Aeruginosin GH553 (CHEBI:204263)

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CHEBI:204263 - Aeruginosin GH553

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ChEBI ID	CHEBI:204263
ChEBI Name	Aeruginosin GH553
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C29H35N3O8
Net Charge	0
Average Mass	553.612
Monoisotopic Mass	553.24242
SMILES	CC(=O)O[C@@H]1CC[C@@H]2C[C@H](C(N)=O)N(C(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@@H](O)Cc3ccc(O)cc3)[C@@H]2C1
InChI	InChI=1S/C29H35N3O8/c1-16(33)40-22-11-6-19-14-25(27(30)37)32(24(19)15-22)29(39)23(12-17-2-7-20(34)8-3-17)31-28(38)26(36)13-18-4-9-21(35)10-5-18/h2-5,7-10,19,22-26,34-36H,6,11-15H2,1H3,(H2,30,37)(H,31,38)/t19-,22-,23-,24-,25-,26+/m1/s1
InChIKey	BUDABURPHLLGEK-MKDQKPEESA-N

Species of Metabolite	Component	Source	Comments
Microcystis aeruginosa (ncbitaxon:1126)	-	PubMed (22280481)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Aeruginosin GH553 (CHEBI:204263) is a dipeptide (CHEBI:46761)

IUPAC Name
[(2R,3aR,6R,7aR)-2-carbamoyl-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] acetate

Manual Xrefs	Databases
28530098	ChemSpider