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Entry
CA00860                                                            

Classification
Carotenoid Name
Hydroxysintaxanthin 5,6-epoxide
IUPAC name 5,6-Epoxy-3-hydroxy-5,6,7',8'-tetrahydro-7'-apo-beta-caroten-8'-one
Formula
C31H42O3
Molecular Weight 
462.646 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one ketone (9 in total)
Number of
conjugated multiple bonds 
9 including one ketone (9 in total)
Isomers 
  • Constitutional isomer: CA01008, CA00792, CA00838
  • InChI
    InChI=1S/C31H42O3/c1-23(13-9-10-14-24(2)17-12-18-26(4)27(5)32)15-11-16-25(3)19-20-31-29(6,7)21-28(33)22-30(31,8)34-31/h9-20,28,33H,21-22H2,1-8H3/b10-9+,15-11+,17-12+,20-19+,23-13+,24-14+,25-16+,26-18+
    InChIKey
    HPOMATRGLHSHPK-WXJYQQGCSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C)/C)/C)/C=C/C=C(/C=C/C12OC2(C)CC(CC1(C)C)O)\C
    XLogP
    6.980
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    1
    Complexity of molecule
    0.092
    Number of heavy atoms
    34
    TPSA
    (Topological Polar Surface Area) 
    49.830 Å2
    Source organisms
    Citrus sinensis  - Land plant: orange
    References

    CAS
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    Links to other DB

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