Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55851
Common Name:	Heptadecafluorononanoic acid
Systematic Name:	heptadecafluorononanoic acid
RefMet Name:	Perfluorononanoic acid
Synonyms:	2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid; Heptadecafluornonansaeure; Heptadekafluornonansaeure; PFNA; Perfluornonansaeure; perfluoro-n-nonanoic acid; perfluorononan-1-oic acid; perfluorononanoic acid [PubChem Synonyms]
Exact Mass:	463.9705 (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:	C9HF17O2
InChIKey:	UZUFPBIDKMEQEQ-UHFFFAOYSA-N
ClassyFire superclass:	Organohalogen compounds [C0000267]
ClassyFire class:	Alkyl halides [C0002867]
ClassyFire subclass:	Alkyl fluorides [C0001027]
ClassyFire direct parent:	Perfluorooctanoic acid and derivatives [C0003958]
Massbank MS spectra:	View MS spectra
SMILES:	C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)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:	67821
CHEBI ID:	38397
HMDB ID:	HMDB0061739
Plant Metabolite Hub(Pmhub):	MS000007235

Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	8
van der Waals Molecular volume:	282.39 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	7.37
Molar Refractivity:	52.42
Fraction sp3 Carbons:	0.89
sp3 Carbons:	8

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