Metabolite 7-HETE
- Name
- 7-HETE
- Description
- Not Available
- Structure
Structure for 7-HETE
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 320.473
Monoisotopic: 320.23514489 - Chemical Formula
- C20H32O3
- InChI Key
- RXLAEFPIBOZBTL-UNXCDKAXSA-N
- InChI
- InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)17-14-12-15-18-20(22)23/h6-7,9-10,13-14,16-17,19,21H,2-5,8,11-12,15,18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13-,17-14-
- IUPAC Name
- (5Z,8Z,11Z,14Z)-7-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])(O)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])([H])C([H])([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 190.3159 predictedDeepCCS 1.0 (2019) [M+H]+ 192.0328 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.18967 predictedDeepCCS 1.0 (2019) - External Links
- Predicted Properties
Property Value Source Water Solubility 0.00148 mg/mL ALOGPS logP 5.86 ALOGPS logP 5.51 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 4.58 Chemaxon pKa (Strongest Basic) -1.9 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 101.32 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