Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	129379
Common Name:	Carboxymethyl-Trimethyl-Arsonium
Systematic Name:	2-trimethylarsoniumylacetate
Synonyms:	[PubChem Synonyms]
Exact Mass:	177.9975 (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:	C5H11AsO2
InChIKey:	SPTHHTGLGVZZRH-UHFFFAOYSA-N
ClassyFire superclass:	Organometallic compounds [C0000462]
ClassyFire class:	Organometalloid compounds [C0001370]
ClassyFire subclass:	Organoarsenic compounds [C0000405]
ClassyFire direct parent:	Tetraorganoarsonium salts [C0004238]
SMILES:	C[As+](C)(C)CC(=O)[O-]
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	47364
HMDB ID:	HMDB0033206
CHEMBL ID:	CHEMBL2448348
Marine Natural Products DB:	CMNPD1741
Plant Metabolite Hub(Pmhub):	MS000027090

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