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CHEBI:222029 - Nodulapeptin 823

Default Structure
ChEBI IDCHEBI:222029
ChEBI NameNodulapeptin 823
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H61N7O10
Net Charge0
Average Mass823.989
Monoisotopic Mass823.44799
SMILESCCC(C)C(NC(=O)NC1CCCCNC(=O)C(CO)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/C42H61N7O10/c1-6-26(4)35(41(57)58)48-42(59)46-30-14-10-11-23-43-36(52)32(24-50)45-38(54)33(22-18-28-15-19-29(51)20-16-28)49(5)40(56)31(21-17-27-12-8-7-9-13-27)44-39(55)34(25(2)3)47-37(30)53/h7-9,12-13,15-16,19-20,25-26,30-35,50-51H,6,10-11,14,17-18,21-24H2,1-5H3,(H,43,52)(H,44,55)(H,45,54)(H,47,53)(H,57,58)(H2,46,48,59)
InChIKeyUOBGMYUXNSKBFF-UHFFFAOYSA-N
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 823 (CHEBI:222029) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[3-(hydroxymethyl)-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