3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
PubChem CID: 162878106
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| Topological Polar Surface Area | 154.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | MOKUYUICRPXHER-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | 3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate |
| Description | Feruloylquinic acid is also known as feruloylquinate. Feruloylquinic acid is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Feruloylquinic acid can be found in barley and corn, which makes feruloylquinic acid a potential biomarker for the consumption of these food products. |
| Exact Mass | 368.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.111 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 368.3 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-16(23)17(24)7-11(19)15(22)12(20)8-17/h2-6,11-12,15,18-20,22,24H,7-8H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)C=CC(=O)OC(=O)C2(CC(C(C(C2)O)O)O)O)O |
| Xlogp | -0.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C17H20O9 |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all