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CHEBI:221335 - Anabaenopeptin 871

ChEBI IDCHEBI:221335
ChEBI NameAnabaenopeptin 871
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SubmitterMetaboLights
DownloadsMolfile
FormulaC46H61N7O10
Net Charge0
Average Mass872.033
Monoisotopic Mass871.44799
SMILESCCC(C)C1NC(=O)C(NC(=O)NC(Cc2ccccc2)C(=O)O)CCCCNC(=O)C(CCc2ccc(O)cc2)NC(=O)C(C)N(C)C(=O)C(CCc2ccc(O)cc2)NC1=O
InChIInChI=1S/C46H61N7O10/c1-5-28(2)39-43(59)49-37(25-19-31-16-22-34(55)23-17-31)44(60)53(4)29(3)40(56)48-36(24-18-30-14-20-33(54)21-15-30)41(57)47-26-10-9-13-35(42(58)52-39)50-46(63)51-38(45(61)62)27-32-11-7-6-8-12-32/h6-8,11-12,14-17,20-23,28-29,35-39,54-55H,5,9-10,13,18-19,24-27H2,1-4H3,(H,47,57)(H,48,56)(H,49,59)(H,52,58)(H,61,62)(H2,50,51,63)
InChIKeyPQROCLKHWNWBTI-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 871 (CHEBI:221335) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid