Metabolite 17-HETE
- Name
- 17-HETE
- Description
- Not Available
- Structure
Structure for 17-HETE
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 320.4663
Monoisotopic: 320.23514489 - Chemical Formula
- C20H32O3
- InChI Key
- OPPIPPRXLIDJKN-JPURVOHMSA-N
- InChI
- InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12-
- IUPAC Name
- (5Z,8Z,11Z,14Z)-17-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])(O)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]- 226.3534341 predictedDarkChem Lite v0.1.0 [M-H]- 189.36153 predictedDeepCCS 1.0 (2019) [M+H]+ 223.2576341 predictedDarkChem Lite v0.1.0 [M+H]+ 191.7196 predictedDeepCCS 1.0 (2019) [M+Na]+ 224.1790341 predictedDarkChem Lite v0.1.0 [M+Na]+ 197.81273 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0012598
- ChemSpider
- 4946802
- ChEBI
- 63995
- Predicted Properties
Property Value Source Water Solubility 0.00207 mg/mL ALOGPS logP 5.79 ALOGPS logP 5.2 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 4.82 Chemaxon pKa (Strongest Basic) -1.3 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 101.62 m3·mol-1 Chemaxon Polarizability 38 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