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CHEBI:222021 - Nodulapeptin 915b

ChEBI IDCHEBI:222021
ChEBI NameNodulapeptin 915b
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H61N7O12
Net Charge0
Average Mass916.042
Monoisotopic Mass915.43782
SMILESCC(=O)OCC1NC(=O)C(CCc2ccc(O)cc2)N(C)C(=O)C(CCc2ccc(O)cc2)NC(=O)C(C(C)C)NC(=O)C(NC(=O)NC(Cc2ccccc2)C(=O)O)CCCCNC1=O
InChIInChI=1S/C47H61N7O12/c1-28(2)40-44(61)49-36(23-17-30-13-19-33(56)20-14-30)45(62)54(4)39(24-18-31-15-21-34(57)22-16-31)43(60)50-38(27-66-29(3)55)41(58)48-25-9-8-12-35(42(59)53-40)51-47(65)52-37(46(63)64)26-32-10-6-5-7-11-32/h5-7,10-11,13-16,19-22,28,35-40,56-57H,8-9,12,17-18,23-27H2,1-4H3,(H,48,58)(H,49,61)(H,50,60)(H,53,59)(H,63,64)(H2,51,52,65)
InChIKeyAEXNDRMQVGNACP-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 915b (CHEBI:222021) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[3-(acetyloxymethyl)-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid