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CHEBI:213664 - Anabaenopeptin KB906

ChEBI IDCHEBI:213664
ChEBI NameAnabaenopeptin KB906
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H70N10O9
Net Charge0
Average Mass907.127
Monoisotopic Mass906.53272
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CCCCNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC1=O
InChIInChI=1S/C46H70N10O9/c1-6-28(3)37-41(60)49-26-12-11-16-33(52-46(65)53-35(44(63)64)17-13-27-50-45(47)48)39(58)54-38(29(4)7-2)42(61)51-34(24-20-30-14-9-8-10-15-30)43(62)56(5)36(40(59)55-37)25-21-31-18-22-32(57)23-19-31/h8-10,14-15,18-19,22-23,28-29,33-38,57H,6-7,11-13,16-17,20-21,24-27H2,1-5H3,(H,49,60)(H,51,61)(H,54,58)(H,55,59)(H,63,64)(H4,47,48,50)(H2,52,53,65)/t28-,29-,33+,34-,35-,36-,37-,38-/m0/s1
InChIKeyYWBNLYSXTQFQDO-HPTCSELHSA-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)
Anabaenopeptin KB906 (CHEBI:213664) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid