Pestalic acid B (CHEBI:214893)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:214893 - Pestalic acid B

Take structure to advanced search

ChEBI ID	CHEBI:214893
ChEBI Name	Pestalic acid B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C18H26O5
Net Charge	0
Average Mass	322.401
Monoisotopic Mass	322.17802
SMILES	CCCCC/C=C/C1=C[C@H](O)[C@@H]2O[C@]2(C/C=C(\C)C(=O)O)[C@@H]1O
InChI	InChI=1S/C18H26O5/c1-3-4-5-6-7-8-13-11-14(19)16-18(23-16,15(13)20)10-9-12(2)17(21)22/h7-9,11,14-16,19-20H,3-6,10H2,1-2H3,(H,21,22)/b8-7+,12-9+/t14-,15+,16-,18+/m0/s1
InChIKey	DZTHODQMFYKLTC-CJONYWBXSA-N

Species of Metabolite	Component	Source	Comments
Pestalotiopsis (ncbitaxon:37840)	-	PubMed (28463686)

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	Pestalic acid B (CHEBI:214893) is a heterocyclic fatty acid (CHEBI:48847)

IUPAC Name
(E)-4-[(1R,2R,5S,6S)-3-[(E)-hept-1-enyl]-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid

Manual Xrefs	Databases
78442157	ChemSpider