3,5-Diferuloylquinic acid
PubChem CID: 101552189
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| Compound Synonyms | 3,5-Diferuloylquinic acid, DTXSID401341827 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | MOMSOBSYYRIFOP-MTGINRALSA-N |
| Fcsp3 | 0.2962962962962963 |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 39.0 |
| Compound Name | 3,5-Diferuloylquinic acid |
| Description | 3,5-diferuloylquinic acid 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. 3,5-diferuloylquinic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3,5-diferuloylquinic acid can be found in carrot, which makes 3,5-diferuloylquinic acid a potential biomarker for the consumption of this food product. |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.158 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 854.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 544.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5R)-1,4-dihydroxy-3,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 0.0 |
| Esol | -4.091048107692309 |
| Inchi | InChI=1S/C27H28O12/c1-36-19-11-15(3-7-17(19)28)5-9-23(30)38-21-13-27(35,26(33)34)14-22(25(21)32)39-24(31)10-6-16-4-8-18(29)20(12-16)37-2/h3-12,21-22,25,28-29,32,35H,13-14H2,1-2H3,(H,33,34)/b9-5+,10-6+/t21-,22-,25?,27?/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2C([C@@H](CC(C2)(O)C(=O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)O |
| Xlogp | 2.2 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C27H28O12 |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients