Metabolite 11,12-EET
- Name
- 11,12-EET
- Description
- Not Available
- Structure
Structure for 11,12-EET
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 320.473
Monoisotopic: 320.23514489 - Chemical Formula
- C20H32O3
- InChI Key
- DXOYQVHGIODESM-KROJNAHFSA-N
- InChI
- InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-
- IUPAC Name
- (5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid
- SMILES
- [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[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])([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]- 216.2329341 predictedDarkChem Lite v0.1.0 [M-H]- 179.32643 predictedDeepCCS 1.0 (2019) [M+H]+ 214.3735341 predictedDarkChem Lite v0.1.0 [M+H]+ 181.05016 predictedDeepCCS 1.0 (2019) [M+Na]+ 217.0352341 predictedDarkChem Lite v0.1.0 [M+Na]+ 187.25578 predictedDeepCCS 1.0 (2019) - External Links
- KEGG Compound
- C14770
- ChemSpider
- 4446325
- ChEBI
- 34130
- ChEMBL
- CHEMBL128339
- Predicted Properties
Property Value Source Water Solubility 0.000327 mg/mL ALOGPS logP 6.25 ALOGPS logP 5.65 Chemaxon logS -6 ALOGPS pKa (Strongest Acidic) 4.82 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 38.58 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