EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:190781 - 3,4,5-trihydroxy-6-{[5-(4-hydroxy-3-methoxyphenyl)pentanoyl]oxy}oxane-2-carboxylic acid

ChEBI IDCHEBI:190781
ChEBI Name3,4,5-trihydroxy-6-{[5-(4-hydroxy-3-methoxyphenyl)pentanoyl]oxy}oxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H24O10
Net Charge0
Average Mass400.380
Monoisotopic Mass400.13695
SMILESCOc1cc(CCCCC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O
InChIInChI=1S/C18H24O10/c1-26-11-8-9(6-7-10(11)19)4-2-3-5-12(20)27-18-15(23)13(21)14(22)16(28-18)17(24)25/h6-8,13-16,18-19,21-23H,2-5H2,1H3,(H,24,25)
InChIKeyDVLIGZVETQKZSH-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Oryza sativa (ncbitaxon:4530) root (BTO:0001188) MetaboLights (MTBLS4362)
ChEBI Ontology
Outgoing Relation(s)
3,4,5-trihydroxy-6-{[5-(4-hydroxy-3-methoxyphenyl)pentanoyl]oxy}oxane-2-carboxylic acid (CHEBI:190781) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
3,4,5-trihydroxy-6-[5-(4-hydroxy-3-methoxyphenyl)pentanoyloxy]oxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0127791HMDB