Metabolite 8,9-EET

Name
8,9-EET
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 320.4663
Monoisotopic: 320.23514489
Chemical Formula
C20H32O3
InChI Key
DBWQSCSXHFNTMO-TYAUOURKSA-N
InChI
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-
IUPAC Name
(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoic acid
SMILES
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C1([H])OC1([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000g-6980000000-07a990c3a66cfc7764e5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-ae9dfb6d190513e32b2e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2529000000-fe8e72e87362268654a9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0729000000-61e81f72656a8df3a84f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fw9-8922000000-e28bc052bba7299cbaa8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfr-5894000000-361856d837510f3581ac
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00o3-9300000000-613df12db6e46610d99e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-213.8094341
predicted
DarkChem Lite v0.1.0
[M-H]-217.7459341
predicted
DarkChem Lite v0.1.0
[M-H]-189.8008
predicted
DeepCCS 1.0 (2019)
[M+H]+213.6275341
predicted
DarkChem Lite v0.1.0
[M+H]+216.7074341
predicted
DarkChem Lite v0.1.0
[M+H]+192.15878
predicted
DeepCCS 1.0 (2019)
[M+Na]+214.2691341
predicted
DarkChem Lite v0.1.0
[M+Na]+217.9699341
predicted
DarkChem Lite v0.1.0
[M+Na]+198.25194
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0002232
KEGG Compound
C14769
ChemSpider
4446324
ChEBI
34490
ChEMBL
CHEMBL1437769
Predicted Properties
PropertyValueSource
Water Solubility0.00032 mg/mLALOGPS
logP6.25ALOGPS
logP5.65Chemaxon
logS-6ALOGPS
pKa (Strongest Acidic)4.46Chemaxon
pKa (Strongest Basic)-4.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area49.83 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity98.36 m3·mol-1Chemaxon
Polarizability38.55 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon