Metabolite 15-HETE
- Name
- 15-HETE
- Description
- Not Available
- Structure
Structure for 15-HETE
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 320.473
Monoisotopic: 320.23514489 - Chemical Formula
- C20H32O3
- InChI Key
- JSFATNQSLKRBCI-USWFWKISSA-N
- InChI
- InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+
- IUPAC Name
- (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-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])=C(\[H])C(O)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]- 187.99858 predictedDeepCCS 1.0 (2019) [M+H]+ 189.894 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.95952 predictedDeepCCS 1.0 (2019) - External Links
- Predicted Properties
Property Value Source Water Solubility 0.00195 mg/mL ALOGPS logP 5.82 ALOGPS logP 5.36 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 101.47 m3·mol-1 Chemaxon Polarizability 38.22 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