methyl (E)-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
PubChem CID: 12311283
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| Compound Synonyms | CHEBI:172561, methyl (E)-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Description | Glycoside from seeds of Linum usitatissimum (flax). Methyl trans-p-coumarate 4-glucoside is found in many foods, some of which are tea, flaxseed, coffee and coffee products, and fats and oils. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | 0.4 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C16H20O8 |
| Inchi Key | KPYQJVYNSWDFQU-QPJJXVBHSA-N |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | Linocinnamarin, Methyl (E)-3-(4-Hydroxyphenyl)-2-propenoate O-b-D-glucopyranoside, Methyl (E)-p-coumaroate O-b-D-glucopyranoside, Methyl trans-p-coumarate 4-glucoside, Methyl trans-p-coumaroate 4-glucoside, Methyl trans-p-coumaroate O-b-D-glucoside, Methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid, Methyl trans-p-coumaric acid 4-glucoside |
| Compound Name | methyl (E)-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate |
| Kingdom | Organic compounds |
| Exact Mass | 340.116 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 340.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 340.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Inchi | InChI=1S/C16H20O8/c1-22-12(18)7-4-9-2-5-10(6-3-9)23-16-15(21)14(20)13(19)11(8-17)24-16/h2-7,11,13-17,19-21H,8H2,1H3/b7-4+ |
| Smiles | COC(=O)/C=C/C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Phenolic glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all