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CHEBI:215970 - Anabaenopeptin UIC827

ChEBI IDCHEBI:215970
ChEBI NameAnabaenopeptin UIC827
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H57N7O9
Net Charge0
Average Mass827.980
Monoisotopic Mass827.42178
SMILESCC(C)[C@H]1NC(=O)[C@@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@@H](CCc2ccccc2)NC1=O
InChIInChI=1S/C44H57N7O9/c1-28(2)38-41(56)47-35(24-20-29-12-6-4-7-13-29)42(57)51(3)27-37(53)46-34(23-19-30-17-21-32(52)22-18-30)39(54)45-25-11-10-16-33(40(55)50-38)48-44(60)49-36(43(58)59)26-31-14-8-5-9-15-31/h4-9,12-15,17-18,21-22,28,33-36,38,52H,10-11,16,19-20,23-27H2,1-3H3,(H,45,54)(H,46,53)(H,47,56)(H,50,55)(H,58,59)(H2,48,49,60)/t33-,34+,35+,36-,38+/m0/s1
InChIKeyOEDAYEZAGQXCIT-KHVBONJCSA-N
Species of MetaboliteComponentSourceComments
Nostocspecies UIC 10630 (ncbitaxon:2100146) - PubMed (32083834)
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 UIC827 (CHEBI:215970) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(2S)-2-[[(3R,9R,12R,15S)-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid