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CHEBI:216536 - Brunsvicamide B

ChEBI IDCHEBI:216536
ChEBI NameBrunsvicamide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H66N8O8
Net Charge0
Average Mass859.082
Monoisotopic Mass858.50036
SMILESCC[C@@H](C)[C@@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O)C(=O)O
InChIInChI=1S/C46H66N8O8/c1-8-28(5)38-43(58)50-36(23-27(3)4)44(59)54(7)37(25-31-26-48-33-20-14-13-19-32(31)33)42(57)49-35(24-30-17-11-10-12-18-30)40(55)47-22-16-15-21-34(41(56)52-38)51-46(62)53-39(45(60)61)29(6)9-2/h10-14,17-20,26-29,34-39,48H,8-9,15-16,21-25H2,1-7H3,(H,47,55)(H,49,57)(H,50,58)(H,52,56)(H,60,61)(H2,51,53,62)/t28-,29+,34-,35-,36-,37-,38-,39+/m0/s1
InChIKeyCLAPAZQQSRVIAI-IRIVFKDGSA-N
Species of MetaboliteComponentSourceComments
Tychonema (ncbitaxon:54312) - PubMed (16884299)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Brunsvicamide B (CHEBI:216536) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2R,3R)-2-[[(3S,6S,9S,12S,15S)-3-benzyl-12-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid