EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:167770 - 2-Phenylethyl 3-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside

ChEBI IDCHEBI:167770
ChEBI Name2-Phenylethyl 3-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H28O10
Net Charge0
Average Mass428.434
Monoisotopic Mass428.16825
SMILESCC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O
InChIInChI=1S/C20H28O10/c1-20(27,9-14(22)23)10-15(24)30-18-16(25)13(11-21)29-19(17(18)26)28-8-7-12-5-3-2-4-6-12/h2-6,13,16-19,21,25-27H,7-11H2,1H3,(H,22,23)/t13-,16-,17-,18+,19-,20?/m1/s1
InChIKeyWGMNBGJQXOIVGA-HJVQXQJGSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood serum (BTO:0000133) MetaboLights (MTBLS2542)
ChEBI Ontology
Outgoing Relation(s)
2-Phenylethyl 3-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside (CHEBI:167770) is a lipopolysaccharide (CHEBI:16412)
IUPAC Name 
5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxy)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
Manual XrefsDatabases
29814681ChemSpider