Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42993
Common Name:	Losartan
Systematic Name:	[2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl]methanol
RefMet Name:	Losartan
Synonyms:	[PubChem Synonyms]
Exact Mass:	422.1622 (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:	C22H23ClN6O
InChIKey:	PSIFNNKUMBGKDQ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Biphenyls and derivatives
ClassyFire direct parent:	Biphenyls and derivatives
Massbank MS spectra:	View MS spectra
SMILES:	CCCCc1nc(c(CO)n1Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3961
CHEBI ID:	6541
HMDB ID:	HMDB0014816
KEGG ID:	C07072
Chemspider ID:	3824
EPA CompTox DB:	DTXCID103227
Plant Metabolite Hub(Pmhub):	MS000002683

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	4
Aromatic Rings:	4
Rotatable Bonds:	8
van der Waals Molecular volume:	359.72 Å3 molecule-1
Toplogical Polar Sufrace Area:	92.51 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	6
logP:	4.11
Molar Refractivity:	115.86
Fraction sp3 Carbons:	0.27
sp3 Carbons:	6

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.