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CHEBI:204479 - Micropeptin HU989

ChEBI IDCHEBI:204479
ChEBI NameMicropeptin HU989
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SubmitterMetaboLights
DownloadsMolfile
FormulaC41H64ClN9O15S
Net Charge0
Average Mass990.531
Monoisotopic Mass989.39311
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)c(Cl)c2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](O)COS(=O)(=O)O)[C@@H](C)OC1=O
InChIInChI=1S/C41H64ClN9O15S/c1-8-20(3)31-40(60)66-22(5)32(49-36(56)28(52)19-65-67(61,62)63)37(57)46-25(11-10-16-45-41(43)44)34(54)47-26-13-15-30(53)51(38(26)58)33(21(4)9-2)39(59)50(6)27(35(55)48-31)18-23-12-14-29(64-7)24(42)17-23/h12,14,17,20-22,25-28,30-33,52-53H,8-11,13,15-16,18-19H2,1-7H3,(H,46,57)(H,47,54)(H,48,55)(H,49,56)(H4,43,44,45)(H,61,62,63)/t20-,21-,22+,25-,26-,27-,28+,30+,31-,32-,33-/m0/s1
InChIKeyOMLCFIGVAFGCAB-WNVWBQEDSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - PubMed (19650639)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Micropeptin HU989 (CHEBI:204479) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[(2R)-3-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulate
Manual XrefsDatabases
24657502ChemSpider