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Entry
CA00968                                                            

Classification
Carotenoid Name
Pyrrhoxanthin 5,8-furanoxide
IUPAC name (3S,5R,6S,3'R)-5,8-Epoxy-3'-ethanoyloxy-3-hydroxy-6,7,7',8'-tetradehydro-5,6,7,8-tetrahydro-12',13',20'-trinor-beta,beta-caroten-19,11-olide
Formula
C39H48O6
Molecular Weight 
612.774 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
7 including one lactone (7 in total)
Number of
conjugated multiple bonds 
9 including one lactone (9 in total)
Isomers 
  • Constitutional isomer: CA00982, CA00578, CA00675
  • InChI
    InChI=1S/C39H48O6/c1-25(16-17-33-27(3)19-31(43-28(4)40)24-37(33,5)6)14-12-10-11-13-15-26(2)18-30-20-32(36(42)44-30)34-21-35-38(7,8)22-29(41)23-39(35,9)45-34/h10-15,18,20-21,29,31,34,41H,19,22-24H2,1-9H3/b12-10+,13-11+,25-14+,26-15+,30-18-/t29-,31+,34?,39+/m0/s1
    InChIKey
    FBTFPENKSFBRHH-SVHHAJEZSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C\C=C(\C=C/1\C=C(C(=O)O1)C1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C#CC1=C(C)C[C@H](CC1(C)C)OC(=O)C
    XLogP
    7.076
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    6
    LipinskiFailures
    1
    Complexity of molecule
    0.333
    Number of heavy atoms
    45
    TPSA
    (Topological Polar Surface Area) 
    82.060 Å2
    Source organisms
    Corbicula japonica (Ref.221) - Shellfish: bivalve
    References
  • Ref.221 : Maoka, Takashi; Fujiwara, Yasuhiro; Hashimoto, Keiji; Akimoto, Naoshige, Journal of Agricultural and Food Chemistry¬†(2005),¬†53(21),¬†8357-8364. "Carotenoids in Three Species of Corbicula Clams, Corbicula japonica, Corbicula sandai, and Corbicula sp. (Chinese Freshwater Corbicula Clam)".
  • CAS
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