3-(3-Hydroxyphenyl)-2-oxopropanoic acid
PubChem CID: 5318321
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| Compound Synonyms | 3-(3-hydroxyphenyl)-2-oxopropanoic acid, 4607-41-4, 3-Hydroxyphenylpyruvic acid, m-Hydroxyphenylpyruvic acid, 3-Hydroxyphenylpyruvate, 3 hydroxy_Phenyl_PyruvicAcid, (3-hydroxyphenyl)pyruvic acid, SCHEMBL4928147, CHEBI:167870, AKOS000149305, 3-(3-hydroxyphenyl)-2-oxopropanoicacid, AS-58975, CS-0433982, C15825, EN300-1830391 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Description | 3-Hydroxyphenylpyruvic acid is a keto acid intermediate derived from m-Tyrosine. m-Tyrosine has the ability to cross the blood-brain barrier and is decarboxylated to m-tyramine which stimulates dopamine receptors. [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 212.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3-hydroxyphenyl)-2-oxopropanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C9H8O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNYWALDMLUDDTA-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -3.849 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 0.962 |
| Synonyms | 3-HPPA, 3-Hydroxyphenylpyruvate, m-Hydroxyphenylpyruvate, m-Hydroxyphenylpyruvic acid |
| Compound Name | 3-(3-Hydroxyphenyl)-2-oxopropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 180.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 180.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5604242615384614 |
| Inchi | InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) |
| Smiles | C1=CC(=CC(=C1)O)CC(=O)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Typha Angustata (Plant) Rel Props:Source_db:cmaup_ingredients