Metabolite 2,4-Diene-VPA

Name
2,4-Diene-VPA
Description
secondary metabolite of valproic acid
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 140.1797
Monoisotopic: 140.083729628
Chemical Formula
C8H12O2
InChI Key
UUILWXIBBZVJDU-FNORWQNLSA-N
InChI
InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3,5H,1,4,6H2,2H3,(H,9,10)/b7-5+
IUPAC Name
(2E)-2-propylpenta-2,4-dienoic acid
SMILES
CCC\C(=C/C=C)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00ou-9200000000-ba4b7f259ad38315a5a9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00r2-9300000000-ded6619fc3f26a6754d1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000j-9800000000-594c35f539e476baae80
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-9000000000-8425b796d5c9a1ca2228
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-066r-9000000000-5421309869f45d3ce0ed
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-a0c99d8318b9788dfc8c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pvi-9000000000-96533c1c97485406363b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-134.3210111
predicted
DarkChem Lite v0.1.0
[M-H]-130.22557
predicted
DeepCCS 1.0 (2019)
[M+H]+134.05757
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.74095
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060682
KEGG Compound
C16656
ChemSpider
4945939
ChEBI
80642
ChEMBL
CHEMBL3706507
ZINC
ZINC000022066121
Predicted Properties
PropertyValueSource
Water Solubility5.49 mg/mLALOGPS
logP2.28ALOGPS
logP2.34Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)4.86Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity41.17 m3·mol-1Chemaxon
Polarizability15.5 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon