Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38540
Common Name:	8-Isoprostane
Systematic Name:	(1R,2S)-1-heptyl-2-octylcyclopentane
RefMet Name:	8-Isoprostane
Synonyms:	[PubChem Synonyms]
Exact Mass:	280.3130 (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:	C20H40
InChIKey:	UKVVPDHLUHAJNZ-UXHICEINSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Eicosanoids
LIPID MAPS subclass:	Isoprostanes
SMILES:	CCCCCCCC[C@H]1CCC[C@H]1CCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	107873
CHEBI ID:	33023
HMDB ID:	HMDB0004659
KEGG ID:	C13809
Chemspider ID:	97008
METLIN ID:	7067
EPA CompTox DB:	DTXCID30217068

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	13
van der Waals Molecular volume:	342.20 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	7.51
Molar Refractivity:	92.20
Fraction sp3 Carbons:	1.00
sp3 Carbons:	20

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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