Kasumigamide (CHEBI:197849)

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CHEBI:197849 - Kasumigamide

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ChEBI ID	CHEBI:197849
ChEBI Name	Kasumigamide
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C40H50N8O9
Net Charge	0
Average Mass	786.887
Monoisotopic Mass	786.37008
SMILES	NC(N)=NCCC[C@@H](NC(=O)C[C@H](O)[C@@H](Cc1cnc2ccccc12)NC(=O)CCNC(=O)[C@H](O)Cc1ccccc1)C(=O)N[C@@H](C(=O)O)[C@H](O)c1ccccc1
InChI	InChI=1S/C40H50N8O9/c41-40(42)44-18-9-16-29(37(54)48-35(39(56)57)36(53)25-12-5-2-6-13-25)46-34(52)22-31(49)30(21-26-23-45-28-15-8-7-14-27(26)28)47-33(51)17-19-43-38(55)32(50)20-24-10-3-1-4-11-24/h1-8,10-15,23,29-32,35-36,45,49-50,53H,9,16-22H2,(H,43,55)(H,46,52)(H,47,51)(H,48,54)(H,56,57)(H4,41,42,44)/t29-,30-,31+,32-,35-,36-/m1/s1
InChIKey	WUXSZVRSSSITPJ-LHXUXNRLSA-N

Species of Metabolite	Component	Source	Comments
Microcystis aeruginosa NIES-87 (ncbitaxon:449440)	-	PubMed (10987919)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Kasumigamide (CHEBI:197849) is a peptide (CHEBI:16670)

IUPAC Name
(2R,3R)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(3S,4R)-3-hydroxy-4-[3-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanoylamino]-5-(1H-indol-3-yl)pentanoyl]amino]pentanoyl]amino]-3-hydroxy-3-phenylpropanoic acid

Manual Xrefs	Databases
8756497	ChemSpider