EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:182813 - 4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl (E)-3-(4-hydroxyphenyl)prop-2-enoate

ChEBI IDCHEBI:182813
ChEBI Name4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H28O9
Net Charge0
Average Mass412.435
Monoisotopic Mass412.17333
SMILESCC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C20H28O9/c1-11(27-16(23)8-5-13-3-6-14(22)7-4-13)9-12(2)28-20-19(26)18(25)17(24)15(10-21)29-20/h3-8,11-12,15,17-22,24-26H,9-10H2,1-2H3/b8-5+/t11?,12?,15-,17-,18+,19-,20-/m1/s1
InChIKeyRMFDCHYDPYVNFA-AKVWERCLSA-N
Species of MetaboliteComponentSourceComments
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
ChEBI Ontology
Outgoing Relation(s)
4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CHEBI:182813) is a O-acyl carbohydrate (CHEBI:52782)
IUPAC Name 
4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
22914152ChemSpider