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CHEBI:221318 - Aeruginosin 836

ChEBI IDCHEBI:221318
ChEBI NameAeruginosin 836
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SubmitterMetaboLights
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FormulaC39H60N6O14
Net Charge0
Average Mass836.937
Monoisotopic Mass836.41675
SMILESCCCC(=O)OC1CC2CC(C(=O)NCCCCN=C(N)N)N(C(=O)C(CC(C)C)NC(=O)C(O)Cc3ccc(O)cc3)C2CC1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C39H60N6O14/c1-4-7-29(48)57-27-17-21-16-25(34(52)42-12-5-6-13-43-39(40)41)45(24(21)18-28(27)58-38-32(51)30(49)31(50)33(59-38)37(55)56)36(54)23(14-19(2)3)44-35(53)26(47)15-20-8-10-22(46)11-9-20/h8-11,19,21,23-28,30-33,38,46-47,49-51H,4-7,12-18H2,1-3H3,(H,42,52)(H,44,53)(H,55,56)(H4,40,41,43)
InChIKeyCGBKZECZSYDECP-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
Aeruginosin 836 (CHEBI:221318) is a leucine derivative (CHEBI:47003)
IUPAC Name 
6-[[5-butanoyloxy-2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid