Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43042
Common Name:	Pentamidine
Systematic Name:	4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide
RefMet Name:	Pentamidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	340.1899 (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:	C19H24N4O2
InChIKey:	XDRYMKDFEDOLFX-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol ethers [C0002341]
ClassyFire subclass:	Phenol ethers [C0002341]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	C(CCOc1ccc(cc1)C(=N)N)CCOc1ccc(cc1)C(=N)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4735
CHEBI ID:	45081
HMDB ID:	HMDB0014876
KEGG ID:	C07420
Chemspider ID:	4573
EPA CompTox DB:	DTXCID403431
Plant Metabolite Hub(Pmhub):	MS000002274

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	10
van der Waals Molecular volume:	331.20 Å3 molecule-1
Toplogical Polar Sufrace Area:	118.20 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	2
logP:	3.45
Molar Refractivity:	100.74
Fraction sp3 Carbons:	0.26
sp3 Carbons:	5

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