3,4-Dihydroxyphenyllactic acid methyl ester
PubChem CID: 10584634
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| Compound Synonyms | 3,4-Dihydroxyphenyllactic acid methyl ester, methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate, SCHEMBL17963713, CHEBI:174081, DTXSID501341713, EN300-1829423, methyl 2-hydroxy-3-(3,4-dihydroxyphenyl)propanoate, 906738-33-8 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Description | A polyphenol metabolite detected in biological fluids [PhenolExplorer] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 218.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C10H12O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NMAOZVAEJYOPOF-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.048 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.239 |
| Compound Name | 3,4-Dihydroxyphenyllactic acid methyl ester |
| Prediction Hob Swissadme | 1.0 |
| 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 | -1.2191462 |
| Inchi | InChI=1S/C10H12O5/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,5H2,1H3 |
| Smiles | COC(=O)C(CC1=CC(=C(C=C1)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glechoma Grandis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glechoma Longituba (Plant) Rel Props:Source_db:cmaup_ingredients