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CHEBI:221312 - Aeruginosin 822

ChEBI IDCHEBI:221312
ChEBI NameAeruginosin 822
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SubmitterMetaboLights
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FormulaC39H62N6O13
Net Charge0
Average Mass822.954
Monoisotopic Mass822.43749
SMILESCCCC(=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/C39H62N6O13/c1-4-7-31(49)56-28-17-22-16-26(35(53)42-12-5-6-13-43-39(40)41)45(25(22)18-29(28)57-38-34(52)33(51)32(50)30(19-46)58-38)37(55)24(14-20(2)3)44-36(54)27(48)15-21-8-10-23(47)11-9-21/h8-11,20,22,24-30,32-34,38,46-48,50-52H,4-7,12-19H2,1-3H3,(H,42,53)(H,44,54)(H4,40,41,43)
InChIKeyHQWLBDUIMYDJHD-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
Aeruginosin 822 (CHEBI:221312) 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] butanoate