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Record Information
Version	2.0
Creation Date	2015-09-08 17:49:12 -0600
Update Date	2015-09-08 17:49:12 -0600
Secondary Accession Numbers	ECMDB24087
Identification
Name:	12(S)-HPETE
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xb4d90684> Close
Synonyms:	Value Source (5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyeicosa-5,8,10,14-tetraenoate ChEBI (5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoate ChEBI (5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoic acid ChEBI 12-HpETE ChEBI 12-Hydroperoxyeicosatetraenoate ChEBI 12-Hydroperoxyeicosatetraenoic acid ChEBI 12-Hydroperoxyicosatetraenoate ChEBI 12-Hydroperoxyicosatetraenoic acid ChEBI 12-Oohete ChEBI Arachidonic acid omega-9 hydroperoxide ChEBI Omega-9 hpaa ChEBI Omega-9-hydroperoxyarachidonic acid ChEBI (5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyeicosa-5,8,10,14-tetraenoic acid Generator Arachidonate omega-9 hydroperoxide Generator Omega-9-hydroperoxyarachidonate Generator (5Z,8Z,10E,12S,14Z)-12-Hydroperoxyicosa-5,8,10,14-tetraenoic acid HMDB (5Z,8Z,10E,12S,14Z)-12-Hydroperoxyicosa-5,8,10,14-tetraenoate HMDB 12-HPETE, (S-(e,e,e))-isomer HMDB 12-L-Hydroperoxy-5,8,10,14-eicosatetraenoic acid HMDB 12-Hydroperoxy-5,8,10,14-icosatetraenoic acid HMDB 12-HPETE, (e,Z,Z,Z)-isomer HMDB 12-HPETE, (S-(e,Z,Z,Z))-isomer HMDB
Chemical Formula:	C20H32O4
Weight:	Average: 336.4657 Monoisotopic: 336.230059512
InChI Key:	ZIOZYRSDNLNNNJ-LQWMCKPYSA-N
InChI:	InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
CAS number:	Not Available
IUPAC Name:	(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid
Traditional IUPAC Name:	12-HpETE
SMILES:	CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC(O)=O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as hydroperoxyeicosatetraenoic acids. These are eicosanoic acids with an attached hydroperoxyl group and four CC double bonds.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Fatty Acyls
Sub Class	Eicosanoids
Direct Parent	Hydroperoxyeicosatetraenoic acids
Alternative Parents	Long-chain fatty acids Hydroperoxy fatty acids Unsaturated fatty acids Allylic hydroperoxides Peroxols Monocarboxylic acids and derivatives Carboxylic acids Alkyl hydroperoxides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Substituents	Hydroperoxyeicosatetraenoic acid Long-chain fatty acid Hydroperoxy fatty acid Fatty acid Unsaturated fatty acid Allylic hydroperoxide Hydroperoxide Carboxylic acid derivative Alkyl hydroperoxide Carboxylic acid Peroxol Monocarboxylic acid or derivatives Carbonyl group Organooxygen compound Hydrocarbon derivative Organic oxide Organic oxygen compound Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	HPETE (CHEBI:15626 ) Hydroperoxy fatty acids (C05965 ) Hydroxy/hydroperoxyeicosatetraenoic acids (LMFA03060013 )
Physical Properties
State:	Not Available
Charge:	-1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.0017 g/L ALOGPS logP 5.9 ALOGPS logP 5.81 ChemAxon logS -5.3 ALOGPS pKa (Strongest Acidic) 4.89 ChemAxon pKa (Strongest Basic) -4.2 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 66.76 Ų ChemAxon Rotatable Bond Count 15 ChemAxon Refractivity 102.82 m³·mol⁻¹ ChemAxon Polarizability 39.12 ų ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Membrane
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-0nml-8491000000-0127633b6ae0909f1672 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive splash10-05dr-9334000000-7ccf269dc3d82ad47d27 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-014i-0119000000-663dc7dd460df95c9d6d View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-00pl-5975000000-e3fe517c22245902e6d2 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-052f-9640000000-1c2eba4af6221c6ee488 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-000i-0129000000-9b31acab4f79d4ab744c View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-014r-1659000000-5db483e2b6ae8fccb37e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a4i-9740000000-a88fa00904c08bd3dbfe View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0f79-0249000000-702a285b6044fb920d29 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0f79-7977000000-3cd8fc7d5c58fa9ef000 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-066u-9420000000-b47740fabc6ca56ad6c0 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-000i-0009000000-7847d679fdeeabe38573 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0udr-0329000000-d4296bbebfcef533338a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-056u-3690000000-c9e5a737326ebfdd3bf0 View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 15626 HMDB ID HMDB0004243 Pubchem Compound ID 5280892 Kegg ID C05965 ChemSpider ID 4444415 Wikipedia ID Not Available BioCyc ID Not Available