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Entry
CA01077                                                            

Classification
Carotenoid Name

IUPAC name (3R,5R,6S,3'R,5'R,6'S)-3,6-Epoxy-5-hydroxy-1',2',5',6',7',8'-hexahydro-16'-nor-beta,psi-carotene-1',8'-dione
Formula
C40H56O5
Molecular Weight 
616.848 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one ketone (9 in total)
Number of
conjugated multiple bonds 
9 including one ketone (9 in total)
Isomers 
  • Constitutional isomer: CA00424, CA00512, CA00513, CA00650, CA01080, CA01081
  • InChI
    InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-35(45-40)26-39(40,10)43)15-11-12-16-29(2)19-14-20-31(4)36(42)27-38(9)32(5)23-34(44-38)24-33(6)41/h11-22,32,34-35,43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,34-,35+,38+,39-,40-/m1/s1
    InChIKey
    YCHOPPKXFCUQHM-YTVYXYHESA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@H](CC1(C)C)C[C@@]2(C)O)/C)/C)/C=C/C=C(/C(=O)C[C@]1(C)O[C@H](C[C@H]1C)CC(=O)C)\C
    XLogP
    7.719
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    5
    LipinskiFailures
    2
    Complexity of molecule
    0.297
    Number of heavy atoms
    45
    TPSA
    (Topological Polar Surface Area) 
    72.830 Å2
    Source organisms
    Crassostrea gigas (Ref.483) - Shellfish: pacific oyster
    References
  • Ref.483 : Takashi Maoka, Keiji Hashimoto, Naoshige Akimoto, and Yasuhiro Fujiwara, J. Nat. Prod., 2001, 64 (5), pp 578–581, DOI: 10.1021/np000476w, "Structures of Five New Carotenoids from the Oyster Crassostrea gigas".
  • CAS

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