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Entry
CA00288                                                            
Classification
Carotenoid Name
Neurosporaxanthin methyl ester
IUPAC name Methyl 4'-apo-beta,psi-caroten-4'-oate
Formula
C36H48O2
Molecular Weight 
512.744 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one carboxylic acid methyl ester (12 in total)
Number of
conjugated multiple bonds 
12 including one carboxylic acid methyl ester (12 in total)
Isomers 
InChI

InChIKey

Canonical SMILES

XLogP
11.704
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.070
Number of heavy atoms
38
TPSA
(Topological Polar Surface Area) 
26.300 Å2
Reaction
Pathway
Major carotenoid information

Minor carotenoid information

Source organisms
Verticillium agaricinum (Ref.299) - Fungi: mold (Ascomycota - Plectosphaerellaceae)
Nectria cinnabarina (Ref.300) - Fungi: mold (Ascomycota - Nectriaceae)
References
  • Ref.299: Valadon, L. R. G.; Mummery, Rosemary S., Phytochemistry (Elsevier) (1977), 16(5), 613-14., "Natural β-apo-4'-carotenoic acid methyl ester in the fungus Verticillium agaricinum".
  • Ref.300: Fiasson, Jean L.; Bouchez, Marie P., Fiasson, Jean L.; Bouchez, Marie P., "Chemotaxonomy of fungi. XIII. Presence of neurosporaxanthine methyl ester in the ascomycete, Nectria cinnabarina".
    • CAS
    5389-78-6
    Links to other DB
    KNApSAcK: C00023103

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