Metabolite 15-HETrE
- Name
- 15-HETrE
- Description
- Not Available
- Structure
Structure for 15-HETrE
- Synonyms
- Not Available
- UNII
- 3M5V8JV62J
- CAS number
- Not Available
- Weight
- Average: 322.489
Monoisotopic: 322.250794955 - Chemical Formula
- C20H34O3
- InChI Key
- IUKXMNDGTWTNTP-RHDCIPCHSA-N
- InChI
- InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+
- IUPAC Name
- (8Z,11Z,13E)-15-hydroxyicosa-8,11,13-trienoic acid
- SMILES
- CCCCCC(O)\C=C\C=C/C\C=C/CCCCCCC(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 209.82199 predictedDeepCCS 1.0 (2019) [M+H]+ 212.63797 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.95464 predictedDeepCCS 1.0 (2019) - External Links
- Predicted Properties
Property Value Source Water Solubility 0.000902 mg/mL ALOGPS logP 6.2 ALOGPS logP 5.72 Chemaxon logS -5.6 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 15 Chemaxon Refractivity 100.35 m3·mol-1 Chemaxon Polarizability 39.46 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon