Basic Description

Synonyms	Sinapine \| 18696-26-9 \| O-sinapoylcholine \| Sinapoylcholine \| sinapin \| Sinapine cation \| trans-Sinapine \| Sinapine ion \| Sinapine [MI] \| trans-Sinapoylcholine \| 4-Hydroxy-3,5-dimethoxycinnamate choline \| 09211A0HHL \| Ethanaminium, 2-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-p
Specifications & Purity	10mM in DMSO
Storage Temp	Store at -80°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Cinnamic acids and derivatives
    - Subclass Hydroxycinnamic acids and derivatives

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Cinnamic acids and derivatives
Subclass	Hydroxycinnamic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Coumaric acids and derivatives
Alternative Parents	Cinnamic acid esters Methoxyphenols Dimethoxybenzenes Acyl cholines Styrenes Phenoxy compounds Anisoles Alkyl aryl ethers Fatty acid esters Tetraalkylammonium salts Enoate esters Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Amines Organic salts Organic cations
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Coumaric acid or derivatives - Cinnamic acid ester - Methoxyphenol - Dimethoxybenzene - M-dimethoxybenzene - Acyl choline - Anisole - Methoxybenzene - Phenol ether - Styrene - Phenoxy compound - Fatty acid ester - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Enoate ester - Quaternary ammonium salt - Alpha,beta-unsaturated carboxylic ester - Tetraalkylammonium salt - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxide - Organic salt - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic cation - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These 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.
External Descriptors	a small molecule
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium
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
InChIKey	HUJXHFRXWWGYQH-UHFFFAOYSA-O
Smiles	C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC
Isomeric SMILES	C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC
PubChem CID	5280385
Molecular Weight	310.37

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Sensitivity	light sensitive；Moisture sensitive
Molecular Weight	310.360 g/mol
XLogP3	1.800
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	310.165 Da
Monoisotopic Mass	310.165 Da
Topological Polar Surface Area	65.000 Å²
Heavy Atom Count	22
Formal Charge	1
Complexity	363.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1

Citations of This Product

How to Cite Aladdin Scientific Products?

1. Lili Cao, Pengpeng Jia, Haotian Liu, Shengmei Kang, Shaotong Jiang, Min Pang. (2023) Effects of High-Canolol Phenolic Extracts on Fragrant Rapeseed Oil Quality and Flavor Compounds during Frying. Foods, 12 (4): (827).

Solution Calculators

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Sinapine - 10mM in DMSO, high purity , CAS No.18696-26-9(DMSO)