EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:213619 - Micropeptin KB1048

ChEBI IDCHEBI:213619
ChEBI NameMicropeptin KB1048
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H77ClN10O13
Net Charge0
Average Mass1049.665
Monoisotopic Mass1048.53601
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@@H](C)CC)C(=O)N(C)[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@@H]([C@H](C)CC)C(=O)O[C@H]1C
InChIInChI=1S/C49H77ClN10O13/c1-10-13-14-17-36(62)54-33(25-38(63)72-9)43(65)58-40-28(6)73-48(70)39(26(4)11-2)57-44(66)34(24-29-18-20-35(61)30(50)23-29)59(7)47(69)41(27(5)12-3)60-37(71-8)21-19-32(46(60)68)56-42(64)31(55-45(40)67)16-15-22-53-49(51)52/h18,20,23,26-28,31-34,37,39-41,61H,10-17,19,21-22,24-25H2,1-9H3,(H,54,62)(H,55,67)(H,56,64)(H,57,66)(H,58,65)(H4,51,52,53)/t26-,27+,28+,31+,32+,33-,34+,37-,39+,40+,41+/m1/s1
InChIKeyZBTUUKPQIAJGEH-OXWULJHXSA-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 KB1048 (CHEBI:213619) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
methyl (3R)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-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]-3-(hexanoylamino)-4-oxobutanoate