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CHEBI:214841 - Aeruginosin KY642

ChEBI IDCHEBI:214841
ChEBI NameAeruginosin KY642
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SubmitterMetaboLights
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FormulaC29H44Cl2N6O6
Net Charge0
Average Mass643.613
Monoisotopic Mass642.26994
SMILESCC[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](O)C[C@@H]21
InChIInChI=1S/C29H44Cl2N6O6/c1-3-15(2)24(36-27(42)23(39)12-16-10-19(30)25(40)20(31)11-16)28(43)37-21-14-18(38)7-6-17(21)13-22(37)26(41)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-40H,3-9,12-14H2,1-2H3,(H,34,41)(H,36,42)(H4,32,33,35)/t15-,17-,18+,21-,22-,23-,24+/m0/s1
InChIKeyONDJEXZMKGTDJV-UCASTMKVSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - DOI (10.1016/j.phytol.2008.10.002)
ChEBI Ontology
Outgoing Relation(s)
Aeruginosin KY642 (CHEBI:214841) is a isoleucine derivative (CHEBI:24899)
IUPAC Name 
(2S,3aS,6R,7aS)-N-[4-(diaminomethylideneamino)butyl]-1-[(2R,3S)-2-[[(2S)-3-(3,5-dichloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide