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CHEBI:221367 - Anabaenopeptin 891

ChEBI IDCHEBI:221367
ChEBI NameAnabaenopeptin 891
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SubmitterMetaboLights
DownloadsMolfile
FormulaC44H65N11O9
Net Charge0
Average Mass892.072
Monoisotopic Mass891.49667
SMILESCCC(C)C1NC(=O)C(NC(=O)NC(CCCN=C(N)N)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/C44H65N11O9/c1-5-27(2)36-41(61)54(3)33(22-21-28-15-8-6-9-16-28)40(60)55(4)34(26-35(45)56)39(59)50-32(25-29-17-10-7-11-18-29)37(57)48-23-13-12-19-30(38(58)53-36)51-44(64)52-31(42(62)63)20-14-24-49-43(46)47/h6-11,15-18,27,30-34,36H,5,12-14,19-26H2,1-4H3,(H2,45,56)(H,48,57)(H,50,59)(H,53,58)(H,62,63)(H4,46,47,49)(H2,51,52,64)
InChIKeyVAXBONMUZWUDCJ-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 891 (CHEBI:221367) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
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]-5-(diaminomethylideneamino)pentanoic acid