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CHEBI:91205 - (2E)-3-[4-({1,3-dihydroxy-1-[3-methoxy-4-(sulfooxy)phenyl]propan-2-yl}oxy)-3-methoxyphenyl]prop-2-enoic acid

ChEBI IDCHEBI:91205
ChEBI Name(2E)-3-[4-({1,3-dihydroxy-1-[3-methoxy-4-(sulfooxy)phenyl]propan-2-yl}oxy)-3-methoxyphenyl]prop-2-enoic acid
Stars
ASCII Name(2E)-3-[4-({1,3-dihydroxy-1-[3-methoxy-4-(sulfooxy)phenyl]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 Modified14 July 2016
Submittermwilliams
DownloadsMolfile
FormulaC20H22O11S
Net Charge0
Average Mass470.452
Monoisotopic Mass470.08828
SMILESCOc1cc(/C=C/C(=O)O)ccc1OC(CO)C(O)c1ccc(OS(=O)(=O)O)c(OC)c1
InChIInChI=1S/C20H22O11S/c1-28-16-9-12(4-8-19(22)23)3-6-14(16)30-18(11-21)20(24)13-5-7-15(17(10-13)29-2)31-32(25,26)27/h3-10,18,20-21,24H,11H2,1-2H3,(H,22,23)(H,25,26,27)/b8-4+
InChIKeyKDEUQTJCZQGNJS-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-({1,3-dihydroxy-1-[3-methoxy-4-(sulfooxy)phenyl]propan-2-yl}oxy)-3-methoxyphenyl]prop-2-enoic acid (CHEBI:91205) has functional parent trans-ferulic acid (CHEBI:17620)
(2E)-3-[4-({1,3-dihydroxy-1-[3-methoxy-4-(sulfooxy)phenyl]propan-2-yl}oxy)-3-methoxyphenyl]prop-2-enoic acid (CHEBI:91205) has functional parent guaiacylglycerol (CHEBI:53663)
(2E)-3-[4-({1,3-dihydroxy-1-[3-methoxy-4-(sulfooxy)phenyl]propan-2-yl}oxy)-3-methoxyphenyl]prop-2-enoic acid (CHEBI:91205) has role plant metabolite (CHEBI:76924)
(2E)-3-[4-({1,3-dihydroxy-1-[3-methoxy-4-(sulfooxy)phenyl]propan-2-yl}oxy)-3-methoxyphenyl]prop-2-enoic acid (CHEBI:91205) is a aryl sulfate (CHEBI:37919)
(2E)-3-[4-({1,3-dihydroxy-1-[3-methoxy-4-(sulfooxy)phenyl]propan-2-yl}oxy)-3-methoxyphenyl]prop-2-enoic acid (CHEBI:91205) is a guaiacyl lignin (CHEBI:64475)
(2E)-3-[4-({1,3-dihydroxy-1-[3-methoxy-4-(sulfooxy)phenyl]propan-2-yl}oxy)-3-methoxyphenyl]prop-2-enoic acid (CHEBI:91205) is a methoxycinnamic acid (CHEBI:61407)
(2E)-3-[4-({1,3-dihydroxy-1-[3-methoxy-4-(sulfooxy)phenyl]propan-2-yl}oxy)-3-methoxyphenyl]prop-2-enoic acid (CHEBI:91205) is a monomethoxybenzene (CHEBI:25235)
(2E)-3-[4-({1,3-dihydroxy-1-[3-methoxy-4-(sulfooxy)phenyl]propan-2-yl}oxy)-3-methoxyphenyl]prop-2-enoic acid (CHEBI:91205) is a primary alcohol (CHEBI:15734)
(2E)-3-[4-({1,3-dihydroxy-1-[3-methoxy-4-(sulfooxy)phenyl]propan-2-yl}oxy)-3-methoxyphenyl]prop-2-enoic acid (CHEBI:91205) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
(2E)-3-[4-({1,3-dihydroxy-1-[3-methoxy-4-(sulfooxy)phenyl]propan-2-yl}oxy)-3-methoxyphenyl]prop-2-enoic acid
Synonym  Source
G(8-O-4)FA SulfateChEBI