3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid
PubChem CID: 439435
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| Compound Synonyms | 23028-17-3, 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid, 3,4-Dihydroxyphenyllactic acid, (Rac)-Salvianic acid A, 3-(3,4-dihydroxyphenyl)lactic acid, Benzenepropanoic acid, alpha,3,4-trihydroxy-, NA8H56YM3K, CHEBI:17807, 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanoic acid, Sodium Danshensu, a-Hydroxyhydrocaffeic acid, UNII-NA8H56YM3K, Dan shen suan A, Salvianic acid A, DL-b-(3,4-Dihydroxyphenyl)lactic acid, Benzenepropanoic acid, a,3,4-trihydroxy-, alpha-Hydroxyhydrocaffeate, alpha-Hydroxyhydrocaffeic acid, SCHEMBL829784, (+/-)-DAN SHEN SU, CHEMBL3392011, DANSHENSU, (+/-)-, DTXSID10865081, AKOS032948319, .ALPHA.-HYDROXYDIHYDROCAFFEIC ACID, DL-beta-(3,4-Dihydroxyphenyl)lactic acid, HY-113145, CS-0062272, 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanoate, C01207, G90227, EN300-1855882, BRD-A93699261-236-02-6, BRD-A93699261-236-03-4, Q27102635, beta-(3,4-dihydroxylphenyl)-alpha-hydroxylpropionic acid, 3-(3,4-DIHYDROXYPHENYL)LACTIC ACID DL-.BETA.-(3,4-DIHYDROXYPHENYL)LACTIC ACID |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 14.0 |
| Description | 3-(3,4-Dihydroxyphenyl)lactic acid is a natural catecholamine metabolite present in normal newborns' plasma (PMID 1391254) and in normal urine (PMID 7460271) [HMDB]. 3-(3,4-Dihydroxyphenyl)lactic acid is found in rosemary. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00204, P22309, P0DMM9, n.a., P0DTD1 |
| Iupac Name | 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid |
| Prediction Hob | 1.0 |
| Class | Phenylpropanoic acids |
| Xlogp | -0.2 |
| Superclass | Phenylpropanoids and polyketides |
| Molecular Formula | C9H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAFLSMZLRSPALU-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -0.374 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | -0.557 |
| Synonyms | 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanoate, 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanoic acid, 3-(3,4-dihydroxyphenyl)lactate, 3-(3,4-dihydroxyphenyl)lactic acid, a-Hydroxyhydrocaffeic acid, alpha-Hydroxyhydrocaffeate, alpha-Hydroxyhydrocaffeic acid, Danshensu, DL-b-(3,4-Dihydroxyphenyl)lactic acid, DL-beta-(3,4-Dihydroxyphenyl)lactic acid, 3-(3,4-Dihydroxyphenyl)lactate, 3,4-Dihydroxyphenyllactic acid, 3,4-Dihydroxyphenyllactate, (3,4-Dihydroxyphenyl)lactic acid, 3,4-Dihydroxyphenyllactic acid, monosodium salt, (R)-isomer, 3,4-Dihydroxyphenyllactic acid, (+-)-isomer, 3,4-Dihydroxyphenyllactic acid, (R)-isomer, 3,4-Dihydroxyphenyllactic acid, monosodium salt, (+-)-isomer, Salvianic acid a sodium, 3,4-Dihydroxyphenyllactic acid, monosodium salt, 2-Hydroxy-3-(3',4'-dihydroxyphenyl)propanoic acid |
| Substituent Name | 3-phenylpropanoic-acid, 1,2-diphenol, Phenol, Benzenoid, Hydroxy acid, Monocyclic benzene moiety, Alpha-hydroxy acid, Secondary alcohol, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aromatic homomonocyclic compound |
| Compound Name | 3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 198.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -1.0618216571428571 |
| Inchi | InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14) |
| Smiles | C1=CC(=C(C=C1CC(C(=O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Phenylpropanoic acids |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Prunella Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all