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CHEBI:212480 - Micropeptin KR998

ChEBI IDCHEBI:212480
ChEBI NameMicropeptin KR998
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H66N8O13
Net Charge0
Average Mass999.132
Monoisotopic Mass998.47493
SMILESCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H]1C
InChIInChI=1S/C51H66N8O13/c1-6-10-41(63)53-35(21-23-40(52)62)45(65)57-44-29(4)72-51(71)43(28(2)3)56-47(67)38(26-32-15-19-34(61)20-16-32)58(5)50(70)39(27-30-11-8-7-9-12-30)59-42(64)24-22-36(49(59)69)54-46(66)37(55-48(44)68)25-31-13-17-33(60)18-14-31/h7-9,11-20,28-29,35-39,42-44,60-61,64H,6,10,21-27H2,1-5H3,(H2,52,62)(H,53,63)(H,54,66)(H,55,68)(H,56,67)(H,57,65)/t29-,35-,36-,37-,38-,39-,42+,43-,44-/m0/s1
InChIKeyOOPLGLFZVDBGII-IHUTXGNJSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - DOI (10.1016/j.tet.2013.12.009)
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 KR998 (CHEBI:212480) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(butanoylamino)pentanediamide