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CHEBI:221474 - Nodulapeptin 865

ChEBI IDCHEBI:221474
ChEBI NameNodulapeptin 865
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H63N7O11
Net Charge0
Average Mass866.026
Monoisotopic Mass865.45856
SMILESCCC(C)C(NC(=O)NC1CCCCNC(=O)C(COC(C)=O)NC(=O)C(CCc2ccc(O)cc2)N(C)C(=O)C(CCc2ccccc2)NC(=O)C(C(C)C)NC1=O)C(=O)O
InChIInChI=1S/C44H63N7O11/c1-7-27(4)37(43(59)60)50-44(61)48-32-15-11-12-24-45-38(54)34(25-62-28(5)52)47-40(56)35(23-19-30-16-20-31(53)21-17-30)51(6)42(58)33(22-18-29-13-9-8-10-14-29)46-41(57)36(26(2)3)49-39(32)55/h8-10,13-14,16-17,20-21,26-27,32-37,53H,7,11-12,15,18-19,22-25H2,1-6H3,(H,45,54)(H,46,57)(H,47,56)(H,49,55)(H,59,60)(H2,48,50,61)
InChIKeyLJMYZXGDSMLVQH-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Nodulariaspeciesmigena (ncbitaxon:70799) - PubMed (26729139)
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 865 (CHEBI:221474) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid