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CHEBI:222114 - Anabaenopeptin SA9

ChEBI IDCHEBI:222114
ChEBI NameAnabaenopeptin SA9
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H58ClN7O9
Net Charge0
Average Mass876.452
Monoisotopic Mass875.39845
SMILESCC[C@@H](C)C1NC(=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)c(Cl)c2)NC1=O
InChIInChI=1S/C45H58ClN7O9/c1-4-28(2)39-42(58)49-35(22-19-31-20-23-37(54)32(46)25-31)43(59)53(3)27-38(55)48-34(21-18-29-13-7-5-8-14-29)40(56)47-24-12-11-17-33(41(57)52-39)50-45(62)51-36(44(60)61)26-30-15-9-6-10-16-30/h5-10,13-16,20,23,25,28,33-36,39,54H,4,11-12,17-19,21-22,24,26-27H2,1-3H3,(H,47,56)(H,48,55)(H,49,58)(H,52,57)(H,60,61)(H2,50,51,62)/t28-,33-,34+,35+,36+,39?/m1/s1
InChIKeyLUFQICSUKUWVRP-MNARVTDESA-N
Species of MetaboliteComponentSourceComments
Nostocspecies (ncbitaxon:1180) - PubMed (27604544)
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 SA9 (CHEBI:222114) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2S)-2-[[(3S,9S,15R)-12-[(2R)-butan-2-yl]-9-[2-(3-chloro-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