Paralactonic acid E (CHEBI:210474)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:210474 - Paralactonic acid E

Take structure to advanced search

ChEBI ID	CHEBI:210474
ChEBI Name	Paralactonic acid E
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C22H20O4
Net Charge	0
Average Mass	348.398
Monoisotopic Mass	348.13616
SMILES	C/C=C/C=C/[C@@H]1OC(=O)c2cc(C(=O)O)cc(-c3ccccc3)c2[C@@H]1C
InChI	InChI=1S/C22H20O4/c1-3-4-6-11-19-14(2)20-17(15-9-7-5-8-10-15)12-16(21(23)24)13-18(20)22(25)26-19/h3-14,19H,1-2H3,(H,23,24)/b4-3+,11-6+/t14-,19+/m1/s1
InChIKey	DAMIYZRHNWHJME-RIFTUHMSSA-N

Species of Metabolite	Component	Source	Comments
Paraconiothyrium (ncbitaxon:300251)	-	PubMed (30496810)

Roles Classification

endocrine disruptor Any compound that can disrupt the functions of the endocrine (hormone) system

ChEBI Ontology

Outgoing Relation(s)
	Paralactonic acid E (CHEBI:210474) is a phthalate ester (CHEBI:35484)

IUPAC Name
(3S,4S)-4-methyl-1-oxo-3-[(1E,3E)-penta-1,3-dienyl]-5-phenyl-3,4-dihydroisochromene-7-carboxylic acid

Manual Xrefs	Databases
71116008	ChemSpider