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CHEBI:168621 - (2S,4S)-Monatin

ChEBI IDCHEBI:168621
ChEBI Name(2S,4S)-Monatin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC14H16N2O5
Net Charge0
Average Mass292.291
Monoisotopic Mass292.10592
SMILESNC(CC(O)(Cc1cnc2ccccc12)C(=O)O)C(=O)O
InChIInChI=1S/C14H16N2O5/c15-10(12(17)18)6-14(21,13(19)20)5-8-7-16-11-4-2-1-3-9(8)11/h1-4,7,10,16,21H,5-6,15H2,(H,17,18)(H,19,20)
InChIKeyRMLYXMMBIZLGAQ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(2S,4S)-Monatin (CHEBI:168621) is a α-amino acid (CHEBI:33704)
IUPAC Name 
4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid
Manual XrefsDatabases
8101701ChemSpider
HMDB0041309HMDB