Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41141
Common Name:	5-HPETE
Systematic Name:	5-hydroperoxyeicosa-6E,8Z,1Z1,14Z-tetraenoic acid
RefMet Name:	5SHETE
Synonyms:	(6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid [PubChem Synonyms]
Exact Mass:	336.2301 (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:	C20H32O4
InChIKey:	JNUUNUQHXIOFDA-XTDASVJISA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Hydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCC/C=CC/C=CC/C=CC=CC(CCCC(=O)O)OO
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:	5283171
LIPID MAPS ID:	LMFA03060108
CHEBI ID:	91268
HMDB ID:	HMDB0011135
KEGG ID:	C05356
Chemspider ID:	4446295
MetaCyc ID:	6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6
Plant Metabolite Hub(Pmhub):	MS000014703

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	15
van der Waals Molecular volume:	376.52 Å3 molecule-1
Toplogical Polar Sufrace Area:	66.76 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	6.14
Molar Refractivity:	99.30
Fraction sp3 Carbons:	0.55
sp3 Carbons:	11

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