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CHEBI:221953 - Anabaenopeptin 933

ChEBI IDCHEBI:221953
ChEBI NameAnabaenopeptin 933
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H63N7O11S
Net Charge0
Average Mass934.126
Monoisotopic Mass933.43063
SMILESCC(C)C1NC(=O)C(NC(=O)NC(Cc2ccccc2)C(=O)O)CCCCNC(=O)C(CCS(C)=O)NC(=O)C(CCc2ccc(O)cc2)N(C)C(=O)C(CCc2ccc(O)cc2)NC1=O
InChIInChI=1S/C47H63N7O11S/c1-29(2)40-44(60)50-37(23-17-30-13-19-33(55)20-14-30)45(61)54(3)39(24-18-31-15-21-34(56)22-16-31)43(59)49-36(25-27-66(4)65)41(57)48-26-9-8-12-35(42(58)53-40)51-47(64)52-38(46(62)63)28-32-10-6-5-7-11-32/h5-7,10-11,13-16,19-22,29,35-40,55-56H,8-9,12,17-18,23-28H2,1-4H3,(H,48,57)(H,49,59)(H,50,60)(H,53,58)(H,62,63)(H2,51,52,64)
InChIKeyDRUCHRUYJBMRNS-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Nodulariaspeciesmigena (ncbitaxon:70799) - PubMed (23344154)
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 933 (CHEBI:221953) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulinylethyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid