Metabolite 5-Hydroxyvalproic acid
- Name
- 5-Hydroxyvalproic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 160.2108
Monoisotopic: 160.109944378 - Chemical Formula
- C8H16O3
- InChI Key
- ZIWBCJXKYKOLJK-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H16O3/c1-2-4-7(8(10)11)5-3-6-9/h7,9H,2-6H2,1H3,(H,10,11)
- IUPAC Name
- 5-hydroxy-2-propylpentanoic acid
- SMILES
- CCCC(CCCO)C(O)=O
- Reactions
- Valproic acid 5-Hydroxyvalproic acid
- 5-Hydroxyvalproic acid 2-Propylglutaric acid
- Valproic acid 5-Hydroxyvalproic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 138.9070795 predictedDarkChem Lite v0.1.0 [M-H]- 133.43764 predictedDeepCCS 1.0 (2019) [M+H]+ 139.7759795 predictedDarkChem Lite v0.1.0 [M+H]+ 136.51067 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.4148795 predictedDarkChem Lite v0.1.0 [M+Na]+ 145.322 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013898
- KEGG Compound
- C16650
- ChemSpider
- 119147
- ChEBI
- 80636
- ChEMBL
- CHEMBL3706505
- Predicted Properties
Property Value Source Water Solubility 20.7 mg/mL ALOGPS logP 1.37 ALOGPS logP 1.36 Chemaxon logS -0.89 ALOGPS pKa (Strongest Acidic) 4.83 Chemaxon pKa (Strongest Basic) -2 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 6 Chemaxon Refractivity 42.18 m3·mol-1 Chemaxon Polarizability 17.99 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon