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CHEBI:221488 - Nodulapeptin 867

ChEBI IDCHEBI:221488
ChEBI NameNodulapeptin 867
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H65N7O9S
Net Charge0
Average Mass868.111
Monoisotopic Mass867.45645
SMILESCCC(C)C(NC(=O)NC1CCCCNC(=O)C(CCSC)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/C44H65N7O9S/c1-7-28(4)37(43(58)59)50-44(60)48-32-15-11-12-25-45-38(53)33(24-26-61-6)46-40(55)35(23-19-30-16-20-31(52)21-17-30)51(5)42(57)34(22-18-29-13-9-8-10-14-29)47-41(56)36(27(2)3)49-39(32)54/h8-10,13-14,16-17,20-21,27-28,32-37,52H,7,11-12,15,18-19,22-26H2,1-6H3,(H,45,53)(H,46,55)(H,47,56)(H,49,54)(H,58,59)(H2,48,50,60)
InChIKeyWCRCHLPWAKAILY-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 867 (CHEBI:221488) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulanylethyl)-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