Metabolite Methanol

Name
Methanol
Description
Not Available
Structure
Synonyms
Not Available
UNII
Y4S76JWI15
CAS number
Not Available
Weight
Average: 32.0419
Monoisotopic: 32.02621475
Chemical Formula
CH4O
InChI Key
OKKJLVBELUTLKV-UHFFFAOYSA-N
InChI
InChI=1S/CH4O/c1-2/h2H,1H3
IUPAC Name
methanol
SMILES
CO
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9000000000-4c6569479bda044bbec6
GC-MS Spectrum - EI-BGC-MSsplash10-001i-9000000000-2173f5595be586c5c940
GC-MS Spectrum - EI-BGC-MSsplash10-001i-9000000000-14ea8d185227ede9bff7
Mass Spectrum (Electron Ionization)MSsplash10-001i-9000000000-5a9d4ce5dca0ae1a6765
MS/MS Spectrum - Quattro_QQQ 10V, PositiveLC-MS/MSsplash10-0000-0000000000-e3b0c44298fc1c149afb
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-001i-9000000000-6d633534165eedf07b4d
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-014i-9000000000-757b6964771196ee308f
MS/MS Spectrum - EI-B (HITACHI RMU-7M) , PositiveLC-MS/MSsplash10-001i-9000000000-fef92d3f671a9282b5a0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-9d3a102faa7d9058eb88
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-8071a59ff1eb417f4a9a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-9d3a102faa7d9058eb88
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-8071a59ff1eb417f4a9a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-9d3a102faa7d9058eb88
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-8071a59ff1eb417f4a9a
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,1H] 2D NMR Spectrum2D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-111.444725
predicted
DeepCCS 1.0 (2019)
[M+H]+113.26342
predicted
DeepCCS 1.0 (2019)
[M+Na]+120.33862
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0001875
KEGG Compound
C00132
ChemSpider
864
ChEBI
17790
ChEMBL
CHEMBL14688
PDBe Ligand
MOH
Wikipedia
Methanol
Predicted Properties
PropertyValueSource
Water Solubility519.0 mg/mLALOGPS
logP-1.4ALOGPS
logP-0.52Chemaxon
logS1.21ALOGPS
pKa (Strongest Acidic)15.78Chemaxon
pKa (Strongest Basic)-2.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity8.26 m3·mol-1Chemaxon
Polarizability3.38 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon