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Entry
CA01126                                                            

Classification
Carotenoid Name
Hydroxy-diaponeurosporenal
IUPAC name 4,4'-Diapo-7',8'-dihydro-4'-hydroxy-psi,psi-carotene-4-al
Formula
C30H40O2
Molecular Weight 
432.62 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
  • Constitutional isomer: CA00015, CA00880, CA00853, CA00832
  • InChI
    InChI=1S/C30H40O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-11,13-19,21-23,32H,12,20,24H2,1-6H3/b8-7+,15-9+,16-10+,19-11+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+
    InChIKey
    JNAQTYYJMBJZIS-RQVZEEHKSA-N
    Canonical SMILES
    OC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=O)\C)\C)\C)/C)/C)/C
    XLogP
    7.729
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    32
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Source organisms
    Staphylococcus aureus (Ref.540) - Firmicutes - Bacilli
    References
  • Ref.540 : Benjamin N. Mijts, Pyung Cheon Lee, Claudia Schmidt-Dannert, Chemistry & Biology, Volume 12, Issue 4, April 2005, Pages 453–460, "Identification of a Carotenoid Oxygenase Synthesizing Acyclic Xanthophylls: Combinatorial Biosynthesis and Directed Evolution".
  • CAS

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