EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:221306 - Aeruginosin 848

ChEBI IDCHEBI:221306
ChEBI NameAeruginosin 848
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H64N6O13
Net Charge0
Average Mass848.992
Monoisotopic Mass848.45314
SMILESCCCCCC(=O)OC1CC2CC(C(=O)NCCCCN=C(N)N)N(C(=O)C(CC(C)C)NC(=O)C(O)Cc3ccccc3)C2CC1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C41H64N6O13/c1-4-5-7-14-31(49)58-29-20-24-19-27(36(53)44-15-10-11-16-45-41(42)43)47(26(24)21-30(29)59-40-34(52)32(50)33(51)35(60-40)39(56)57)38(55)25(17-22(2)3)46-37(54)28(48)18-23-12-8-6-9-13-23/h6,8-9,12-13,22,24-30,32-35,40,48,50-52H,4-5,7,10-11,14-21H2,1-3H3,(H,44,53)(H,46,54)(H,56,57)(H4,42,43,45)
InChIKeySCMZCDOVEOBXKC-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
Aeruginosin 848 (CHEBI:221306) is a leucine derivative (CHEBI:47003)
IUPAC Name 
6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-hexanoyloxy-1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid