Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67683
Common Name:	Candicine
Systematic Name:	2-(4-hydroxyphenyl)ethyl-trimethyl-ammonium
RefMet Name:	Candicine
Synonyms:	Candicin; AMMONIUM, (p-HYDROXYPHENETHYL)TRIMETHYL-; BRN 4133224; 4-Hydroxy-N,N,N-trimethylbenzeneethanaminium [PubChem Synonyms]
Exact Mass:	180.1388 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C11H18NO
InChIKey:	PTOJXIKSKSASRB-UHFFFAOYSA-O
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenethylamines [C0000186]
ClassyFire direct parent:	Phenethylamines [C0000186]
SMILES:	C[N+](C)(C)CCc1ccc(cc1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	23135
HMDB ID:	HMDB0303388
KEGG ID:	C10575
Plant Metabolite Hub(Pmhub):	MS000021740

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", 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, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y