8(9)-EpETE
PubChem CID
16061086
Structure
Molecular Formula
Synonyms
- 8(9)-EpETE
- 8,9-epoxyicosatrienoic acid
- CHEBI:137193
- (+/-)-8(9)-epoxy-5Z,11Z,14Z,17Z-eicosatetraenoic acid
- ( inverted exclamation markA)8(9)-EpETE
Molecular Weight
318.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2007-05-16
- Modify:2025-01-11
Description
(5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoic acid is an EpETE obtained by formal epoxidation of the 8,9-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. It is functionally related to an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoate.
Chemical Structure Depiction
(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b4-3-,7-6-,12-9-,13-10-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
YKIOHMXLFWMWKD-JJUYGIQRSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC/C=C\C/C=C\C/C=C\CC1C(O1)C/C=C\CCCC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C20H30O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- 8(9)-EpETE
- 8,9-epoxyicosatrienoic acid
- CHEBI:137193
- (+/-)-8(9)-epoxy-5Z,11Z,14Z,17Z-eicosatetraenoic acid
- ( inverted exclamation markA)8(9)-EpETE
- (Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoic acid
- (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoic acid
- 8(9)-Epoxy-5Z,11Z,14Z,17Z-eicosatetraenoic acid
- 8,9-epoxy-(5Z,11Z,14Z,17Z)-eicosatetraenoic acid
- 8,9-epoxy-(5Z,11Z,14Z,17Z)-icosatetraenoic acid
- 851378-93-3
- (5Z)-7-{3-[(2Z,5Z,8Z)-undeca-2,5,8-trien-1-yl]oxiran-2-yl}hept-5-enoic acid
- (5Z)-7-(3-((2Z,5Z,8Z)-undeca-2,5,8-trien-1-yl)oxiran-2-yl)hept-5-enoic acid
- SCHEMBL654221
- (??)8(9)-EpETE
- LMFA03000001
- AKOS040755692
- HY-130309
- CS-0107090
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
318.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
318.21949481 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
318.21949481 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
49.8 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
432
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
Fatty Acyls [FA] -> Eicosanoids [FA03] -> Other Eicosanoids [FA0300]
NIST Number
1134623
Instrument Type
IT/ion trap
Collision Energy
0
Spectrum Type
MS2
Precursor Type
[M+H]+
Precursor m/z
319.2268
Total Peaks
106
m/z Top Peak
301.1
m/z 2nd Highest
283.1
m/z 3rd Highest
137
Thumbnail
NIST Number
1134671
Instrument Type
IT/ion trap
Collision Energy
0
Spectrum Type
MS2
Precursor Type
[M-H]-
Precursor m/z
317.2122
Total Peaks
88
m/z Top Peak
299.1
m/z 2nd Highest
255.2
m/z 3rd Highest
273.2
Thumbnail
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
- ChEBI(5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoic acidhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:137193
- Japan Chemical Substance Dictionary (Nikkaji)
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- Metabolomics Workbench
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law8(9)-EpETEhttp://www.nist.gov/srd/nist1a.cfm
- Wikidata(5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoic acidhttps://www.wikidata.org/wiki/Q106038762
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS