4-Feruloylquinic acid
PubChem CID: 10177048
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-Feruloylquinic acid, 2613-86-7, 4-O-feruloyl-D-quinic acid, 4-O-Feruloylquinic acid, 4-O-(E)-FeruloylquinicAcid, (3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid, 96646-16-1, (1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid, 4-O-(E)-Feruloylquinic Acid (~90%), O-Feruloylquinate, [1R-[1a,3a,4a(E),5ss]]-1,3,5-Trihydroxy-4-[[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]-Cyclohexanecarboxylic Acid, , CHEBI:18013, CHEBI:176888, CHEBI:189458, HY-N6598, AKOS040760225, NCGC00380877-01, DA-60352, MS-25895, PD166562, CS-0034325, NS00097304, E88717, Q27102761, (3r,5r)-1,3,5-trihydroxy-4-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid, NCGC00380877-01_C17H20O9_Cyclohexanecarboxylic acid, 1,3,5-trihydroxy-4-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1alpha,3alpha,4alpha,5beta)- |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Description | 4-feruloylquinic acid, also known as O-feruloylquinate, belongs to quinic acids and derivatives class of compounds. Those are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. 4-feruloylquinic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 4-feruloylquinic acid can be found in a number of food items such as european plum, peach (variety), jostaberry, and apricot, which makes 4-feruloylquinic acid a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C17H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTMFDSJJVNQXLT-XQCMRRNBSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -1.42 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.038 |
| Compound Name | 4-Feruloylquinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 368.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8354648307692316 |
| Inchi | InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15?,17?/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC2[C@@H](CC(C[C@H]2O)(C(=O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lophatherum Gracile (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients