Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67435
Common Name:	Candesartan cilexetil
Systematic Name:	1-(cyclohexoxycarbonyloxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
RefMet Name:	Candesartan cilexetil
Synonyms:	Atacand; Parapres; Kenzen; TCV-116 [PubChem Synonyms]
Exact Mass:	610.2540 (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:	C33H34N6O6
InChIKey:	GHOSNRCGJFBJIB-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Biphenyls and derivatives [C0000041]
ClassyFire direct parent:	Biphenyls and derivatives [C0000041]
Massbank MS spectra:	View MS spectra
SMILES:	CCOc1nc2cccc(c2n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)OC(C)OC(=O)OC1CCCCC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2540
CHEBI ID:	3348
HMDB ID:	HMDB0249581
KEGG ID:	C07709
EPA CompTox DB:	DTXCID50239
Plant Metabolite Hub(Pmhub):	MS000003485

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