Molecule

Sinapine

AlkaPlorer ID: AK313575

Synonym: 2-[[3-(4-Hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl]oxy]-N,N,N- trimethylethanaminium(1+), Choline 4-hydroxy-3,5-dimethoxycinnamate

IUPAC Name: 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium

SMILES: COC1=CC(C=CC(=O)OCC[N+](C)(C)C)=CC(OC)=C1O

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

PubChem CID: 89287

CAS: 18696-26-9

LOTUS: LTS0049545

SuperNatural Ⅲ: SN0135714

NPASS: NPC136281

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Urtica dioica	Urtica	Urticaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pterocarpus santalinus	Pterocarpus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Sinapis alba	Sinapis	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Capparis spinosa	Capparis	Capparaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Brassica juncea	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Citrus limonia	Citrus	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Asarum europaeum	Asarum	Asaraceae	Piperales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Raphanus sativus	Raphanus	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cynanchum thesioides	Cynanchum	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Allium cepa	Allium	Amaryllidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Erica australis	Erica	Ericaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Brassica oleracea	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Brassica nigra	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Brassica napus	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 310.37

TPSA？: 64.99000000000001

MolLogP？: 1.672

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 1

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

AKRT ID	Reaction	Reaction Link ID
AKRT011449	COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(OC)c1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O>>COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	MNXR173326
AKRT011450	COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(OC)c1O.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O>>COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	MNXR173327
AKRT011451	COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(OC)c1O>>COc1cc(/C=C/C(=O)O)cc(OC)c1O	SINAPINE-ESTERASE-RXN
AKRT011452	COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(OC)c1O>>COc1cc(/C=C/C(=O)O)cc(OC)c1O.C[N+](C)(C)CCO	None
AKRT011453	COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(OC)c1O>>C[N+](C)(C)CCO	SINAPINE-ESTERASE-RXN
AKRT011460	COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O.C[N+](C)(C)CCO>>COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(OC)c1O	2.3.1.91-RXN
AKRT011467	COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O.C[N+](C)(C)CCO>>COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(OC)c1O	enzymemap_32475