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CHEBI:221870 - Anabaenopeptin B1

ChEBI IDCHEBI:221870
ChEBI NameAnabaenopeptin B1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H62N10O9
Net Charge0
Average Mass851.019
Monoisotopic Mass850.47012
SMILESCC(C)C1NC(=O)C(NC(=O)NC(CCCCN=C(N)N)C(=O)O)CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(C)N(C)C(=O)C(CCc2ccc(O)cc2)NC1=O
InChIInChI=1S/C42H62N10O9/c1-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-6-5-7-13-28)36(55)45-22-10-8-14-30(37(56)51-34)49-42(61)50-32(40(59)60)15-9-11-23-46-41(43)44/h5-7,12-13,16-17,19-20,25-26,30-34,53H,8-11,14-15,18,21-24H2,1-4H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)
InChIKeyJYPYUUUIXQVAIG-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Planktothrix rubescens (ncbitaxon:59512) - PubMed (21488115)
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 B1 (CHEBI:221870) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid