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CHEBI:221467 - [MeHph5] Nodulapeptin B

ChEBI IDCHEBI:221467
ChEBI Name[MeHph5] Nodulapeptin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H63N7O11S
Net Charge0
Average Mass898.093
Monoisotopic Mass897.43063
SMILESCCC(C)C(NC(=O)NC1CCCCNC(=O)C(COC(C)=O)NC(=O)C(CCc2ccccc2)N(C)C(=O)C(CCc2ccccc2)NC(=O)C(CCS(C)=O)NC1=O)C(=O)O
InChIInChI=1S/C44H63N7O11S/c1-6-28(2)37(43(58)59)50-44(60)49-32-19-13-14-25-45-38(53)35(27-62-29(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(46-39(32)54)24-26-63(5)61/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)
InChIKeyOJSBBUXEMSSZOX-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)
[MeHph5] Nodulapeptin B (CHEBI:221467) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[3-(acetyloxymethyl)-7-methyl-12-(2-methylsulinylethyl)-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid