Deoxykasumigamide (CHEBI:215815)

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CHEBI:215815 - Deoxykasumigamide

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ChEBI ID	CHEBI:215815
ChEBI Name	Deoxykasumigamide
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C40H50N8O8
Net Charge	0
Average Mass	770.888
Monoisotopic Mass	770.37516
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](Cc1ccccc1)C(=O)O
InChI	InChI=1S/C40H50N8O8/c41-40(42)44-18-9-16-30(37(53)48-32(39(55)56)20-25-10-3-1-4-11-25)46-36(52)23-33(49)31(22-27-24-45-29-15-8-7-14-28(27)29)47-35(51)17-19-43-38(54)34(50)21-26-12-5-2-6-13-26/h1-8,10-15,24,30-34,45,49-50H,9,16-23H2,(H,43,54)(H,46,52)(H,47,51)(H,48,53)(H,55,56)(H4,41,42,44)/t30-,31-,32-,33-,34-/m1/s1
InChIKey	COOJUUSFULEOTE-SLXQPGMDSA-N

Species of Metabolite	Component	Source	Comments
Microcystis aeruginosa NIES-87 (ncbitaxon:449440)	-	PubMed (32696567)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Deoxykasumigamide (CHEBI:215815) is a dipeptide (CHEBI:46761)

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