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CHEBI:215712 - Aeruginosin EI461

ChEBI IDCHEBI:215712
ChEBI NameAeruginosin EI461
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SubmitterMetaboLights
DownloadsMolfile
FormulaC24H35N3O6
Net Charge0
Average Mass461.559
Monoisotopic Mass461.25259
SMILESCC(C)C[C@@H](NC(=O)[C@@H](O)Cc1ccc(O)cc1)C(=O)N1[C@@H](C(N)=O)C[C@H]2CC[C@@H](O)C[C@H]21
InChIInChI=1S/C24H35N3O6/c1-13(2)9-18(26-23(32)21(30)10-14-3-6-16(28)7-4-14)24(33)27-19-12-17(29)8-5-15(19)11-20(27)22(25)31/h3-4,6-7,13,15,17-21,28-30H,5,8-12H2,1-2H3,(H2,25,31)(H,26,32)/t15-,17-,18-,19-,20-,21+/m1/s1
InChIKeyFEBDAAYWFMTVBF-KAUTUKSKSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - PubMed (12141855)
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 EI461 (CHEBI:215712) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
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9937009ChemSpider