EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:184075 - N-(3-hydroxy-2-methylbenzoyl)-l-valyl-n-[(1s,2e)-4-ethoxy-1-(2-methylpropyl)-4-oxo-2-butenyl]-l-serinamide

ChEBI IDCHEBI:184075
ChEBI NameN-(3-hydroxy-2-methylbenzoyl)-l-valyl-n-[(1s,2e)-4-ethoxy-1-(2-methylpropyl)-4-oxo-2-butenyl]-l-serinamide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H39N3O7
Net Charge0
Average Mass505.612
Monoisotopic Mass505.27880
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)c1cccc(O)c1C)C(C)C
InChIInChI=1S/C26H39N3O7/c1-7-36-22(32)12-11-18(13-15(2)3)27-25(34)20(14-30)28-26(35)23(16(4)5)29-24(33)19-9-8-10-21(31)17(19)6/h8-12,15-16,18,20,23,30-31H,7,13-14H2,1-6H3,(H,27,34)(H,28,35)(H,29,33)/b12-11+/t18-,20+,23+/m1/s1
InChIKeyYQKMRGLFGXKLJC-VOSPOJDESA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
N-(3-hydroxy-2-methylbenzoyl)-l-valyl-n-[(1s,2e)-4-ethoxy-1-(2-methylpropyl)-4-oxo-2-butenyl]-l-serinamide (CHEBI:184075) is a dipeptide (CHEBI:46761)
IUPAC Name 
ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate
Manual XrefsDatabases
9927189ChemSpider