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CHEBI:212502 - Aeruginosin LH650B

ChEBI IDCHEBI:212502
ChEBI NameAeruginosin LH650B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H47ClN6O7
Net Charge0
Average Mass651.205
Monoisotopic Mass650.31948
SMILESCO[C@H]1[C@@H](NC(=O)[C@@H]2C[C@@H]3CC[C@@H](O)C[C@@H]3N2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](O)Cc2ccc(O)c(Cl)c2)CCCN1C(=N)N
InChIInChI=1S/C31H47ClN6O7/c1-16(2)11-22(36-28(43)26(41)13-17-6-9-25(40)20(32)12-17)29(44)38-23-15-19(39)8-7-18(23)14-24(38)27(42)35-21-5-4-10-37(31(33)34)30(21)45-3/h6,9,12,16,18-19,21-24,26,30,39-41H,4-5,7-8,10-11,13-15H2,1-3H3,(H3,33,34)(H,35,42)(H,36,43)/t18-,19+,21-,22+,23-,24-,26+,30-/m0/s1
InChIKeyKSOHSUTZQAOLGJ-LJDKEDMTSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - DOI (10.1016/j.tet.2014.07.057)
ChEBI Ontology
Outgoing Relation(s)
Aeruginosin LH650B (CHEBI:212502) is a leucine derivative (CHEBI:47003)
IUPAC Name 
(2S,3aS,6R,7aS)-N-[(2S,3S)-1-carbamimidoyl-2-methoxypiperidin-3-yl]-1-[(2R)-2-[[(2R)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide