Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206753
Common Name:	Citalopram propionic acid
Systematic Name:	3-[5-cyano-1-(4-fluorophenyl)-3H-isobenzofuran-1-yl]propanoic acid
Synonyms:	Citalopram propionate [PubChem Synonyms]
Exact Mass:	311.0958 (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:	C18H14FNO3
InChIKey:	JSYNRZJODZWUKX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Isocoumarans
ClassyFire direct parent:	Isocoumarans
SMILES:	c1cc2c(cc1C#N)COC2(CCC(=O)O)c1ccc(cc1)F
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10403174
CHEBI ID:	80605
HMDB ID:	HMDB0060463
KEGG ID:	C16610
Chemspider ID:	8578612

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