Metabolite 19-HETE
- Name
- 19-HETE
- Description
- Not Available
- Structure
Structure for 19-HETE
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 320.473
Monoisotopic: 320.23514489 - Chemical Formula
- C20H32O3
- InChI Key
- XFUXZHQUWPFWPR-TWVHMNNTSA-N
- InChI
- InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-
- IUPAC Name
- (5Z,8Z,11Z,14Z)-19-hydroxyicosa-5,8,11,14-tetraenoic 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])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])(O)C([H])([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 185.247 predictedDeepCCS 1.0 (2019) [M+H]+ 186.97072 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.15337 predictedDeepCCS 1.0 (2019) - External Links
- Predicted Properties
Property Value Source Water Solubility 0.00179 mg/mL ALOGPS logP 5.8 ALOGPS logP 5.12 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 4.82 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 101.7 m3·mol-1 Chemaxon Polarizability 37.98 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon