida: Struktur von 12 neuen Carotinoiden; stereoisomere Luteoxanthine, Auroxanthine, Latoxanthine und Latochrome".
  • CAS
    95034-11-0
    Links to other DB
    KNApSAcK: C00022945

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