Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	129379
Common Name:	Carboxymethyl-Trimethyl-Arsonium
Systematic Name:	2-trimethylarsoniumylacetate
RefMet Name:	Arsenobetaine
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
ClassyFire class:	Organometalloid compounds
ClassyFire subclass:	Organoarsenic compounds
ClassyFire direct parent:	Tetraorganoarsonium salts
Massbank MS spectra:	View MS spectra
SMILES:	C[As+](C)(C)CC(=O)[O-]
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

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

Calculated physicochemical properties (?):

Heavy Atoms:	8
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	131.92 Å3 molecule-1
Toplogical Polar Sufrace Area:	40.13 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	0.07
Molar Refractivity:	33.85
Fraction sp3 Carbons:	0.8
sp3 Carbons:	4

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.