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CHEBI:222033 - [Ser6] Nodulapeptin B

ChEBI IDCHEBI:222033
ChEBI Name[Ser6] Nodulapeptin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H61N7O11S
Net Charge0
Average Mass872.055
Monoisotopic Mass871.41498
SMILESCCC(C)C(NC(=O)NC1CCCCNC(=O)C(CO)NC(=O)C(CCc2ccc(O)cc2)N(C)C(=O)C(CCc2ccccc2)NC(=O)C(CCS(C)=O)NC1=O)C(=O)O
InChIInChI=1S/C42H61N7O11S/c1-5-26(2)35(41(57)58)48-42(59)47-30-13-9-10-23-43-36(52)33(25-50)46-39(55)34(21-17-28-14-18-29(51)19-15-28)49(3)40(56)32(20-16-27-11-7-6-8-12-27)45-38(54)31(44-37(30)53)22-24-61(4)60/h6-8,11-12,14-15,18-19,26,30-35,50-51H,5,9-10,13,16-17,20-25H2,1-4H3,(H,43,52)(H,44,53)(H,45,54)(H,46,55)(H,57,58)(H2,47,48,59)
InChIKeyHPWAFILCPDHQOK-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)
[Ser6] Nodulapeptin B (CHEBI:222033) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulinylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid