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Entry
CA00558                                                            

Classification
Carotenoid Name
19'-Hexanoyloxyisomytiloxanthin
IUPAC name (5R,6R,3'R)-19'-Hexanoyloxy-6,3'-dihydroxy-7',8'-didehydro-5,6,7,8-tetrahydro-beta,beta-carotene-3,8-dione
Formula
C46H64O6
Molecular Weight 
712.972 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8 including one ketone (8 in total)
Number of
conjugated multiple bonds 
10 including one ketone (10 in total)
Isomers 
  • Constitutional isomer: CA00229, CA00713
  • InChI
    InChI=1S/C46H64O6/c1-11-12-13-24-43(50)52-32-38(25-26-41-36(5)27-39(47)29-44(41,7)8)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)42(49)31-46(51)37(6)28-40(48)30-45(46,9)10/h14-23,37,39,47,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16+,21-17+,33-18+,34-19+,35-22+,38-23-/t37-,39-,46-/m1/s1
    InChIKey
    LIBOJHYHDLWKKI-XFTVYCRLSA-N
    Canonical SMILES
    CCCCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)/C)/C)\C)/C#CC1=C(C)C[C@H](CC1(C)C)O
    XLogP
    9.487
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    6
    LipinskiFailures
    2
    Complexity of molecule
    0.259
    Number of heavy atoms
    52
    TPSA
    (Topological Polar Surface Area) 
    100.900 Å2
    Source organisms
    Mytilus edulis  - Shellfish: bivalve
    References

    CAS
    119269-60-2
    Links to other DB
    LipidBank: VCA0056

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