CHEBI:214910 - Pestalic acid E

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Pestalic acid E
ChEBI ID CHEBI:214910
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C19H24O6
Net Charge 0
Average Mass 348.395
Monoisotopic Mass 348.15729
InChI InChI=1S/C19H24O6/c1-3-4-5-6-7-8-13-14(11-20)15(21)17-19(25-17,16(13)22)10-9-12(2)18(23)24/h7-9,17,20H,3-6,10-11H2,1-2H3,(H,23,24)/b8-7+,12-9+/t17-,19+/m1/s1
InChIKey UJNVMSXVUCFBMB-SLHMXGKOSA-N
SMILES O=C1C(=C(C(=O)[C@@H]2[C@]1(O2)C/C=C(/C(=O)O)\C)CO)/C=C/CCCCC
Metabolite of Species Details
Pestalotiopsis (NCBI:txid37840) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Pestalic acid E (CHEBI:214910) is a heterocyclic fatty acid (CHEBI:48847)
IUPAC Name
(E)-4-[(1R,6S)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
Manual Xref Database
78442160 ChemSpider
View more database links