AF Toxin II (CHEBI:172551)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:172551 - AF Toxin II

Take structure to advanced search

ChEBI ID	CHEBI:172551
ChEBI Name	AF Toxin II
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C17H24O6
Net Charge	0
Average Mass	324.373
Monoisotopic Mass	324.15729
SMILES	CCC(C)C(O)C(=O)OC(/C=C/C=C/C=C/C(=O)O)C1(C)CO1
InChI	InChI=1S/C17H24O6/c1-4-12(2)15(20)16(21)23-13(17(3)11-22-17)9-7-5-6-8-10-14(18)19/h5-10,12-13,15,20H,4,11H2,1-3H3,(H,18,19)/b6-5+,9-7+,10-8+
InChIKey	PXZGUAVTZUPRMI-NRIIQWGUSA-N

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	blood plasma (BTO:0000131)	MetaboLights (MTBLS2633)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	AF Toxin II (CHEBI:172551) is a medium-chain fatty acid (CHEBI:59554)

IUPAC Name
(2E,4E,6E)-8-(2-hydroxy-3-methylpentanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid

Manual Xrefs	Databases
4946907	ChemSpider

Registry Numbers	Sources
CAS:108102-60-9	ChemIDplus