Metabolite 4-Hydroxyvalproic acid
- Name
- 4-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
- OASKNPCLIHUTTL-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H16O3/c1-3-4-7(8(10)11)5-6(2)9/h6-7,9H,3-5H2,1-2H3,(H,10,11)
- IUPAC Name
- 4-hydroxy-2-propylpentanoic acid
- SMILES
- CCCC(CC(C)O)C(O)=O
- Reactions
- Valproic acid 4-Hydroxyvalproic acid
- 4-Hydroxyvalproic acid 2-n-Propyl-4-oxopentanoic acid
- 2-n-Propyl-4-oxopentanoic acid 2-Propylsuccinic acid
- 4-Hydroxyvalproic acid 2-n-Propyl-4-oxopentanoic acid
- Valproic acid 4-Hydroxyvalproic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 140.1832795 predictedDarkChem Lite v0.1.0 [M-H]- 131.32867 predictedDeepCCS 1.0 (2019) [M+H]+ 141.0459795 predictedDarkChem Lite v0.1.0 [M+H]+ 134.77974 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.5427795 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.59406 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013900
- KEGG Compound
- C16649
- ChemSpider
- 118528
- ChEBI
- 80635
- ChEMBL
- CHEMBL3706504
- Predicted Properties
Property Value Source Water Solubility 35.4 mg/mL ALOGPS logP 1.17 ALOGPS logP 1.33 Chemaxon logS -0.66 ALOGPS pKa (Strongest Acidic) 4.82 Chemaxon pKa (Strongest Basic) -2.5 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 5 Chemaxon Refractivity 42 m3·mol-1 Chemaxon Polarizability 17.75 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