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CHEBI:215086 - Aeruginosin IN652

ChEBI IDCHEBI:215086
ChEBI NameAeruginosin IN652
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SubmitterMetaboLights
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FormulaC29H45BrN6O6
Net Charge0
Average Mass653.619
Monoisotopic Mass652.25840
SMILESCC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)c(Br)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/C29H45BrN6O6/c1-16(2)11-21(35-27(41)25(39)13-17-5-8-24(38)20(30)12-17)28(42)36-22-15-19(37)7-6-18(22)14-23(36)26(40)33-9-3-4-10-34-29(31)32/h5,8,12,16,18-19,21-23,25,37-39H,3-4,6-7,9-11,13-15H2,1-2H3,(H,33,40)(H,35,41)(H4,31,32,34)/t18-,19+,21+,22-,23-,25+/m0/s1
InChIKeyHVTUJLWYHRJFCH-JDAMQYKPSA-N
Species of MetaboliteComponentSourceComments
Microcystis (ncbitaxon:1125) - PubMed (23777401)
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 IN652 (CHEBI:215086) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S,3aS,6R,7aS)-1-[(2R)-2-[[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
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