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CHEBI:221359 - Anabaenopeptin 864

ChEBI IDCHEBI:221359
ChEBI NameAnabaenopeptin 864
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SubmitterMetaboLights
DownloadsMolfile
FormulaC44H65N9O9
Net Charge0
Average Mass864.058
Monoisotopic Mass863.49052
SMILESCCC(C)C1NC(=O)C(NC(=O)NC(CCCCN)C(=O)O)CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)N(C)C(=O)C(CCc2ccccc2)N(C)C1=O
InChIInChI=1S/C44H65N9O9/c1-5-28(2)37-42(59)52(3)34(23-22-29-16-8-6-9-17-29)41(58)53(4)35(27-36(46)54)40(57)48-33(26-30-18-10-7-11-19-30)38(55)47-25-15-13-20-31(39(56)51-37)49-44(62)50-32(43(60)61)21-12-14-24-45/h6-11,16-19,28,31-35,37H,5,12-15,20-27,45H2,1-4H3,(H2,46,54)(H,47,55)(H,48,57)(H,51,56)(H,60,61)(H2,49,50,62)
InChIKeyHQAMTRISFFPBIM-UHFFFAOYSA-N
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 864 (CHEBI:221359) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
6-amino-2-[[6-(2-amino-2-oxoethyl)-3-benzyl-12-butan-2-yl-7,10-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]hexanoic acid