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CHEBI:213541 - Aeruginosin K139

ChEBI IDCHEBI:213541
ChEBI NameAeruginosin K139
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SubmitterMetaboLights
DownloadsMolfile
FormulaC30H46N6O7
Net Charge0
Average Mass602.733
Monoisotopic Mass602.34280
SMILESCC(C)CC(NC(=O)C(O)Cc1ccc(O)cc1)C(=O)N1C(C(=O)NC2CCCN(C(=N)N)C2O)C[C@@H]2CCC(O)C[C@@H]21
InChIInChI=1S/C30H46N6O7/c1-16(2)12-22(34-27(41)25(39)13-17-5-8-19(37)9-6-17)29(43)36-23-15-20(38)10-7-18(23)14-24(36)26(40)33-21-4-3-11-35(28(21)42)30(31)32/h5-6,8-9,16,18,20-25,28,37-39,42H,3-4,7,10-15H2,1-2H3,(H3,31,32)(H,33,40)(H,34,41)/t18-,20?,21?,22?,23-,24?,25?,28?/m0/s1
InChIKeyKEXHNSJRBLHZIN-AAJPRWQTSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa K-139 (ncbitaxon:600778) - PubMed (17429158)
ChEBI Ontology
Outgoing Relation(s)
Aeruginosin K139 (CHEBI:213541) is a leucine derivative (CHEBI:47003)
IUPAC Name 
(3aS,7aS)-N-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-6-hydroxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide