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Entry
CA00425                                                            

Classification
Carotenoid Name
5,6-Diepilatoxanthin
IUPAC name (3S,5S,6S,3'S,5'R,6'S)-5',6'-Epoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5,6,3'-tetrol
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: CA00426
  • 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-AEQAXKLNSA-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. longum (Ref.286) - Land plant: red spice paprika
    References
  • Ref.286 : Deli, Jozsef; Molnar, Peter; Matus, Zoltan; Toth, Gyula; Steck, Andrea; Pfander, Hanspeter, Helvetica Chimica Acta (1998), 81(7), 1233-1241., "Isolation of carotenoids with 3,5,6-trihydroxy-5,6-dihydro-β-end groups from red paprika (Capsicum annuum)".
  • CAS
    211937-37-0
    Links to other DB
    KNApSAcK: C00022946

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