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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-002f-9400000000-f498e2bade22d3f82d26
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9500000000-045daa1599f6bd0204b7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900000000-ec4e09d923d79d05babd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-9500000000-3fe1e18bc5ee17430a03
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-b8d0dda55768d0dddfc6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-7ee898b30435991ff238
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-9000000000-78f391dd4f8380d3da5b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-138.9070795
predicted
DarkChem Lite v0.1.0
[M-H]-133.43764
predicted
DeepCCS 1.0 (2019)
[M+H]+139.7759795
predicted
DarkChem Lite v0.1.0
[M+H]+136.51067
predicted
DeepCCS 1.0 (2019)
[M+Na]+138.4148795
predicted
DarkChem Lite v0.1.0
[M+Na]+145.322
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013898
KEGG Compound
C16650
ChemSpider
119147
ChEBI
80636
ChEMBL
CHEMBL3706505
Predicted Properties
PropertyValueSource
Water Solubility20.7 mg/mLALOGPS
logP1.37ALOGPS
logP1.36Chemaxon
logS-0.89ALOGPS
pKa (Strongest Acidic)4.83Chemaxon
pKa (Strongest Basic)-2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.53 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity42.18 m3·mol-1Chemaxon
Polarizability17.99 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon