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CHEBI:68109 - penipanoid A

ChEBI IDCHEBI:68109
ChEBI Namepenipanoid A
Stars
DefinitionA member of the class of benzoic acids that is benzoic acid substituted by a 1H-1,2,4-triazol-1-yl group at position 2 which in turn is substituted by a 4-hydroxybenzyl group at position 5. It has been isolated from Penicillium paneum.
Last Modified13 January 2014
DownloadsMolfile
FormulaC16H13N3O3
Net Charge0
Average Mass295.298
Monoisotopic Mass295.09569
SMILESO=C(O)c1ccccc1-n1ncnc1Cc1ccc(O)cc1
InChIInChI=1S/C16H13N3O3/c20-12-7-5-11(6-8-12)9-15-17-10-18-19(15)14-4-2-1-3-13(14)16(21)22/h1-8,10,20H,9H2,(H,21,22)
InChIKeyOLKCKDFOTMJWNW-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Penicillium paneum (ncbitaxon:68879) - PubMed (21495659) Ethylacetate extract of fermented rice substrate Strain: SD 44
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
Penicillium metabolite  Any fungal metabolite produced during a metabolic reaction in Penicillium.
ChEBI Ontology
Outgoing Relation(s)
penipanoid A (CHEBI:68109) has role Penicillium metabolite (CHEBI:76964)
penipanoid A (CHEBI:68109) is a benzoic acids (CHEBI:22723)
penipanoid A (CHEBI:68109) is a phenols (CHEBI:33853)
penipanoid A (CHEBI:68109) is a triazoles (CHEBI:35727)
IUPAC Name 
2-[5-(4-hydroxybenzyl)-1H-1,2,4-triazol-1-yl]benzoic acid
Registry NumbersSources
Reaxys:21548732Reaxys
Citations