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CHEBI:213834 - Microginin KR787

ChEBI IDCHEBI:213834
ChEBI NameMicroginin KR787
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H58ClN5O9
Net Charge0
Average Mass788.383
Monoisotopic Mass787.39231
SMILESCC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)N(C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](O)[C@@H](N)CCCCCCCCl
InChIInChI=1S/C40H58ClN5O9/c1-25(2)22-34(39(53)46-21-9-11-33(46)36(50)44-32(40(54)55)24-27-14-18-29(48)19-15-27)45(3)38(52)31(23-26-12-16-28(47)17-13-26)43-37(51)35(49)30(42)10-7-5-4-6-8-20-41/h12-19,25,30-35,47-49H,4-11,20-24,42H2,1-3H3,(H,43,51)(H,44,50)(H,54,55)/t30-,31+,32+,33-,34-,35-/m0/s1
InChIKeyLDCCHPQMLCMPIZ-RDWYLJQVSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (29498640)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Microginin KR787 (CHEBI:213834) is a peptide (CHEBI:16670)
IUPAC Name 
(2R)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S,3S)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid