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CHEBI:222016 - Anabaenopeptin 863a

ChEBI IDCHEBI:222016
ChEBI NameAnabaenopeptin 863a
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H66N8O9
Net Charge0
Average Mass863.070
Monoisotopic Mass862.49528
SMILESCCC(C)C1NC(=O)C(NC(=O)NC(CC(C)C)C(=O)O)CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)N(C)C(=O)C(CCc2ccccc2)N(CC)C1=O
InChIInChI=1S/C45H66N8O9/c1-7-29(5)38-43(59)53(8-2)35(23-22-30-17-11-9-12-18-30)42(58)52(6)36(27-37(46)54)41(57)48-33(26-31-19-13-10-14-20-31)39(55)47-24-16-15-21-32(40(56)51-38)49-45(62)50-34(44(60)61)25-28(3)4/h9-14,17-20,28-29,32-36,38H,7-8,15-16,21-27H2,1-6H3,(H2,46,54)(H,47,55)(H,48,57)(H,51,56)(H,60,61)(H2,49,50,62)
InChIKeyIKFBCVDNSQTTTF-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Desmonostoc (ncbitaxon:1340414) - PubMed (26096276)
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 863a (CHEBI:222016) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[6-(2-amino-2-oxoethyl)-3-benzyl-12-butan-2-yl-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-4-methylpentanoic acid