EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:213669 - Micropeptin KB928

ChEBI IDCHEBI:213669
ChEBI NameMicropeptin KB928
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H68N10O12
Net Charge0
Average Mass929.086
Monoisotopic Mass928.50182
SMILESCCCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C
InChIInChI=1S/C44H68N10O12/c1-8-14-31(55)48-29(22-33(57)58)38(60)52-35-25(6)66-43(65)34(24(5)9-2)51-39(61)30(21-26-15-11-10-12-16-26)53(7)42(64)36(23(3)4)54-32(56)19-18-28(41(54)63)50-37(59)27(49-40(35)62)17-13-20-47-44(45)46/h10-12,15-16,23-25,27-30,32,34-36,56H,8-9,13-14,17-22H2,1-7H3,(H,48,55)(H,49,62)(H,50,59)(H,51,61)(H,52,60)(H,57,58)(H4,45,46,47)/t24-,25-,27-,28-,29+,30-,32+,34-,35-,36-/m0/s1
InChIKeyYYQCWAXCSOHTOZ-NXYUEQNXSA-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 KB928 (CHEBI:213669) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3R)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid