Hmdb loader

Showing metabocard for Methanol (HMDB0001875)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (6) Show 6 proteinsXML
enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-02-23 13:09:54 UTC
Update Date2023-02-21 17:15:54 UTC
HMDB IDHMDB0001875
Secondary Accession Numbers
  • HMDB01875
Metabolite Identification
Common NameMethanol
DescriptionMethanol, also known as columbian spirit or CH3OH, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). The target of methanol in the eye is the retina, specifically the optic disk and optic nerve. Toxicity is due to the metabolic products of alcohol dehydrogenase (ADH) and aldehyde dehydrogenase. Methanol exists in all living organisms, ranging from bacteria to humans. Methanol is an alcoholic tasting compound. Outside of the human body, Methanol is found, on average, in the highest concentration within cow milk and sweet oranges. Methanol has also been detected, but not quantified in several different foods, such as prairie turnips, mountain yams, mentha (mint), watermelons, and pasta. Methanol is responsible for accidental, suicidal, and epidemic poisonings, resulting in death or permanent sequelae. Methanol is a potentially toxic compound. Visual disturbances develop between 18h to 48h after ingestion and range from mild photophobia and blurred vision to markedly reduced visual acuity and complete blindness. Methanol is metabolized to formaldehyde by alcohol dehydrogenase, then from that to formate by formaldehyde dehydrogenase, and then to carbon dioxide by limited H4 folate. It is the simplest alcohol, and is a light, volatile, colourless, flammable, poisonous liquid with a distinctive odor that is somewhat milder and sweeter than ethanol.
Structure
Data?1676999754
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001875 (Methanol)


  Mrv1652309042000252D          

  2  1  0  0  0  0            999 V2000
    4.6887   -4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -4.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
M  END
Download

3D MOL for HMDB0001875 (Methanol)

HMDB0001875
     RDKit          3D
Methanol
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.3814   -0.0326   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -0.4607   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -0.8826   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294    0.8782   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    0.2175    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    0.2803    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
M  END
Download

3D SDF for HMDB0001875 (Methanol)


  Mrv1652309042000252D          

  2  1  0  0  0  0            999 V2000
    4.6887   -4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -4.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001875

> <DATABASE_NAME>
hmdb

> <SMILES>
CO

> <INCHI_IDENTIFIER>
InChI=1S/CH4O/c1-2/h2H,1H3

> <INCHI_KEY>
OKKJLVBELUTLKV-UHFFFAOYSA-N

> <FORMULA>
CH4O

> <MOLECULAR_WEIGHT>
32.0419

> <EXACT_MASS>
32.02621475

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
3.3823377787776097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanol

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-0.5185770686666668

> <ALOGPS_LOGS>
1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.775593215075904

> <JCHEM_PKA_STRONGEST_BASIC>
-2.459555527725798

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
8.2613

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0001875 (Methanol)

HMDB0001875
     RDKit          3D
Methanol
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.3814   -0.0326   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -0.4607   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -0.8826   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294    0.8782   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    0.2175    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    0.2803    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
M  END
Download

PDB for HMDB0001875 (Methanol)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       8.752  -8.419   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.292  -8.419   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
Download

3D PDB for HMDB0001875 (Methanol)

COMPND    HMDB0001875
HETATM    1  C1  UNL     1      -0.381  -0.033  -0.011  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.954  -0.461  -0.142  1.00  0.00           O  
HETATM    3  H1  UNL     1      -1.001  -0.883  -0.384  1.00  0.00           H  
HETATM    4  H2  UNL     1      -0.529   0.878  -0.631  1.00  0.00           H  
HETATM    5  H3  UNL     1      -0.595   0.217   1.049  1.00  0.00           H  
HETATM    6  H4  UNL     1       1.553   0.280   0.120  1.00  0.00           H  
CONECT    1    2    3    4    5
CONECT    2    6
END
Download

SMILES for HMDB0001875 (Methanol)

CO
Download

INCHI for HMDB0001875 (Methanol)

InChI=1S/CH4O/c1-2/h2H,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
CarbinolChEBI
CH3OHChEBI
MeOHChEBI
Methyl alcoholChEBI
MethylalkoholChEBI
Spirit OF woodChEBI
Wood alcoholChEBI
Wood naphthaChEBI
Wood spiritChEBI
Alcohol, methylMeSH
Alcohol, woodMeSH
Methoxide, sodiumMeSH
Sodium methoxideMeSH
Alcool methyliqueHMDB
Alcool metilicoHMDB
Colonial spiritHMDB
Columbian spiritHMDB
Columbian spiritsHMDB
HydroxymethaneHMDB
MetanoloHMDB
Methanol-water mixtureHMDB
Methyl hydroxideHMDB
MethylolHMDB
Metylowy alkoholHMDB
MonohydroxymethaneHMDB
pyro AlcoholHMDB
Pyroxylic spiritHMDB
Chemical FormulaCH4O
Average Molecular Weight32.0419
Monoisotopic Molecular Weight32.02621475
IUPAC Namemethanol
Traditional Namemethanol
CAS Registry Number67-56-1
SMILES
CO
InChI Identifier
InChI=1S/CH4O/c1-2/h2H,1H3
InChI KeyOKKJLVBELUTLKV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationEnvironmental roleBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-97.6 °CNot Available
Boiling Point64.00 to 65.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 25 °CNot Available
LogP-0.77HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility519 g/LALOGPS
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 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity8.26 m³·mol⁻¹ChemAxon
Polarizability3.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+113.26330932474
DeepCCS[M-H]-111.44530932474
DeepCCS[M-2H]-146.69630932474
DeepCCS[M+Na]+120.33930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MethanolCO850.4Standard polar33892256
MethanolCO317.6Standard non polar33892256
MethanolCO355.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methanol,1TMS,isomer #1CO[Si](C)(C)C535.6Semi standard non polar33892256
Methanol,1TBDMS,isomer #1CO[Si](C)(C)C(C)(C)C761.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methanol EI-B (Non-derivatized)splash10-001i-9000000000-2173f5595be586c5c9402017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methanol EI-B (Non-derivatized)splash10-001i-9000000000-14ea8d185227ede9bff72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methanol EI-B (Non-derivatized)splash10-001i-9000000000-2173f5595be586c5c9402018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methanol EI-B (Non-derivatized)splash10-001i-9000000000-14ea8d185227ede9bff72018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-4c6569479bda044bbec62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methanol GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-9000000000-7cc6047a4db3644c3b832017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-5a9d4ce5dca0ae1a67652014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Methanol Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0000-0000000000-e3b0c44298fc1c149afb2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methanol Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-001i-9000000000-6d633534165eedf07b4d2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methanol Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-014i-9000000000-757b6964771196ee308f2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methanol EI-B (HITACHI RMU-7M) , Positive-QTOFsplash10-001i-9000000000-fef92d3f671a9282b5a02012-08-31HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanol 10V, Positive-QTOFsplash10-001i-9000000000-60e278e17032d30c1c8f2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanol 20V, Positive-QTOFsplash10-001i-9000000000-60e278e17032d30c1c8f2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanol 40V, Positive-QTOFsplash10-001i-9000000000-60e278e17032d30c1c8f2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanol 10V, Negative-QTOFsplash10-001i-9000000000-793a330f9e6c7661e86d2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanol 20V, Negative-QTOFsplash10-001i-9000000000-793a330f9e6c7661e86d2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanol 40V, Negative-QTOFsplash10-001i-9000000000-793a330f9e6c7661e86d2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanol 10V, Positive-QTOFsplash10-001i-9000000000-9d3a102faa7d9058eb882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanol 20V, Positive-QTOFsplash10-001i-9000000000-9d3a102faa7d9058eb882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanol 40V, Positive-QTOFsplash10-001i-9000000000-9d3a102faa7d9058eb882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanol 10V, Negative-QTOFsplash10-001i-9000000000-8071a59ff1eb417f4a9a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanol 20V, Negative-QTOFsplash10-001i-9000000000-8071a59ff1eb417f4a9a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methanol 40V, Negative-QTOFsplash10-001i-9000000000-8071a59ff1eb417f4a9a2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Lysosome
  • Endoplasmic reticulum
Biospecimen Locations
  • Blood
  • Breast Milk
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Adrenal Gland
  • Brain
  • Epidermis
  • Erythrocyte
  • Fibroblasts
  • Hair
  • Intestine
  • Kidney
  • Liver
  • Neuron
  • Pancreas
  • Platelet
  • Prostate
  • Skeletal Muscle
  • Spleen
  • Testis
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified61.1-93.7 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified468.4 (32.0 - 936.7) uMAdult (>18 years old)Not Specified
Normal
    • Baselt, RC. Dispo...
 details
BloodDetected and Quantified47.2 +/- 10.3 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified77.4 +/- 16.3 uMAdult (>18 years old)BothNormal details
Breast MilkDetected and Quantified23.6 +/- 16.1 uMAdult (>18 years old)Female
Normal		 details
Cerebrospinal Fluid (CSF)Detected and Quantified44 +/- 36 uMAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected and Quantified5 (1-17) uMAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified11 (<1-142) uMAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified12 (<1-115) uMAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified8 (<1-22) uMAdult (>18 years old)Female
Normal		 details
SalivaDetected and Quantified1-100 uMAdult (>18 years old)Male
normal		 details
SalivaDetected and Quantified1-155 uMAdult (>18 years old)Male
normal		 details
SalivaDetected and Quantified133.36 +/- 84.57 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
SalivaDetected and Quantified>10 uMAdult (>18 years old)BothNormal details
UrineDetected and Quantified11.567 +/- 17.321 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified37 (10-117) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified227.9 +/- 112.4 uMAdult (>18 years old)Both
Alcoholism		 details
BloodDetected and Quantified81.5 +/- 55.2 uMAdult (>18 years old)BothHeart Transplant details
BloodDetected and Quantified1548.0 (624.0-5557.0) uMAdult (>18 years old)BothAlcohol intoxication details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Femaleankylosing spondylitis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Femalerheumatoid arthritis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Diarrhea-predominant IBS		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specifiedasymptomatic diverticulosis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specifiedsymptomatic uncomplicated diverticular disease details
UrineDetected and Quantified13.45 +/- 13.482 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
UrineDetected and Quantified15427.0 +/- 10168.0 umol/mmol creatinineAdult (>18 years old)MaleDrunk driver details
Associated Disorders and Diseases
Disease References
Alcoholism
  1. Jones AW, Lund M, Andersson E: Drinking drivers in Sweden who consume denatured alcohol preparations: an analytical-toxicological study. J Anal Toxicol. 1989 Jul-Aug;13(4):199-203. [PubMed:2779169 ]
  2. Jones AW, Helander A: Changes in the concentrations of ethanol, methanol and metabolites of serotonin in two successive urinary voids from drinking drivers. Forensic Sci Int. 1998 May 11;93(2-3):127-34. [PubMed:9717263 ]
  3. Jones AW, Lowinger H: Relationship between the concentration of ethanol and methanol in blood samples from Swedish drinking drivers. Forensic Sci Int. 1988 Jun;37(4):277-85. [PubMed:3410397 ]
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
