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Entry
CA00287                                                            

Classification
Carotenoid Name
Neurosporaxanthin
IUPAC name 4'-Apo-beta,psi-caroten-4'-oic acid
Formula
C35H46O2
Molecular Weight 
498.718 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one carboxylic acid (12 in total)
Number of
conjugated multiple bonds 
12 including one carboxylic acid (12 in total)
Isomers 
  • Constitutional isomer: CA01123
  • InChI
    InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+
    InChIKey
    UGJYMKZYSUMAKJ-ZGMBEONKSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C
    XLogP
    11.383
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.072
    Number of heavy atoms
    37
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Source organisms
    Neurospora crassa (Ref.276) - Fungi: mold
    Neurospora sitophila (Ref.276) - Fungi: mold
    References
  • Ref.276 : A. J. Aasen, and S. Liaaen-Jensen, Acta Chemica Scandinavica (1965), pp.1843-1853, "Fungal Carotenoids - The Structure of the Carotenoid Acid Neurosporaxanthin".
  • CAS
    2468-88-4
    Links to other DB
    KEGG COMPOUND: C08607
    KNApSAcK: C00003781
    LipidBank: VCA1124

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