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CHEBI:68208 - BU-4704

ChEBI IDCHEBI:68208
ChEBI NameBU-4704
Stars
DefinitionAn aryl sulfate that is phenyl hydrogen sulfate substituted by a (1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dien-1-yl group at position 4. An Aspergillus metabolite isolated from Aspergillus and Aspergillus fumigatus.
Last Modified13 January 2014
DownloadsMolfile
FormulaC19H14N2O5S
Net Charge0
Average Mass382.397
Monoisotopic Mass382.06234
SMILES[C-]#[N+]C(=C\c1ccc(OC)cc1)/C(=C/c1ccc(OS(=O)(=O)O)cc1)[N+]#[C-]
InChIInChI=1S/C19H14N2O5S/c1-20-18(12-14-4-8-16(25-3)9-5-14)19(21-2)13-15-6-10-17(11-7-15)26-27(22,23)24/h4-13H,3H3,(H,22,23,24)/b18-12-,19-13-
InChIKeyAFDVXUYMZKBPPT-BKHHGCLFSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (21667925)
Aspergillus fumigatus (ncbitaxon:746128) - PubMed (21667925) Co-culture of fungus Aspergillus fumigatus with the bacteria streptomyces peucetius, BuOH extract.
Streptomyces peucetius (ncbitaxon:1950) - PubMed (21667925) Co-culture of fungus Aspergillus fumigatus with the bacteria streptomyces peucetius, BuOH extract.
Roles Classification
Biological Role:
Aspergillus metabolite  Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
ChEBI Ontology
Outgoing Relation(s)
BU-4704 (CHEBI:68208) has role Aspergillus metabolite (CHEBI:76956)
BU-4704 (CHEBI:68208) is a aromatic ether (CHEBI:35618)
BU-4704 (CHEBI:68208) is a aryl sulfate (CHEBI:37919)
BU-4704 (CHEBI:68208) is a isocyanide (CHEBI:35353)
IUPAC Name 
4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dien-1-yl]phenyl hydrogen sulfate
Registry NumbersSources
Reaxys:21731183Reaxys
Citations