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Entry
CA00510                                                            

Classification
Carotenoid Name
2-Hydroxyastaxanthin
IUPAC name (2R,3S,3'S)-2,3,3'-Trihydroxy-beta,beta-carotene-4,4'-dione
Formula
C40H52O5
Molecular Weight 
612.816 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including two ketones (13 in total)
Number of
conjugated multiple bonds 
13 including two ketones (13 in total)
Isomers 
  • Constitutional isomer: CA00672, CA00749, CA00756
  • InChI
    InChI=1S/C40H52O5/c1-26(17-13-19-28(3)21-23-32-30(5)35(42)34(41)25-39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)36(43)37(44)38(45)40(33,9)10/h11-24,34,37-38,41,44-45H,25H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,37+,38-/m0/s1
    InChIKey
    FHWKCLRYHASIMG-JXBZEQIMSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@H]([C@@H](C1(C)C)O)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O)\C
    XLogP
    8.673
    Hydrogen Bond donors
    (Lipinski's definition)
    3
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    5
    LipinskiFailures
    1
    Complexity of molecule
    0.309
    Number of heavy atoms
    45
    TPSA
    (Topological Polar Surface Area) 
    94.830 Å2
    Source organisms

    References

    CAS
    174206-05-4
    Links to other DB
    LipidBank: VCA1175
    ProCarDB: C0288

       Search other references with Google Scholar