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Entry
CA00029                                                            

Classification
Carotenoid Name
4,4'-Diaponeurosporen-4-oic acid ester
IUPAC name 7',8'-Dihydro-4,4'-diapo-psi,psi-caroten-4-oic acid-ester
Formula
C33H46O2
Molecular Weight 
474.698 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10 including one ketone (10 in total)
Number of
conjugated multiple bonds 
10 including one ketone (10 in total)
Isomers 
  • Constitutional isomer: CA00290
  • InChI
    InChI=1S/C33H46O2/c1-9-26-35-33(34)32(8)25-15-24-31(7)23-14-21-29(5)18-11-10-17-28(4)20-13-22-30(6)19-12-16-27(2)3/h10-11,13-18,20-25H,9,12,19,26H2,1-8H3/b11-10+,20-13+,21-14+,24-15+,28-17+,29-18+,30-22+,31-23+,32-25+
    InChIKey
    VQWCRDWFRUUDNG-MHUYTUSRSA-N
    Canonical SMILES
    CCCOC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C
    XLogP
    10.631
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    35
    TPSA
    (Topological Polar Surface Area) 
    26.300 Å2
    Source organisms
    Staphylococcus aureus 209P (Ref.133) - Firmicutes - Bacilli
    References
  • Ref.133 : Richard, F. Taylor, Microbiological Reviews, Spet. 1984, pp. 181-198, "Bacterial Triterpenoids".
  • CAS
    -
    Links to other DB

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