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CHEBI:213631 - Micropeptin KB984

ChEBI IDCHEBI:213631
ChEBI NameMicropeptin KB984
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H76N10O12
Net Charge0
Average Mass985.194
Monoisotopic Mass984.56442
SMILESCCCCCC(=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/C48H76N10O12/c1-10-12-14-21-35(59)52-33(26-37(60)69-9)42(62)56-39-29(6)70-47(67)38(28(5)11-2)55-43(63)34(25-30-18-15-13-16-19-30)57(7)46(66)40(27(3)4)58-36(68-8)23-22-32(45(58)65)54-41(61)31(53-44(39)64)20-17-24-51-48(49)50/h13,15-16,18-19,27-29,31-34,36,38-40H,10-12,14,17,20-26H2,1-9H3,(H,52,59)(H,53,64)(H,54,61)(H,55,63)(H,56,62)(H4,49,50,51)/t28-,29-,31-,32-,33+,34-,36+,38-,39-,40-/m0/s1
InChIKeyXDAMLEAPLXFLAC-CSAXWXJNSA-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 KB984 (CHEBI:213631) 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-(hexanoylamino)-4-oxobutanoate