Metabolite 18-HETE
- Name
- 18-HETE
- Description
- Not Available
- Structure
Structure for 18-HETE
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 320.473
Monoisotopic: 320.23514489 - Chemical Formula
- C20H32O3
- InChI Key
- PPCHNRUZQWLEMF-XBOCNYGYSA-N
- InChI
- InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-
- IUPAC Name
- (5Z,8Z,11Z,14Z)-18-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])([H])C([H])(O)C([H])([H])C([H])([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 225.5187341 predictedDarkChem Lite v0.1.0 [M-H]- 225.7852341 predictedDarkChem Lite v0.1.0 [M-H]- 185.5761 predictedDeepCCS 1.0 (2019) [M+H]+ 225.9604341 predictedDarkChem Lite v0.1.0 [M+H]+ 225.2990341 predictedDarkChem Lite v0.1.0 [M+H]+ 187.93427 predictedDeepCCS 1.0 (2019) [M+Na]+ 225.5224341 predictedDarkChem Lite v0.1.0 [M+Na]+ 224.3996341 predictedDarkChem Lite v0.1.0 [M+Na]+ 194.02739 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0062302
- ChemSpider
- 4946840
- ChEBI
- 63579
- Predicted Properties
Property Value Source Water Solubility 0.002 mg/mL ALOGPS logP 5.81 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 37.91 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