3,4-Diferuloylquinic acid
PubChem CID: 102036608
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| Compound Synonyms | 3,4-Diferuloylquinic acid, CHEMBL4210458, 3,4-Diferuloylquinate, DTXSID701341826, BDBM50455378, 900249-77-6 |
|---|---|
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Description | 3,4-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. 3,4-diferuloylquinic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3,4-diferuloylquinic acid can be found in carrot, which makes 3,4-diferuloylquinic acid a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Is Pains | False |
| Molecular Formula | C27H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCIDSNIXNCYSPH-HPMQQOSDSA-N |
| Fcsp3 | 0.2962962962962963 |
| Rotatable Bond Count | 11.0 |
| Compound Name | 3,4-Diferuloylquinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.158 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 544.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 544.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.09104810769231 |
| Inchi | InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(35,26(33)34)13-19(30)25(22)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,35H,13-14H2,1-2H3,(H,33,34)/b9-5+,10-6+/t19-,22-,25+,27-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)(C(=O)O)O)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients