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CHEBI:231054 - Ethyl4-ethoxy-6-methylnicotinate

ChEBI IDCHEBI:231054
ChEBI NameEthyl4-ethoxy-6-methylnicotinate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H76N14O12
Net Charge0
Average Mass1101.277
Monoisotopic Mass1100.57671
SMILESCCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(Cc1cnc2ccccc12)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C53H76N14O12/c1-3-29(2)43(51(77)66-25-9-16-39(66)50(76)67-26-10-17-40(67)52(78)79)63-45(71)34(18-20-41(54)68)60-46(72)37-14-7-23-64(37)48(74)35(13-6-22-57-53(55)56)61-47(73)38-15-8-24-65(38)49(75)36(62-44(70)33-19-21-42(69)59-33)27-30-28-58-32-12-5-4-11-31(30)32/h4-5,11-12,28-29,33-40,43,58H,3,6-10,13-27H2,1-2H3,(H2,54,68)(H,59,69)(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,78,79)(H4,55,56,57)
InChIKeyUUUHXMGGBIUAPW-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Ethyl4-ethoxy-6-methylnicotinate (CHEBI:231054) is a oligopeptide (CHEBI:25676)
IUPAC Name 
1-[1-[2-[[5-amino-2-[[1-[5-(diaminomethylideneamino)-2-[[1-[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
Manual XrefsDatabases
34003ChemSpider
HMDB0258441HMDB