Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37927
Common Name:	Famotidine
Systematic Name:	3-{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanyl}-N-sulfamoylpropanimidamide
RefMet Name:	Famotidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	337.0449 (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:	C8H15N7O2S3
InChIKey:	XUFQPHANEAPEMJ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Azoles
ClassyFire subclass:	Thiazoles
ClassyFire direct parent:	2,4-disubstituted thiazoles
Massbank MS spectra:	View MS spectra
SMILES:	C(CSCc1csc(n1)N=C(N)N)/C(=N/S(=O)(=O)N)/N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3325
CHEBI ID:	4975
HMDB ID:	HMDB0001919
Chemspider ID:	3208
METLIN ID:	2652
EPA CompTox DB:	DTXCID803039
Plant Metabolite Hub(Pmhub):	MS000001561

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.