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CHEBI:91206 - (2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid

ChEBI IDCHEBI:91206
ChEBI Name(2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid
Stars
ASCII Name(2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid
DefinitionA guaiacyl lignin that is ferulic acid in which the phenolic hydrogen is replaced by a sulfoguaiacylglycerol group. It is found in Arabidopsis thaliana.
Last Modified12 April 2017
Submittermwilliams
DownloadsMolfile
FormulaC20H22O11S
Net Charge0
Average Mass470.452
Monoisotopic Mass470.08828
SMILESCOc1cc(C(OS(=O)(=O)O)C(CO)Oc2ccc(/C=C/C(=O)O)cc2OC)ccc1O
InChIInChI=1S/C20H22O11S/c1-28-16-10-13(5-6-14(16)22)20(31-32(25,26)27)18(11-21)30-15-7-3-12(4-8-19(23)24)9-17(15)29-2/h3-10,18,20-22H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-4+
InChIKeyDYRUQHNXUJVUOG-XBXARRHUSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702)
root (BTO:0001188) MetaboLights (MTBLS160)
root (BTO:0001188) PubMed (25457500)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
(2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid (CHEBI:91206) has functional parent trans-ferulic acid (CHEBI:17620)
(2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid (CHEBI:91206) has functional parent guaiacylglycerol (CHEBI:53663)
(2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid (CHEBI:91206) has role plant metabolite (CHEBI:76924)
(2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid (CHEBI:91206) is a alkyl sulfate (CHEBI:29281)
(2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid (CHEBI:91206) is a guaiacols (CHEBI:134251)
(2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid (CHEBI:91206) is a guaiacyl lignin (CHEBI:64475)
(2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid (CHEBI:91206) is a methoxycinnamic acid (CHEBI:61407)
(2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid (CHEBI:91206) is a primary alcohol (CHEBI:15734)
IUPAC Name 
(2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid
Synonym  Source
G(8-O-4)FA SulfateChEBI