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CHEBI:90168 - β-citryl-Glu-Glu

ChEBI IDCHEBI:90168
ChEBI Nameβ-citryl-Glu-Glu
Stars
ASCII Namebeta-citryl-Glu-Glu
DefinitionA dipeptide that is Glu-Glu in which one of the amino terminal hydrogens is replaced by a β-citryl group.
Last Modified28 January 2016
Submittermwilliams
DownloadsMolfile
FormulaC16H22N2O13
Net Charge0
Average Mass450.353
Monoisotopic Mass450.11219
SMILESO=C(O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(O)(CC(=O)O)CC(=O)O)C(=O)O
InChIInChI=1S/C16H22N2O13/c19-9(20)3-1-7(13(27)17-8(14(28)29)2-4-10(21)22)18-15(30)16(31,5-11(23)24)6-12(25)26/h7-8,31H,1-6H2,(H,17,27)(H,18,30)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,28,29)/t7-,8-/m0/s1
InChIKeyJVZWBVAMDACIET-YUMQZZPRSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - MetaboLights (MTBLS197)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
β-citryl-Glu-Glu (CHEBI:90168) has functional parent citric acid (CHEBI:30769)
β-citryl-Glu-Glu (CHEBI:90168) has functional parent Glu-Glu (CHEBI:5390)
β-citryl-Glu-Glu (CHEBI:90168) is a dipeptide (CHEBI:46761)
β-citryl-Glu-Glu (CHEBI:90168) is conjugate acid of β-citryl-L-glutamyl-L-glutamate (CHEBI:167458)
Incoming Relation(s)
β-citryl-L-glutamyl-L-glutamate (CHEBI:167458) is conjugate base of β-citryl-Glu-Glu (CHEBI:90168)
IUPAC Name 
L-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]-L-α-glutamyl-L-glutamic acid
Synonyms  Source
β-citryl-L-glutamyl-L-glutamic acidChEBI
β-citryl-L-Glu-L-GluChEBI