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CHEBI:185794 - Lyciumin B

ChEBI IDCHEBI:185794
ChEBI NameLyciumin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H52N10O11
Net Charge0
Average Mass896.959
Monoisotopic Mass896.38170
SMILESCC(C)C1NC(=O)C(NC(=O)C(Cc2cnc3ccccc23)NC(=O)C2CCCN2C(=O)C2CCC(=O)N2)n2cc(c3ccccc32)CC(C(=O)O)NC(=O)C(CO)NC(=O)CNC1=O
InChIInChI=1S/C44H52N10O11/c1-22(2)36-41(61)46-19-35(57)48-31(21-55)39(59)50-30(44(64)65)17-24-20-54(32-11-6-4-9-26(24)32)37(42(62)51-36)52-38(58)29(16-23-18-45-27-10-5-3-8-25(23)27)49-40(60)33-12-7-15-53(33)43(63)28-13-14-34(56)47-28/h3-6,8-11,18,20,22,28-31,33,36-37,45,55H,7,12-17,19,21H2,1-2H3,(H,46,61)(H,47,56)(H,48,57)(H,49,60)(H,50,59)(H,51,62)(H,52,58)(H,64,65)
InChIKeyBWRVBFMWWHWLBW-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Lyciumin B (CHEBI:185794) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
11-(hydroxymethyl)-2-[[3-(1H-indol-3-yl)-2-[[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylic acid
Manual XrefsDatabases
35014629ChemSpider
HMDB0038673HMDB