EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:90242 - caffeic acid 3-sulfate
| Formula | C9H8O7S |
| Net Charge | 0 |
| Average Mass | 260.223 |
| Monoisotopic Mass | 259.99907 |
| SMILES | O=C(O)/C=C/c1ccc(O)c(OS(=O)(=O)O)c1 |
| InChI | InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b4-2+ |
| InChIKey | VWQNTRNACRFUCQ-DUXPYHPUSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Phyllanthus niruri (ncbitaxon:296034) | - | MetaboLights (MTBLS224) | |
| Homo sapiens (ncbitaxon:9606) | - | PubMed (20842300) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Roles: | human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans. human blood serum metabolite Any metabolite (endogenous or exogenous) found in human blood serum samples. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| caffeic acid 3-sulfate (CHEBI:90242) has functional parent trans-caffeic acid (CHEBI:16433) |
| caffeic acid 3-sulfate (CHEBI:90242) has role human blood serum metabolite (CHEBI:85234) |
| caffeic acid 3-sulfate (CHEBI:90242) has role human urinary metabolite (CHEBI:84087) |
| caffeic acid 3-sulfate (CHEBI:90242) has role human xenobiotic metabolite (CHEBI:76967) |
| caffeic acid 3-sulfate (CHEBI:90242) is a aryl sulfate (CHEBI:37919) |
| caffeic acid 3-sulfate (CHEBI:90242) is a monohydroxycinnamic acid (CHEBI:24688) |
| caffeic acid 3-sulfate (CHEBI:90242) is conjugate acid of caffeic acid 3-sulfate(2−) (CHEBI:133740) |
| Incoming Relation(s) |
| caffeic acid 3-sulfate(2−) (CHEBI:133740) is conjugate base of caffeic acid 3-sulfate (CHEBI:90242) |
| IUPAC Name |
|---|
| (2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoic acid |
| Synonyms | Source |
|---|---|
| caffeic acid 3-sulphate | ChEBI |
| caffeic acid 3-O-sulfate | ChEBI |
| caffeic acid 3'-O-sulfate | ChEBI |
| caffeic acid 3'-sulfate | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| HMDB0041706 | HMDB |
| Registry Numbers | Sources |
|---|---|
| Reaxys:6603942 | Reaxys |
| Citations |
|---|