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CHEBI:221295 - Aeruginosin 878B

ChEBI IDCHEBI:221295
ChEBI NameAeruginosin 878B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC42H66N6O14
Net Charge0
Average Mass879.018
Monoisotopic Mass878.46370
SMILESCCCCCCC(=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/C42H66N6O14/c1-4-5-6-7-10-32(51)60-30-20-24-19-28(37(55)45-15-8-9-16-46-42(43)44)48(27(24)21-31(30)61-41-35(54)33(52)34(53)36(62-41)40(58)59)39(57)26(17-22(2)3)47-38(56)29(50)18-23-11-13-25(49)14-12-23/h11-14,22,24,26-31,33-36,41,49-50,52-54H,4-10,15-21H2,1-3H3,(H,45,55)(H,47,56)(H,58,59)(H4,43,44,46)
InChIKeyIRHFUEWZMRVLLZ-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
Aeruginosin 878B (CHEBI:221295) is a leucine derivative (CHEBI:47003)
IUPAC Name 
6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-heptanoyloxy-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