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CHEBI:200121 - Brunsvicamide A

ChEBI IDCHEBI:200121
ChEBI NameBrunsvicamide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H64N8O8
Net Charge0
Average Mass845.055
Monoisotopic Mass844.48471
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(C)C)NC1=O)C(=O)O
InChIInChI=1S/C45H64N8O8/c1-8-28(6)38(44(59)60)52-45(61)50-33-20-14-15-21-46-39(54)34(23-29-16-10-9-11-17-29)48-41(56)36(24-30-25-47-32-19-13-12-18-31(30)32)53(7)43(58)35(22-26(2)3)49-42(57)37(27(4)5)51-40(33)55/h9-13,16-19,25-28,33-38,47H,8,14-15,20-24H2,1-7H3,(H,46,54)(H,48,56)(H,49,57)(H,51,55)(H,59,60)(H2,50,52,61)/t28-,33+,34-,35-,36-,37-,38-/m0/s1
InChIKeyQOCMZEOVWQAOFT-YUVTWWCPSA-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 A (CHEBI:200121) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(2S,3S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6-(1H-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
Manual XrefsDatabases
27025940ChemSpider