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CHEBI:213658 - Micropeptin KB956

ChEBI IDCHEBI:213658
ChEBI NameMicropeptin KB956
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SubmitterMetaboLights
DownloadsMolfile
FormulaC46H72N10O12
Net Charge0
Average Mass957.140
Monoisotopic Mass956.53312
SMILESCCCC(=O)N[C@H](CC(=O)OC)C(=O)N[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@@H](OC)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/C46H72N10O12/c1-10-16-33(57)50-31(24-35(58)67-9)40(60)54-37-27(6)68-45(65)36(26(5)11-2)53-41(61)32(23-28-17-13-12-14-18-28)55(7)44(64)38(25(3)4)56-34(66-8)21-20-30(43(56)63)52-39(59)29(51-42(37)62)19-15-22-49-46(47)48/h12-14,17-18,25-27,29-32,34,36-38H,10-11,15-16,19-24H2,1-9H3,(H,50,57)(H,51,62)(H,52,59)(H,53,61)(H,54,60)(H4,47,48,49)/t26-,27-,29-,30-,31+,32-,34+,36-,37-,38-/m0/s1
InChIKeyARGQMCNKKANSBS-BQKCPCLZSA-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 KB956 (CHEBI:213658) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
methyl (3R)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-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-oxobutanoate