2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone
PubChem CID: 15765124
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| Compound Synonyms | C-Veratroylglycol, 168293-10-5, 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone, 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one, 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone, 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one, CHEMBL590536, SCHEMBL4545347, CHEBI:174080, DTXSID901316405, HY-N3653, AKOS032962414, FV42584, DA-62548, FS-10471, 2,3,4'-Trihydroxy-3'-methoxypropiophenone, CS-0024000, 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-propan-1-one, 2,3-dihydroxyl-1-(4-hydroxy-3-methoxyphenyl)-propan-1-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Description | Constituent of Riesling wine. 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone is found in alcoholic beverages. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 218.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42713, O75762 |
| Iupac Name | 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Xlogp | -0.8 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Molecular Formula | C10H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UTXNRISXYKZJTH-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.471 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.054 |
| Synonyms | 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone, 2,3,4'-Trihydroxy-3'-methoxypropiophenone, C-Veratroylglycol |
| Substituent Name | Methoxyphenol, Acetophenone, Methoxybenzene, Aryl alkyl ketone, Aryl ketone, Phenol ether, Benzoyl, Anisole, Alkyl aryl ether, Monosaccharide, Beta-hydroxy ketone, Acyloin, Alpha-hydroxy ketone, Secondary alcohol, Ketone, 1,2-diol, Ether, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic homomonocyclic compound |
| Compound Name | 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 212.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 212.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6899461999999998 |
| Inchi | InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)C(=O)C(CO)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anastatica Hierochuntica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all