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CHEBI:223510 - Aeruginosin KT608B

ChEBI IDCHEBI:223510
ChEBI NameAeruginosin KT608B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC32H44N6O6
Net Charge0
Average Mass608.740
Monoisotopic Mass608.33223
SMILESNC(N)=NCCCCNC(=O)[C@H]1C[C@H]2CC[C@@H](O)C[C@H]2N1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](O)Cc1ccc(O)cc1
InChIInChI=1S/C32H44N6O6/c33-32(34)36-15-5-4-14-35-29(42)27-18-22-10-13-24(40)19-26(22)38(27)31(44)25(16-20-6-2-1-3-7-20)37-30(43)28(41)17-21-8-11-23(39)12-9-21/h1-3,6-9,11-12,22,24-28,39-41H,4-5,10,13-19H2,(H,35,42)(H,37,43)(H4,33,34,36)/t22-,24-,25-,26-,27-,28-/m1/s1
InChIKeyHYPWKJJQJSEUDS-BYSSPFSSSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - PubMed (22280481)
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 KT608B (CHEBI:223510) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2R,3aR,6R,7aR)-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Manual XrefsDatabases
28289682ChemSpider