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CHEBI:221300 - Aeruginosin 850

ChEBI IDCHEBI:221300
ChEBI NameAeruginosin 850
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SubmitterMetaboLights
DownloadsMolfile
FormulaC41H66N6O13
Net Charge0
Average Mass851.008
Monoisotopic Mass850.46879
SMILESCCCCCC(=O)OC1CC2CC(C(=O)NCCCCN=C(N)N)N(C(=O)C(CC(C)C)NC(=O)C(O)Cc3ccc(O)cc3)C2CC1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C41H66N6O13/c1-4-5-6-9-33(51)58-30-19-24-18-28(37(55)44-14-7-8-15-45-41(42)43)47(27(24)20-31(30)59-40-36(54)35(53)34(52)32(21-48)60-40)39(57)26(16-22(2)3)46-38(56)29(50)17-23-10-12-25(49)13-11-23/h10-13,22,24,26-32,34-36,40,48-50,52-54H,4-9,14-21H2,1-3H3,(H,44,55)(H,46,56)(H4,42,43,45)
InChIKeyRNJJAHMIEZTNON-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
Aeruginosin 850 (CHEBI:221300) is a leucine derivative (CHEBI:47003)
IUPAC Name 
[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl] hexanoate