Aeruginosin 98A (CHEBI:208928)

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CHEBI:208928 - Aeruginosin 98A

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ChEBI ID	CHEBI:208928
ChEBI Name	Aeruginosin 98A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C29H45ClN6O9S
Net Charge	0
Average Mass	689.232
Monoisotopic Mass	688.26573
SMILES	CC[C@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccc(O)c(Cl)c1)C(=O)N1[C@H](C(=O)NCCCCN=C(N)N)C[C@@H]2CC[C@@H](OS(=O)(=O)O)C[C@@H]21
InChI	InChI=1S/C29H45ClN6O9S/c1-3-16(2)25(35-27(40)24(38)13-17-6-9-23(37)20(30)12-17)28(41)36-21-15-19(45-46(42,43)44)8-7-18(21)14-22(36)26(39)33-10-4-5-11-34-29(31)32/h6,9,12,16,18-19,21-22,24-25,37-38H,3-5,7-8,10-11,13-15H2,1-2H3,(H,33,39)(H,35,40)(H4,31,32,34)(H,42,43,44)/t16-,18-,19+,21-,22-,24+,25+/m0/s1
InChIKey	LNRXFFGKAKWQCV-VYYLBCPOSA-N

Species of Metabolite	Component	Source	Comments
Microcystis aeruginosa (ncbitaxon:1126)	-	DOI (10.1016/0040-4039(95)00396-t)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Aeruginosin 98A (CHEBI:208928) is a dipeptide (CHEBI:46761)

IUPAC Name
[(2S,3aS,6R,7aS)-1-[(2R,3S)-2-[[(2R)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulate

Manual Xrefs	Databases
10286672	ChemSpider