Aeruginosin 298-B (CHEBI:201119)

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CHEBI:201119 - Aeruginosin 298-B

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ChEBI ID	CHEBI:201119
ChEBI Name	Aeruginosin 298-B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C24H35N3O6
Net Charge	0
Average Mass	461.559
Monoisotopic Mass	461.25259
SMILES	CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@H](C(N)=O)C[C@@H]2CC[C@@H](O)C[C@@H]21
InChI	InChI=1S/C24H35N3O6/c1-13(2)9-18(26-23(32)21(30)10-14-3-6-16(28)7-4-14)24(33)27-19-12-17(29)8-5-15(19)11-20(27)22(25)31/h3-4,6-7,13,15,17-21,28-30H,5,8-12H2,1-2H3,(H2,25,31)(H,26,32)/t15-,17+,18+,19-,20-,21+/m0/s1
InChIKey	FEBDAAYWFMTVBF-XDUBPDLBSA-N

Species of Metabolite	Component	Source	Comments
Cyanobacterium (ncbitaxon:102234)	-	DOI (10.1016/s0040-4020(99)00621-3)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Aeruginosin 298-B (CHEBI:201119) is a dipeptide (CHEBI:46761)

IUPAC Name
(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

Manual Xrefs	Databases
60169376	ChemSpider