Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49718
Common Name:	Trimethylselenonium
Systematic Name:	trimethylselanium
RefMet Name:	Trimethylselenonium
Synonyms:	[PubChem Synonyms]
Exact Mass:	124.9869 (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:	C3H9Se
InChIKey:	BWJVPBNHAHLFAZ-UHFFFAOYSA-N
ClassyFire superclass:	Organometallic compounds
ClassyFire class:	Organometalloid compounds
ClassyFire subclass:	Organoselenium compounds
ClassyFire direct parent:	Selenoethers
SMILES:	C[Se+](C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	91580
CHEBI ID:	77058
HMDB ID:	HMDB0042052
KEGG ID:	C18872
Chemspider ID:	82691
EPA CompTox DB:	DTXCID50103090
Plant Metabolite Hub(Pmhub):	MS000026777

Calculated physicochemical properties (?):

Heavy Atoms:	4
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	84.59 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	1.37
Molar Refractivity:	23.35
Fraction sp3 Carbons:	1.00
sp3 Carbons:	3

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.