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CHEBI:221002 - Nodulapeptin 855b

ChEBI IDCHEBI:221002
ChEBI NameNodulapeptin 855b
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H61N7O10S
Net Charge0
Average Mass856.056
Monoisotopic Mass855.42006
SMILESCCC(C)C(NC(=O)NC1CCCCNC(=O)C(CO)NC(=O)C(CCc2ccccc2)N(C)C(=O)C(CCc2ccccc2)NC(=O)C(CCS(C)=O)NC1=O)C(=O)O
InChIInChI=1S/C42H61N7O10S/c1-5-27(2)35(41(56)57)48-42(58)47-30-18-12-13-24-43-36(51)33(26-50)46-39(54)34(22-20-29-16-10-7-11-17-29)49(3)40(55)32(21-19-28-14-8-6-9-15-28)45-38(53)31(44-37(30)52)23-25-60(4)59/h6-11,14-17,27,30-35,50H,5,12-13,18-26H2,1-4H3,(H,43,51)(H,44,52)(H,45,53)(H,46,54)(H,56,57)(H2,47,48,58)
InChIKeyWTOJHHZFHCUTDI-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Nodulariaspeciesmigena (ncbitaxon:70799) - PubMed (23344154)
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 855b (CHEBI:221002) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[[3-(hydroxymethyl)-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