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
ClassyFire class:	Alkyl halides
ClassyFire subclass:	Alkyl fluorides
ClassyFire direct parent:	Perfluoroalkyl carboxylic acid and derivatives
Massbank 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)

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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

Calculated physicochemical properties:

No data available

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.