EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:89537 - 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-glucuronide-O-methyl

ChEBI IDCHEBI:89537
ChEBI Name5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-glucuronide-O-methyl
Stars
DownloadsMolfile
FormulaC18H22O10
Net Charge0
Average Mass398.364
Monoisotopic Mass398.12130
SMILESCOC(=O)[C@H]1OC(Oc2cc(O)cc(CC3CCC(=O)O3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H22O10/c1-25-17(24)16-14(22)13(21)15(23)18(28-16)27-11-6-8(4-9(19)7-11)5-10-2-3-12(20)26-10/h4,6-7,10,13-16,18-19,21-23H,2-3,5H2,1H3/t10?,13-,14-,15+,16-,18?/m0/s1
InChIKeySNIRJYJBIJKJEM-LQOUNWOVSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) PubMed (22827565)
ChEBI Ontology
Outgoing Relation(s)
5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-glucuronide-O-methyl (CHEBI:89537) is a glucosiduronic acid (CHEBI:24302)
Synonym  Source
methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylateHMDB
Manual XrefsDatabases
HMDB0060030HMDB
Citations