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Entry
CA00456                                                            

Classification
Carotenoid Name
Vaucheriaxanthin 3-acetate 19'-octanoate
IUPAC name (3S,5R,6S,3'S,5'R,6'R)-5,6-Epoxy-3'-ethanoyloxy-19-octanoyloxy-6',7'-didehydro-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5'-diol
Formula
C50H72O7
Molecular Weight 
785.076 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: CA00128, CA00244
  • InChI
    InChI=1S/C50H72O7/c1-12-13-14-15-16-27-45(53)55-36-41(30-31-50-47(8,9)32-42(52)33-49(50,11)57-50)26-20-25-38(3)22-18-17-21-37(2)23-19-24-39(4)28-29-44-46(6,7)34-43(56-40(5)51)35-48(44,10)54/h17-26,28,30-31,42-43,52,54H,12-16,27,32-36H2,1-11H3/b18-17+,23-19+,25-20+,31-30+,37-21+,38-22+,39-24+,41-26-/t29-,42-,43-,48+,49+,50-/m0/s1
    InChIKey
    JYJFYJLLQQTZBJ-AYSGSIDZSA-N
    Canonical SMILES
    CCCCCCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C)/C)/C)\C)/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O
    XLogP
    13.227
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    7
    LipinskiFailures
    2
    Complexity of molecule
    0.240
    Number of heavy atoms
    57
    TPSA
    (Topological Polar Surface Area) 
    105.590 Å2
    Source organisms
    Nannochloropsis salina  - Alga: Eustigmatophyceae
    References

    CAS
    -
    Links to other DB
    LipidBank: VCA1157

       Search other references with Google Scholar