3-(3,4-Dihydroxyphenyl)lactate
PubChem CID: 21677748
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| Compound Synonyms | 3-(3,4-Dihydroxyphenyl)lactate, Sodium Danshensu, 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate, CHEBI:58279, 3-(3,4-dihydroxyphenyl)lactate anion, 3-(3,4-dihydroxyphenyl)lactate(1-), 3-(3,4-dihydroxyphenyl)-2-hydroxy-propanoic acid, NCGC00346605-01, NCGC00346605-06, Q27125666 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | PAFLSMZLRSPALU-UHFFFAOYSA-M |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Compound Name | 3-(3,4-Dihydroxyphenyl)lactate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 197.045 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 197.045 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 200.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 197.16 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.049272057142857 |
| 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)/p-1 |
| Smiles | C1=CC(=C(C=C1CC(C(=O)[O-])O)O)O |
| Xlogp | 0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C9H9O5- |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients