Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87190
Common Name:	Perfluoroheptanoic acid
Systematic Name:	2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid
RefMet Name:	Perfluoroheptanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	363.9769 (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:	C7HF13O2
InChIKey:	ZWBAMYVPMDSJGQ-UHFFFAOYSA-N
ClassyFire superclass:	Organohalogen compounds [C0000267]
ClassyFire class:	Alkyl halides [C0002867]
ClassyFire subclass:	Alkyl fluorides [C0001027]
ClassyFire direct parent:	Perfluoroalkyl carboxylic acid and derivatives [C0003962]
MoNA MS spectra:	View MS spectra
SMILES:	C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	67818
CHEBI ID:	35547
HMDB ID:	HMDB0256322
Chemspider ID:	14351827
EPA CompTox DB:	DTXCID9017303
Plant Metabolite Hub(Pmhub):	MS000001135

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