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Entry
CA00427                                                            

Classification
Carotenoid Name
Latochrome
IUPAC name (3S,5R,6R,3'S,5'R,8'RS)-5',8'-Epoxy-5,6,5',8'-tetrahydro-beta,beta-carotene-3,5,6,3'-tetrol
Formula
C40H58O5
Molecular Weight 
618.864 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8
Number of
conjugated multiple bonds 
8
Isomers 
  • Constitutional isomer: CA00355, CA00356, CA00425, CA00426, CA00702, CA00751
  • Conformer: CA00446, CA00447
  • InChI
    InChI=1S/C40H58O5/c1-28(17-13-18-30(3)21-22-40(44)37(7,8)25-33(42)27-39(40,10)43)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)45-34/h11-23,32-34,41-44H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,33-,34?,38+,39+,40+/m0/s1
    InChIKey
    WWUKNXCHIOGECP-CXISCKFDSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C1C=C2[C@@](O1)(C)C[C@H](CC2(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
    7.121
    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) 
    90.150 Å2
    Source organisms
    Rosa foetida (Ref.285) - Land plant: Rosaceae: rose petal
    References
  • 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
    95119-71-4
    Links to other DB
    KNApSAcK: C00022951

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