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CHEBI:64414 - 3-(3-sulfooxyphenyl)propanoic acid
| Formula | C9H10O6S |
| Net Charge | 0 |
| Average Mass | 246.240 |
| Monoisotopic Mass | 246.01981 |
| SMILES | O=C(O)CCc1cccc(OS(=O)(=O)O)c1 |
| InChI | InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14) |
| InChIKey | IQWLPDPKVFZEOK-UHFFFAOYSA-N |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Role: | metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3-(3-sulfooxyphenyl)propanoic acid (CHEBI:64414) has functional parent propionic acid (CHEBI:30768) |
| 3-(3-sulfooxyphenyl)propanoic acid (CHEBI:64414) has role metabolite (CHEBI:25212) |
| 3-(3-sulfooxyphenyl)propanoic acid (CHEBI:64414) is a aryl sulfate (CHEBI:37919) |
| 3-(3-sulfooxyphenyl)propanoic acid (CHEBI:64414) is a monocarboxylic acid (CHEBI:25384) |
| 3-(3-sulfooxyphenyl)propanoic acid (CHEBI:64414) is conjugate acid of 3-(3-sulfooxyphenyl)propanoate(2−) (CHEBI:133701) |
| 3-(3-sulfooxyphenyl)propanoic acid (CHEBI:64414) is conjugate acid of 3-(3-sulfooxyphenyl)propanoic acid anion (CHEBI:133700) |
| Incoming Relation(s) |
| 3-(3-sulfooxyphenyl)propanoate(2−) (CHEBI:133701) is conjugate base of 3-(3-sulfooxyphenyl)propanoic acid (CHEBI:64414) |
| 3-(3-sulfooxyphenyl)propanoic acid anion (CHEBI:133700) is conjugate base of 3-(3-sulfooxyphenyl)propanoic acid (CHEBI:64414) |
| IUPAC Name |
|---|
| 3-[3-(sulfooxy)phenyl]propanoic acid |
| Synonyms | Source |
|---|---|
| 3-(m-sulfooxyphenyl)propanoic acid | ChEBI |
| 3-(3-hydroxyphenyl)propanoic acid sulfate | ChEBI |
| mhppa sulfate | ChEBI |
| Registry Numbers | Sources |
|---|---|
| Reaxys:3353649 | Reaxys |
| CAS:86321-32-6 | ChemIDplus |
| Citations |
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