Phomopsone C (CHEBI:213995)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:213995 - Phomopsone C

Take structure to advanced search

ChEBI ID	CHEBI:213995
ChEBI Name	Phomopsone C
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C22H28O7
Net Charge	0
Average Mass	404.459
Monoisotopic Mass	404.18350
SMILES	CCCCOC(=O)[C@@]1(C(=O)[C@@H](C)CC)O[C@@]12C1=COC(C)=CC1=CC(=O)[C@]2(C)O
InChI	InChI=1S/C22H28O7/c1-6-8-9-27-19(25)21(18(24)13(3)7-2)22(29-21)16-12-28-14(4)10-15(16)11-17(23)20(22,5)26/h10-13,26H,6-9H2,1-5H3/t13-,20-,21+,22+/m0/s1
InChIKey	DGWZNXVWPPDPOP-KZPWJOJVSA-N

Species of Metabolite	Component	Source	Comments
Phomopsis (ncbitaxon:34399)	-	PubMed (32222428)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Phomopsone C (CHEBI:213995) is a oxo carboxylic acid (CHEBI:25754)

IUPAC Name
butyl (2'R,7R,8R)-7-hydroxy-3,7-dimethyl-2'-[(2S)-2-methylbutanoyl]-6-oxospiro[isochromene-8,3'-oxirane]-2'-carboxylate