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CHEBI:213780 - Nodulapeptin 821

ChEBI IDCHEBI:213780
ChEBI NameNodulapeptin 821
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H63N7O9
Net Charge0
Average Mass822.017
Monoisotopic Mass821.46873
SMILESCCC(C)C(NC(=O)NC1CCCCNC(=O)C(CO)NC(=O)C(CCc2ccccc2)N(C)C(=O)C(CCc2ccccc2)NC(=O)C(C(C)CC)NC1=O)C(=O)O
InChIInChI=1S/C43H63N7O9/c1-6-27(3)35-40(55)45-32(23-21-29-16-10-8-11-17-29)41(56)50(5)34(24-22-30-18-12-9-13-19-30)39(54)46-33(26-51)37(52)44-25-15-14-20-31(38(53)48-35)47-43(59)49-36(42(57)58)28(4)7-2/h8-13,16-19,27-28,31-36,51H,6-7,14-15,20-26H2,1-5H3,(H,44,52)(H,45,55)(H,46,54)(H,48,53)(H,57,58)(H2,47,49,59)
InChIKeyBDLKFDOXKGTMAT-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Nodulariaspeciesmigena (ncbitaxon:70799) - PubMed (27834904)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Nodulapeptin 821 (CHEBI:213780) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[12-butan-2-yl-3-(hydroxymethyl)-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid