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CHEBI:213600 - Anabaenopeptin KT864

ChEBI IDCHEBI:213600
ChEBI NameAnabaenopeptin KT864
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H64N10O9
Net Charge0
Average Mass865.046
Monoisotopic Mass864.48577
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)NC(CCCCN=C(N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIInChI=1S/C43H64N10O9/c1-5-26(2)35-39(58)48-32(22-19-28-17-20-30(54)21-18-28)40(59)53(4)27(3)36(55)49-34(25-29-13-7-6-8-14-29)37(56)46-23-11-9-15-31(38(57)52-35)50-43(62)51-33(41(60)61)16-10-12-24-47-42(44)45/h6-8,13-14,17-18,20-21,26-27,31-35,54H,5,9-12,15-16,19,22-25H2,1-4H3,(H,46,56)(H,48,58)(H,49,55)(H,52,57)(H,60,61)(H4,44,45,47)(H2,50,51,62)/t26-,27+,31-,32+,33?,34+,35+/m1/s1
InChIKeyGMRXPGXBRGYRPO-TXRVHQJBSA-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)
Anabaenopeptin KT864 (CHEBI:213600) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid