Aeruginosin 101 (CHEBI:223969)

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CHEBI:223969 - Aeruginosin 101

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ChEBI ID	CHEBI:223969
ChEBI Name	Aeruginosin 101
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C29H44Cl2N6O9S
Net Charge	0
Average Mass	723.677
Monoisotopic Mass	722.22675
SMILES	CC[C@@H](C)[C@@H](NC(=O)[C@H](O)Cc1cc(Cl)c(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/C29H44Cl2N6O9S/c1-3-15(2)24(36-27(41)23(38)12-16-10-19(30)25(39)20(31)11-16)28(42)37-21-14-18(46-47(43,44)45)7-6-17(21)13-22(37)26(40)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-39H,3-9,12-14H2,1-2H3,(H,34,40)(H,36,41)(H4,32,33,35)(H,43,44,45)/t15-,17+,18-,21+,22+,23-,24-/m1/s1
InChIKey	RLHOQMQWBDVOPM-SXCQRHIVSA-N

Species of Metabolite	Component	Source	Comments
Microcystis aeruginosa (ncbitaxon:1126)	-	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 101 (CHEBI:223969) is a dipeptide (CHEBI:46761)

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

Manual Xrefs	Databases
8732228	ChemSpider