Metabolite 5-HETE
- Name
- 5-HETE
- Description
- Not Available
- Structure
Structure for 5-HETE
- Synonyms
- Not Available
- UNII
- 92JQY74TBX
- CAS number
- Not Available
- Weight
- Average: 320.473
Monoisotopic: 320.23514489 - Chemical Formula
- C20H32O3
- InChI Key
- KGIJOOYOSFUGPC-XTDASVJISA-N
- InChI
- InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+
- IUPAC Name
- (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid
- SMILES
- [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])(O)C(\[H])=C(/[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])([H])C([H])([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.42 predictedDeepCCS 1.0 (2019) [M+H]+ 189.13281 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.23006 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8038582
- BindingDB
- 50024447
- ChEBI
- 60943
- ChEMBL
- CHEMBL17695
- Wikipedia
- 5-Hydroxyeicosatetraenoic_acid
- Predicted Properties
Property Value Source Water Solubility 0.00155 mg/mL ALOGPS logP 5.88 ALOGPS logP 5.36 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 4.58 Chemaxon pKa (Strongest Basic) -1.5 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 38.38 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