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Entry
CA00221                                                            

Classification
Carotenoid Name
Celaxanthin;
(3'Z)-Celaxanthin
IUPAC name (3'Z)-3',4'-Didehydro-beta,psi-caroten-3-ol
Formula
C40H54O
Molecular Weight 
550.832 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
  • Cis/trans isomer: CA00197, CA00950
  • InChI
    InChI=1S/C40H54O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-28,38,41H,29-30H2,1-10H3/b12-11+,20-13-,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1
    InChIKey
    YYAZSYBBIFIQJT-XILCIDOWSA-N
    Canonical SMILES
    O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C\C=C(C)C)\C)\C)\C)/C)/C)C
    XLogP
    12.533
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    2
    Complexity of molecule
    0.063
    Number of heavy atoms
    41
    TPSA
    (Topological Polar Surface Area) 
    20.230 Å2
    Source organisms
    Celastrus orbiculatus  - Land plant
    References

    CAS
    472-74-2
    Links to other DB
    MassBank: CA000146

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