Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43342
Common Name:	Trimethaphan
Systematic Name:	3,5-dibenzyl-4-oxo-8$l^{4}-thia-3,5-diazatricyclo[6.3.0.0^{2,6}]undecan-8-ylium
RefMet Name:	Trimethaphan
Synonyms:	[PubChem Synonyms]
Exact Mass:	365.1688 (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:	C22H25N2OS
InChIKey:	CHQOEHPMXSHGCL-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Thienoimidazolidines [C0001446]
ClassyFire subclass:	Thienoimidazolidines [C0001446]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	c1ccc(cc1)CN1C2C[S+]3CCCC3C2N(Cc2ccccc2)C1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	23576
CHEBI ID:	9728
HMDB ID:	HMDB0015248
KEGG ID:	C07174
Chemspider ID:	22044
EPA CompTox DB:	DTXCID6023787
Plant Metabolite Hub(Pmhub):	MS000019472

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	5
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	337.70 Å3 molecule-1
Toplogical Polar Sufrace Area:	23.55 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	5.08
Molar Refractivity:	109.58
Fraction sp3 Carbons:	0.41
sp3 Carbons:	9

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