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CHEBI:213606 - Micropeptin KB1046

ChEBI IDCHEBI:213606
ChEBI NameMicropeptin KB1046
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H74N8O14
Net Charge0
Average Mass1047.217
Monoisotopic Mass1046.53245
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CC2C=CC(O)CC2)NC(=O)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)C(O)Cc2ccc(O)cc2)[C@H](C)OC1=O
InChIInChI=1S/C53H74N8O14/c1-7-29(4)43-53(74)75-30(5)44(59-46(67)36(21-23-41(54)65)55-49(70)40(64)27-33-15-19-35(63)20-16-33)50(71)57-38(25-32-13-17-34(62)18-14-32)47(68)56-37-22-24-42(66)61(51(37)72)45(28(2)3)52(73)60(6)39(48(69)58-43)26-31-11-9-8-10-12-31/h8-13,15-17,19-20,28-30,32,34,36-40,42-45,62-64,66H,7,14,18,21-27H2,1-6H3,(H2,54,65)(H,55,70)(H,56,68)(H,57,71)(H,58,69)(H,59,67)/t29-,30-,32?,34?,36+,37-,38-,39-,40?,42+,43-,44-,45-/m0/s1
InChIKeyBWJMWVYLIXGGQH-AIALULLUSA-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 KB1046 (CHEBI:213606) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2R)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-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]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide