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Entry
CA00274                                                            

Classification
Carotenoid Name
2'-Hydroxyflexixanthin trimethyl ether
IUPAC name 3,1',2'-Trimethoxy-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-4-one
Formula
C43H60O4
Molecular Weight 
640.91 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including one ketone (13 in total)
Number of
conjugated multiple bonds 
13 including one ketone (13 in total)
Isomers 
  • Constitutional isomer: CA00897
  • InChI
    InChI=1S/C43H60O4/c1-32(21-16-23-34(3)24-18-26-36(5)28-30-40(46-12)43(9,10)47-13)19-14-15-20-33(2)22-17-25-35(4)27-29-38-37(6)41(44)39(45-11)31-42(38,7)8/h14-30,39-40H,31H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,29-27+,30-28+,32-19+,33-20+,34-23+,35-25+,36-26+
    InChIKey
    ZUECSZNFGDSAJE-WADUVYEXSA-N
    Canonical SMILES
    COC(C(OC)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)C(CC1(C)C)OC)\C)\C)/C)/C)/C
    XLogP
    11.072
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    4
    LipinskiFailures
    2
    Complexity of molecule
    0.056
    Number of heavy atoms
    47
    TPSA
    (Topological Polar Surface Area) 
    44.760 Å2
    Source organisms
    Micrococcus sp.  - Actinobacteria
    References

    CAS
    -
    Links to other DB

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