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CHEBI:221988 - Nodulapeptin 881a

ChEBI IDCHEBI:221988
ChEBI NameNodulapeptin 881a
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H63N7O10S
Net Charge0
Average Mass882.094
Monoisotopic Mass881.43571
SMILESCCC(C)C(NC(=O)NC1CCCCNC(=O)C(COC(C)=O)NC(=O)C(CCc2ccccc2)N(C)C(=O)C(CCc2ccccc2)NC(=O)C(CCSC)NC1=O)C(=O)O
InChIInChI=1S/C44H63N7O10S/c1-6-28(2)37(43(58)59)50-44(60)49-32-19-13-14-25-45-38(53)35(27-61-29(3)52)48-41(56)36(23-21-31-17-11-8-12-18-31)51(4)42(57)34(22-20-30-15-9-7-10-16-30)47-40(55)33(24-26-62-5)46-39(32)54/h7-12,15-18,28,32-37H,6,13-14,19-27H2,1-5H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56)(H,58,59)(H2,49,50,60)
InChIKeyCOYVFWSNQRUPIO-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)
Nodulapeptin 881a (CHEBI:221988) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[3-(acetyloxymethyl)-7-methyl-12-(2-methylsulanylethyl)-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid