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CHEBI:213818 - Microginin KR801

ChEBI IDCHEBI:213818
ChEBI NameMicroginin KR801
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H60ClN5O9
Net Charge0
Average Mass802.410
Monoisotopic Mass801.40796
SMILESCN[C@@H](CCCCCCCCl)[C@H](O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C41H60ClN5O9/c1-26(2)23-35(40(54)47-22-10-12-34(47)37(51)45-33(41(55)56)25-28-15-19-30(49)20-16-28)46(4)39(53)32(24-27-13-17-29(48)18-14-27)44-38(52)36(50)31(43-3)11-8-6-5-7-9-21-42/h13-20,26,31-36,43,48-50H,5-12,21-25H2,1-4H3,(H,44,52)(H,45,51)(H,55,56)/t31-,32+,33+,34-,35-,36-/m0/s1
InChIKeyJVWJLDYSLLPVBU-VBBYNRSSSA-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 KR801 (CHEBI:213818) is a peptide (CHEBI:16670)
IUPAC Name 
(2R)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S,3S)-10-chloro-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid