Metabolite Methane

Name
Methane
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 16.0425
Monoisotopic: 16.031300128
Chemical Formula
CH4
InChI Key
VNWKTOKETHGBQD-UHFFFAOYSA-N
InChI
InChI=1S/CH4/h1H4
IUPAC Name
methane
SMILES
C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-014i-9000000000-c8167f7817582bf388a4
GC-MS Spectrum - EI-BGC-MSsplash10-014i-9000000000-42e2bf163f3e1178d2b7
Mass Spectrum (Electron Ionization)MSsplash10-014i-9000000000-349ab823203cc040e2ee
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-cc06d3599ff6d095d471
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-996987cf9a722fe9a805
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-cc06d3599ff6d095d471
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-996987cf9a722fe9a805
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-996987cf9a722fe9a805
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-cc06d3599ff6d095d471
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-cc06d3599ff6d095d471
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-996987cf9a722fe9a805
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-cc06d3599ff6d095d471
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-996987cf9a722fe9a805
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-cc06d3599ff6d095d471
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-996987cf9a722fe9a805
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Human Metabolome Database
HMDB0002714
KEGG Compound
C01438
ChemSpider
291
ChEBI
16183
ChEMBL
CHEMBL17564
PDBe Ligand
74C
Wikipedia
Methane
Predicted Properties
PropertyValueSource
Water Solubility0.0 mg/mLALOGPS
logP-1.3ALOGPS
logP1.08Chemaxon
logS1.08ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity6.35 m3·mol-1Chemaxon
Polarizability2.59 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon