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CHEBI:213594 - Micropeptin KT946

ChEBI IDCHEBI:213594
ChEBI NameMicropeptin KT946
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H62N6O15S
Net Charge0
Average Mass947.074
Monoisotopic Mass946.39939
SMILESCC[C@@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H]([C@H](C)CC)C(=O)O[C@@H](C)[C@H](NC(=O)[C@@H](O)COS(=O)(=O)O)C(=O)N[C@@H](CCc2ccc(O)cc2)C(=O)N[C@H]2CC[C@@H](O)N1C2=O
InChIInChI=1S/C44H62N6O15S/c1-7-24(3)35-44(60)65-26(5)36(48-40(56)33(52)23-64-66(61,62)63)41(57)45-30(19-16-27-14-17-29(51)18-15-27)38(54)46-31-20-21-34(53)50(42(31)58)37(25(4)8-2)43(59)49(6)32(39(55)47-35)22-28-12-10-9-11-13-28/h9-15,17-18,24-26,30-37,51-53H,7-8,16,19-23H2,1-6H3,(H,45,57)(H,46,54)(H,47,55)(H,48,56)(H,61,62,63)/t24-,25-,26+,30+,31+,32+,33+,34-,35-,36+,37+/m1/s1
InChIKeyZXJCVWLIKQIRKG-BIUQYEHDSA-N
Species of MetaboliteComponentSourceComments
Microcystis (ncbitaxon:1125) - DOI (10.1560/fe24-vyuf-ctbd-hb7x)
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 KT946 (CHEBI:213594) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[(2S)-3-[[(2S,5S,8R,11S,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2R)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulate