Metabolite 5,6-EET
- Name
- 5,6-EET
- Description
- Not Available
- Structure
Structure for 5,6-EET
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 320.4663
Monoisotopic: 320.23514489 - Chemical Formula
- C20H32O3
- InChI Key
- VBQNSZQZRAGRIX-QNEBEIHSSA-N
- InChI
- InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-
- IUPAC Name
- 4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoic acid
- SMILES
- [H]OC(=O)C([H])([H])C([H])([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])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 215.7581341 predictedDarkChem Lite v0.1.0 [M-H]- 187.83731 predictedDeepCCS 1.0 (2019) [M+H]+ 214.6811341 predictedDarkChem Lite v0.1.0 [M+H]+ 190.19533 predictedDeepCCS 1.0 (2019) [M+Na]+ 216.2422341 predictedDarkChem Lite v0.1.0 [M+Na]+ 196.28847 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0002190
- KEGG Compound
- C14768
- ChemSpider
- 4446323
- ChEBI
- 34450
- ChEMBL
- CHEMBL1893588
- Predicted Properties
Property Value Source Water Solubility 0.000325 mg/mL ALOGPS logP 6.25 ALOGPS logP 5.65 Chemaxon logS -6 ALOGPS pKa (Strongest Acidic) 4.46 Chemaxon pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 49.83 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 98.36 m3·mol-1 Chemaxon Polarizability 39.13 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon