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CHEBI:213637 - Anabaenopeptin KB899

ChEBI IDCHEBI:213637
ChEBI NameAnabaenopeptin KB899
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H65N7O10
Net Charge0
Average Mass900.087
Monoisotopic Mass899.47929
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)CCCCNC1=O
InChIInChI=1S/C48H65N7O10/c1-6-30(4)41-44(60)49-27-11-10-14-36(51-48(65)52-38(47(63)64)28-33-17-23-35(57)24-18-33)42(58)53-40(29(2)3)45(61)50-37(25-19-31-12-8-7-9-13-31)46(62)55(5)39(43(59)54-41)26-20-32-15-21-34(56)22-16-32/h7-9,12-13,15-18,21-24,29-30,36-41,56-57H,6,10-11,14,19-20,25-28H2,1-5H3,(H,49,60)(H,50,61)(H,53,58)(H,54,59)(H,63,64)(H2,51,52,65)/t30-,36+,37-,38+,39-,40-,41-/m0/s1
InChIKeyPJUZKPOOVJIMHQ-WZOZYBMTSA-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 KB899 (CHEBI:213637) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2R)-2-[[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid