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CHEBI:91211 - glycosmisic acid 4'-sulfate

ChEBI IDCHEBI:91211
ChEBI Nameglycosmisic acid 4'-sulfate
Stars
DefinitionA guaiacyl lignin that is glycosmisic acid in which the phenolic hydrogen is replaced by a sulfo group.
Last Modified26 July 2016
Submittermwilliams
DownloadsMolfile
FormulaC20H20O10S
Net Charge0
Average Mass452.437
Monoisotopic Mass452.07772
SMILESCOc1cc(C2Oc3c(OC)cc(/C=C/C(=O)O)cc3C2CO)ccc1OS(=O)(=O)O
InChIInChI=1S/C20H20O10S/c1-27-16-9-12(4-5-15(16)30-31(24,25)26)19-14(10-21)13-7-11(3-6-18(22)23)8-17(28-2)20(13)29-19/h3-9,14,19,21H,10H2,1-2H3,(H,22,23)(H,24,25,26)/b6-3+
InChIKeyVDMHTGWQLREBFW-ZZXKWVIFSA-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)
glycosmisic acid 4'-sulfate (CHEBI:91211) has functional parent glycosmisic acid (CHEBI:91209)
glycosmisic acid 4'-sulfate (CHEBI:91211) has role plant metabolite (CHEBI:76924)
glycosmisic acid 4'-sulfate (CHEBI:91211) is a 1-benzofurans (CHEBI:38830)
glycosmisic acid 4'-sulfate (CHEBI:91211) is a aryl sulfate (CHEBI:37919)
glycosmisic acid 4'-sulfate (CHEBI:91211) is a guaiacyl lignin (CHEBI:64475)
glycosmisic acid 4'-sulfate (CHEBI:91211) is a monomethoxybenzene (CHEBI:25235)
glycosmisic acid 4'-sulfate (CHEBI:91211) is a primary alcohol (CHEBI:15734)
glycosmisic acid 4'-sulfate (CHEBI:91211) is a α,β-unsaturated monocarboxylic acid (CHEBI:79020)
IUPAC Name 
(2E)-3-{3-(hydroxymethyl)-7-methoxy-2-[3-methoxy-4-(sulfooxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl}prop-2-enoic acid
Synonym  Source
G(8-5)FA SulfateChEBI
Citations