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CHEBI:210072 - Anabaenopeptin NZ841

ChEBI IDCHEBI:210072
ChEBI NameAnabaenopeptin NZ841
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H59N7O9
Net Charge0
Average Mass842.007
Monoisotopic Mass841.43743
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](CCc2ccccc2)NC(=O)CN(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIInChI=1S/C45H59N7O9/c1-4-29(2)39-42(57)48-36(25-21-31-18-22-33(53)23-19-31)43(58)52(3)28-38(54)47-35(24-20-30-13-7-5-8-14-30)40(55)46-26-12-11-17-34(41(56)51-39)49-45(61)50-37(44(59)60)27-32-15-9-6-10-16-32/h5-10,13-16,18-19,22-23,29,34-37,39,53H,4,11-12,17,20-21,24-28H2,1-3H3,(H,46,55)(H,47,54)(H,48,57)(H,51,56)(H,59,60)(H2,49,50,61)/t29-,34-,35+,36+,37+,39+/m1/s1
InChIKeySYWACJBJVZMIAB-FVGXMBITSA-N
Species of MetaboliteComponentSourceComments
Cyanobacterium (ncbitaxon:102234) - DOI (10.1016/j.tet.2008.08.015)
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 NZ841 (CHEBI:210072) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-3-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
Manual XrefsDatabases
27023423ChemSpider