EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:213612 - Micropeptin KB992

ChEBI IDCHEBI:213612
ChEBI NameMicropeptin KB992
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H72N8O13
Net Charge0
Average Mass993.169
Monoisotopic Mass992.52188
SMILESCC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H](C)[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)C(O)Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC[C@@H](OC)N1C2=O
InChIInChI=1S/C50H72N8O13/c1-10-28(6)42-49(68)57(8)36(23-30-14-12-11-13-15-30)45(64)55-40(27(4)5)50(69)71-29(7)41(47(66)54-34(22-26(2)3)43(62)52-33-20-21-39(70-9)58(42)48(33)67)56-44(63)35(25-38(51)61)53-46(65)37(60)24-31-16-18-32(59)19-17-31/h11-19,26-29,33-37,39-42,59-60H,10,20-25H2,1-9H3,(H2,51,61)(H,52,62)(H,53,65)(H,54,66)(H,55,64)(H,56,63)/t28-,29-,33-,34-,35+,36-,37?,39+,40-,41-,42-/m0/s1
InChIKeyLEMGGXYDKCZIKV-JQIPHXISSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (25884445)
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 KB992 (CHEBI:213612) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2R)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-methoxy-4,11-dimethyl-15-(2-methylpropyl)-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-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide