MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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O-sinapoylcholine

	Properties	Image
MNX_ID	MNXM2431
reference	chebi:16353
formula	C₁₆H₂₄NO₅
global charge	1
mol weight	310.37
InChIKey	HUJXHFRXWWGYQH-UHFFFAOYSA-O
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	COC1=CC(/C=C/C(=O)OCC[N+](C)(C)C)=CC(OC)=C1O

MNX internals

InChI (mnx)	InChI=1/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
SMILES (mnx)	[CH3:1][N+:17]([CH3:2])([CH3:3])[CH2:8][CH2:9][O:22][C:15]([CH:7]=[CH:6][C:12]1=[CH:10][C:13]([O:20][CH3:4])=[C:16]([O-:19])[C:14]([O:21][CH3:5])=[CH:11]1)=[O:18]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	8
in models (compartimentalized)	2

Similar chemical compounds in external resources
Identifier	Description
CHEBI:16353 chebi:16353 HUJXHFRXWWGYQH-UHFFFAOYSA-O	O-sinapoylcholine 2-(4-hydroxy-3,5-dimethoxycinnamoyloxy)-N,N,N-trimethylethanaminium 2-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-N,N,N-trimethylethanaminium Sinapine Sinapoylcholine sinapine
metacyc.compound:O-SINAPOYLCHOLINE metacycM:O-SINAPOYLCHOLINE HUJXHFRXWWGYQH-UHFFFAOYSA-O	O-sinapoylcholine sinapine sinapoylcholine
hmdb:HMDB0029379 HUJXHFRXWWGYQH-UHFFFAOYSA-O	Sinapine (2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium 2-(4-Hydroxy-3,5-dimethoxycinnamoyloxy)-N,N,N-trimethylethanaminium 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 O-Sinapoylcholine Sinapine bisulfate Sinapine bisulphate Sinapoylcholine Sugar phosphoric acid sinapine trans-Sinapine trans-Sinapoylcholine
seed.compound:cpd00690 seedM:cpd00690 HUJXHFRXWWGYQH-UHFFFAOYSA-O	Sinapine O-sinapoylcholine Sinapoylcholine sinapine sinapoylcholine
kegg.compound:C00933 keggC:C00933 HUJXHFRXWWGYQH-UHFFFAOYSA-O	Sinapine Sinapoylcholine
sabiork.compound:5325 sabiorkM:5325 HUJXHFRXWWGYQH-UHFFFAOYSA-O	Sinapoylcholine Sinapine
hmdb:HMDB29379 chebi:15088 chebi:26682 chebi:26687 chebi:9156 keggC:M_C00933 seedM:M_cpd00690	secondary/obsolete/fantasy identifier