Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43509
Common Name:	Saprisartan
Systematic Name:	1-({3-bromo-2-[2-(trifluoromethane)sulfonamidophenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-ethyl-1H-imidazole-5-carboxamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	610.0497 (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:	C25H22BrF3N4O4S
InChIKey:	DUEWVPTZCSAMNB-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	2-arylbenzofuran flavonoids
ClassyFire subclass:	2-arylbenzofuran flavonoids
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CCc1nc(C2CC2)c(C(=O)N)n1Cc1ccc2c(c1)c(c(c1ccccc1NS(=O)(=O)C(F)(F)F)o2)Br
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	60921
CHEBI ID:	198341
HMDB ID:	HMDB0015437
Chemspider ID:	54892
EPA CompTox DB:	DTXCID4085913

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.