JBIR-15 (CHEBI:218248)

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CHEBI:218248 - JBIR-15

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ChEBI ID	CHEBI:218248
ChEBI Name	JBIR-15
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C22H34N4O4
Net Charge	0
Average Mass	418.538
Monoisotopic Mass	418.25801
SMILES	C/C=C/C=C/C=C/C(=O)N[C@H]1CCCNC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C1=O
InChI	InChI=1S/C22H34N4O4/c1-6-7-8-9-10-13-18(27)25-17-12-11-14-23-20(28)16(4)24-21(29)19(15(2)3)26(5)22(17)30/h6-10,13,15-17,19H,11-12,14H2,1-5H3,(H,23,28)(H,24,29)(H,25,27)/b7-6+,9-8+,13-10+/t16-,17-,19-/m0/s1
InChIKey	IBQPLRWXHSRNAW-VUOPYGPLSA-N

Species of Metabolite	Component	Source	Comments
Aspergillus (ncbitaxon:5052)	-	PubMed (19661713)

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	JBIR-15 (CHEBI:218248) is a oligopeptide (CHEBI:25676)

IUPAC Name
(2E,4E,6E)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4,6-trienamide

Manual Xrefs	Databases
25034531	ChemSpider