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

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ChEBI Name 2-Phenylethyl 3-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside
ChEBI ID CHEBI:167770
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H28O10
Net Charge 0
Average Mass 428.434
Monoisotopic Mass 428.16825
InChI InChI=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
InChIKey WGMNBGJQXOIVGA-HJVQXQJGSA-N
SMILES O1[C@@H]([C@@H](O)[C@H](OC(=O)CC(O)(CC(O)=O)C)[C@@H](O)[C@@H]1OCCC2=CC=CC=C2)CO
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood serum (BTO:0000133). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
29814681 ChemSpider
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