CHEBI:91211 - glycosmisic acid 4'-sulfate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name glycosmisic acid 4'-sulfate
ChEBI ID CHEBI:91211
Definition A guaiacyl lignin that is glycosmisic acid in which the phenolic hydrogen is replaced by a sulfo group.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C20H20O10S
Net Charge 0
Average Mass 452.434
Monoisotopic Mass 452.07772
InChI InChI=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+
InChIKey VDMHTGWQLREBFW-ZZXKWVIFSA-N
SMILES C=12OC(C(C1C=C(C=C2OC)/C=C/C(O)=O)CO)C3=CC(=C(C=C3)OS(O)(=O)=O)OC
Metabolite of Species Details
Arabidopsis thaliana (NCBI:txid3702) Found in root (BTO:0001188). See: PubMed
Arabidopsis thaliana (NCBI:txid3702) Found in root (BTO:0001188). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): 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).
(via guaiacyl lignin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 α,β-unsaturated monocarboxylic acid (CHEBI:79020)
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)
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 Sulfate ChEBI
Citation Waiting for Citations Type Source
25457500 PubMed citation Europe PMC
Last Modified
26 July 2016