JBIR-109 (CHEBI:203699)

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CHEBI:203699 - JBIR-109

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ChEBI ID	CHEBI:203699
ChEBI Name	JBIR-109
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C22H28N2O6
Net Charge	0
Average Mass	416.474
Monoisotopic Mass	416.19474
SMILES	CC(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChI	InChI=1S/C22H28N2O6/c1-14(5-11-19(25)23-18(22(29)30)10-12-20(26)27)13-15(2)21(28)16-6-8-17(9-7-16)24(3)4/h5-9,11,13,15,18H,10,12H2,1-4H3,(H,23,25)(H,26,27)(H,29,30)/b11-5+,14-13+/t15-,18+/m1/s1
InChIKey	MROXIWXRMZGHLJ-DFYRDPISSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces (ncbitaxon:1883)	-	PubMed (22276693)

ChEBI Ontology

Outgoing Relation(s)
	JBIR-109 (CHEBI:203699) is a glutamic acid derivative (CHEBI:24315)

IUPAC Name
(2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid

Manual Xrefs	Databases
28289688	ChemSpider