(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylaminyl
PubChem CID: 89287
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| Compound Synonyms | SCHEMBL424527, (2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylaminyl |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Description | Sugar phosphate, also known as sinapoylcholine or sinapine, belongs to coumaric acids and derivatives class of compounds. Those are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Sugar phosphate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Sugar phosphate can be found in a number of food items such as common sage, tea leaf willow, broccoli, and sweet bay, which makes sugar phosphate a potential biomarker for the consumption of these food products. Sugar phosphate exists in all living organisms, ranging from bacteria to humans. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium |
| Nih Violation | False |
| Class | Cinnamic acids and derivatives |
| Xlogp | 1.8 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C16H24NO5+ |
| Inchi Key | HUJXHFRXWWGYQH-UHFFFAOYSA-O |
| Rotatable Bond Count | 8.0 |
| Synonyms | 2-(4-Hydroxy-3,5-dimethoxycinnamoyloxy)-N,N,N-trimethylethanaminium, O-Sinapoylcholine, Sinapoylcholine, 2-[[3-(4-Hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl]oxy]-N,N,N- trimethylethanaminium, 9ci, 4-Hydroxy-3,5-dimethoxycinnamate choline, Choline 4-hydroxy-3,5-dimethoxycinnamate, 8ci, Sinapine bisulfate, Sinapine bisulphate, Sugar phosphoric acid, trans-Sinapine, trans-Sinapoylcholine |
| Compound Name | (2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylaminyl |
| Kingdom | Organic compounds |
| Exact Mass | 310.165 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 310.165 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 310.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Inchi | InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 |
| Smiles | C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Coumaric acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lepidium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all