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CHEBI:214836 - Aeruginosin KY608

ChEBI IDCHEBI:214836
ChEBI NameAeruginosin KY608
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SubmitterMetaboLights
DownloadsMolfile
FormulaC29H45ClN6O6
Net Charge0
Average Mass609.168
Monoisotopic Mass608.30891
SMILESCC[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](O)C[C@@H]21
InChIInChI=1S/C29H45ClN6O6/c1-3-16(2)25(35-27(41)24(39)13-17-6-9-23(38)20(30)12-17)28(42)36-21-15-19(37)8-7-18(21)14-22(36)26(40)33-10-4-5-11-34-29(31)32/h6,9,12,16,18-19,21-22,24-25,37-39H,3-5,7-8,10-11,13-15H2,1-2H3,(H,33,40)(H,35,41)(H4,31,32,34)/t16-,18-,19+,21-,22-,24-,25+/m0/s1
InChIKeySDGIBJVOLGWMJS-XQQHUQLZSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - DOI (10.1016/j.phytol.2008.10.002)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Aeruginosin KY608 (CHEBI:214836) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S,3aS,6R,7aS)-1-[(2R,3S)-2-[[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
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