Erinacerin F (CHEBI:209667)

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CHEBI:209667 - Erinacerin F

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ChEBI ID	CHEBI:209667
ChEBI Name	Erinacerin F
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C24H31NO7
Net Charge	0
Average Mass	445.512
Monoisotopic Mass	445.21005
SMILES	CCC(C)[C@@H](C(=O)O)N1Cc2c(cc(O)c(C/C=C(\C)CC/C=C(\C)C(=O)O)c2O)C1=O
InChI	InChI=1S/C24H31NO7/c1-5-14(3)20(24(31)32)25-12-18-17(22(25)28)11-19(26)16(21(18)27)10-9-13(2)7-6-8-15(4)23(29)30/h8-9,11,14,20,26-27H,5-7,10,12H2,1-4H3,(H,29,30)(H,31,32)/b13-9+,15-8+/t14?,20-/m0/s1
InChIKey	WJNCJJUXKGZWSO-VVUSLALXSA-N

Species of Metabolite	Component	Source	Comments
Hericium erinaceus (ncbitaxon:91752)	-	PubMed (25565282)

ChEBI Ontology

Outgoing Relation(s)
	Erinacerin F (CHEBI:209667) is a isoleucine derivative (CHEBI:24899)

IUPAC Name
(2E,6E)-8-[2-[(1S)-1-carboxy-2-methylbutyl]-4,6-dihydroxy-1-oxo-3H-isoindol-5-yl]-2,6-dimethylocta-2,6-dienoic acid

Manual Xrefs	Databases
78437943	ChemSpider