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Entry
CA00358                                                            

Classification
Carotenoid Name
Corbiculaxanthin 3'-acetate
IUPAC name (3S,3'S,4'R,5'R,6'R)-3'-Ethanoyloxy-6',7'-didehydro-3,4,5'-triol
Formula
C42H58O5
Molecular Weight 
642.884 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
  • Constitutional isomer: CA00429, CA00999, CA00765
  • InChI
    InChI=1S/C42H58O5/c1-29(18-14-20-31(3)22-24-36-33(5)39(45)37(44)28-40(36,7)8)16-12-13-17-30(2)19-15-21-32(4)23-25-38-41(9,10)26-35(47-34(6)43)27-42(38,11)46/h12-24,35,37,39,44-46H,26-28H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,29-16+,30-17+,31-20+,32-21+/t25-,35-,37-,39+,42+/m0/s1
    InChIKey
    SCJRNAKKXUSBHB-SCIFPNSYSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)[C@@H](O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C)\C
    XLogP
    11.102
    Hydrogen Bond donors
    (Lipinski's definition)
    3
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    5
    LipinskiFailures
    2
    Complexity of molecule
    0.286
    Number of heavy atoms
    47
    TPSA
    (Topological Polar Surface Area) 
    86.990 Å2
    Source organisms
    Corbicula japonica (Ref.221) - Shellfish: bivalve
    Corbicula sandai (Ref.221) - Shellfish: bivalve
    Corbicula clam (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
    865866-06-4
    Links to other DB
    MassBank: CA000033

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