(2R,3R)-2-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxybutanedioic acid
PubChem CID: 9857913
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| Compound Synonyms | SCHEMBL826444, CHEMBL499757, BDBM50414249, (2R,3R)-2-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxybutanedioic acid |
|---|---|
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Description | Isolated from leaves of chicory (Cichorium intybus). Monocaffeoyl(-)-tartaric acid is found in green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C13H12O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWGKAHCIOQPKFW-DUXPYHPUSA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -1.093 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.307 |
| Synonyms | Monocaffeoyl(-)-tartaric acid |
| Compound Name | (2R,3R)-2-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxybutanedioic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.048 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 312.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.553444181818182 |
| Inchi | InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+ |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)OC(C(C(=O)O)O)C(=O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Monarda Didyma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Salvia Splendens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all