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CHEBI:213762 - Nodulapeptin 849

ChEBI IDCHEBI:213762
ChEBI NameNodulapeptin 849
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H63N7O10
Net Charge0
Average Mass850.027
Monoisotopic Mass849.46364
SMILESCCC(C)C(NC(=O)NC1CCCCNC(=O)C(COC(C)=O)NC(=O)C(CCc2ccccc2)N(C)C(=O)C(CCc2ccccc2)NC(=O)C(C(C)C)NC1=O)C(=O)O
InChIInChI=1S/C44H63N7O10/c1-7-28(4)37(43(58)59)50-44(60)48-32-20-14-15-25-45-38(53)34(26-61-29(5)52)47-40(55)35(24-22-31-18-12-9-13-19-31)51(6)42(57)33(23-21-30-16-10-8-11-17-30)46-41(56)36(27(2)3)49-39(32)54/h8-13,16-19,27-28,32-37H,7,14-15,20-26H2,1-6H3,(H,45,53)(H,46,56)(H,47,55)(H,49,54)(H,58,59)(H2,48,50,60)
InChIKeyNCWPSTXGSLXTDR-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 849 (CHEBI:213762) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[3-(acetyloxymethyl)-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid