Metabolite [3H]-gamma-Butyrobetaine

Name
[3H]-gamma-Butyrobetaine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 146.2074
Monoisotopic: 146.118103761
Chemical Formula
C7H16NO2
InChI Key
JHPNVNIEXXLNTR-UHFFFAOYSA-O
InChI
InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1
IUPAC Name
(3-carboxypropyl)trimethylazanium
SMILES
C[N+](C)(C)CCCC(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-9200000000-9e2d1dc212c339b92f26
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-133.1823487
predicted
DarkChem Lite v0.1.0
[M-H]-133.1330487
predicted
DarkChem Lite v0.1.0
[M-H]-122.282936
predicted
DeepCCS 1.0 (2019)
[M+H]+126.1135
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.93721
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0001161
KEGG Compound
C01181
ChemSpider
131
ChEBI
1941
ZINC
ZINC000000395560
PDBe Ligand
NM2
Predicted Properties
PropertyValueSource
Water Solubility0.333 mg/mLALOGPS
logP-3ALOGPS
logP-4Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)4.46Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity51.44 m3·mol-1Chemaxon
Polarizability16.63 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon