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CHEBI:212226 - Demethyl-harzianic acid

ChEBI IDCHEBI:212226
ChEBI NameDemethyl-harzianic acid
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SubmitterMetaboLights
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FormulaC18H25NO6
Net Charge0
Average Mass351.399
Monoisotopic Mass351.16819
SMILESCCC/C=C/C=C/C(O)=C1\C(=O)NC(CC(O)(C(=O)O)C(C)C)C1=O
InChIInChI=1S/C18H25NO6/c1-4-5-6-7-8-9-13(20)14-15(21)12(19-16(14)22)10-18(25,11(2)3)17(23)24/h6-9,11-12,20,25H,4-5,10H2,1-3H3,(H,19,22)(H,23,24)/b7-6+,9-8+,14-13+
InChIKeyKFPNOBOIRHFOMC-DPDQWBGVSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Demethyl-harzianic acid (CHEBI:212226) is a heterocyclic fatty acid (CHEBI:48847)
IUPAC Name 
2-hydroxy-2-[[(4E)-4-[(2E,4E)-1-hydroxyocta-2,4-dienylidene]-3,5-dioxopyrrolidin-2-yl]methyl]-3-methylbutanoic acid
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