2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
PubChem CID: 11683160
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL21315818 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | KFCMFABBVSIHTB-ZZXKWVIFSA-N |
| Fcsp3 | 0.15 |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 30.0 |
| Compound Name | 2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid |
| Description | A polyphenol metabolite detected in biological fluids [PhenolExplorer] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.09 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 418.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -3.2886948000000005 |
| Inchi | InChI=1S/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/b6-3+ |
| Smiles | C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)CC(=O)O)O)O |
| Xlogp | 1.8 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C20H18O10 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients