Metabolite 12-HETE
- Name
- 12-HETE
- Description
- Not Available
- Structure
Structure for 12-HETE
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 320.473
Monoisotopic: 320.23514489 - Chemical Formula
- C20H32O3
- InChI Key
- ZNHVWPKMFKADKW-QGXLQBIUSA-N
- InChI
- InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14?
- IUPAC Name
- (5Z,8Z,14Z)-12-hydroxyicosa-5,8,10,14-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])=C([H])C([H])(O)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]- 185.97627 predictedDeepCCS 1.0 (2019) [M+H]+ 187.7 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.87485 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 68057162
- Wikipedia
- 12-Hydroxyeicosatetraenoic_acid
- Predicted Properties
Property Value Source Water Solubility 0.00174 mg/mL ALOGPS logP 5.86 ALOGPS logP 5.36 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 4.89 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 101.47 m3·mol-1 Chemaxon Polarizability 38.21 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