  2. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Diarrhoea predominant irritable bowel syndrome
  1. Ahmed I, Greenwood R, Costello Bde L, Ratcliffe NM, Probert CS: An investigation of fecal volatile organic metabolites in irritable bowel syndrome. PLoS One. 2013;8(3):e58204. doi: 10.1371/journal.pone.0058204. Epub 2013 Mar 13. [PubMed:23516449 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Diverticular disease
  1. Tursi A, Mastromarino P, Capobianco D, Elisei W, Miccheli A, Capuani G, Tomassini A, Campagna G, Picchio M, Giorgetti G, Fabiocchi F, Brandimarte G: Assessment of Fecal Microbiota and Fecal Metabolome in Symptomatic Uncomplicated Diverticular Disease of the Colon. J Clin Gastroenterol. 2016 Oct;50 Suppl 1:S9-S12. doi: 10.1097/MCG.0000000000000626. [PubMed:27622378 ]
Rheumatoid arthritis
  1. Tie-juan ShaoZhi-xing HeZhi-jun XieHai-chang LiMei-jiao WangCheng-ping Wen. Characterization of ankylosing spondylitis and rheumatoid arthritis using 1H NMR-based metabolomics of human fecal extracts. Metabolomics. April 2016, 12:70 [Link]
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008124
KNApSAcK IDC00050480
Chemspider ID864
KEGG Compound IDC00132
BioCyc IDMETOH
BiGG ID33974
Wikipedia LinkMethanol
METLIN ID4201
PubChem Compound887
PDB IDNot Available
ChEBI ID17790
Food Biomarker OntologyNot Available
VMH IDMEOH
MarkerDB IDMDB00013443
Good Scents IDrw1259561
References
Synthesis ReferenceCummings, Donald Ray. Process for production of methanol from a methane gas stream. PCT Int. Appl. (2007), 21pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Silwood CJ, Lynch E, Claxson AW, Grootveld MC: 1H and (13)C NMR spectroscopic analysis of human saliva. J Dent Res. 2002 Jun;81(6):422-7. [PubMed:12097436 ]
  2. Nagasawa H, Wada M, Koyama S, Kawanami T, Kurita K, Kato T: [A case of methanol intoxication with optic neuropathy visualized on STIR sequence of MR images]. Rinsho Shinkeigaku. 2005 Jul;45(7):527-30. [PubMed:16119839 ]
  3. Ferrari LA, Arado MG, Nardo CA, Giannuzzi L: Post-mortem analysis of formic acid disposition in acute methanol intoxication. Forensic Sci Int. 2003 Apr 23;133(1-2):152-8. [PubMed:12742704 ]
  4. Avella J, Briglia E, Harleman G, Lehrer M: Percutaneous absorption and distribution of methanol in a homicide. J Anal Toxicol. 2005 Oct;29(7):734-7. [PubMed:16419410 ]
  5. Bogdanov-Berezovsky A, Glesinger R, Kachko L, Arbel E, Rosenberg L, Grossman N: Accreditation of skin from a methanol-poisoned victim for banking and grafting. Transplantation. 2002 Jun 27;73(12):1913-7. [PubMed:12131687 ]
  6. Heinig K, Henion J: Determination of carnitine and acylcarnitines in biological samples by capillary electrophoresis-mass spectrometry. J Chromatogr B Biomed Sci Appl. 1999 Dec 10;735(2):171-88. [PubMed:10670733 ]
  7. Kaphalia BS, Carr JB, Ansari GA: Increased endobiotic fatty acid methyl esters following exposure to methanol. Fundam Appl Toxicol. 1995 Dec;28(2):264-73. [PubMed:8835236 ]
  8. Batterman SA, Franzblau A, Zhou N: Airborne emissions at skin surfaces: a potential biological exposure index. Int Arch Occup Environ Health. 1996;68(4):268-74. [PubMed:8738358 ]
  9. Vassiliadis J, Graudins A, Dowsett RP: Triethylene glycol poisoning treated with intravenous ethanol infusion. J Toxicol Clin Toxicol. 1999;37(6):773-6. [PubMed:10584590 ]
  10. Lee XP, Kumazawa T, Kondo K, Sato K, Suzuki O: Analysis of methanol or formic acid in body fluids by headspace solid-phase microextraction and capillary gas chromatography. J Chromatogr B Biomed Sci Appl. 1999 Oct 29;734(1):155-62. [PubMed:10574201 ]
  11. Jose N, Ajith TA, Janardhanan KK: Methanol extract of the oyster mushroom, Pleurotus florida, inhibits inflammation and platelet aggregation. Phytother Res. 2004 Jan;18(1):43-6. [PubMed:14750200 ]
  12. Comoglu S, Ozen B, Ozbakir S: Methanol intoxication with bilateral basal ganglia infarct. Australas Radiol. 2001 Aug;45(3):357-8. [PubMed:11531765 ]
  13. Yu C, Shin YG, Chow A, Li Y, Kosmeder JW, Lee YS, Hirschelman WH, Pezzuto JM, Mehta RG, van Breemen RB: Human, rat, and mouse metabolism of resveratrol. Pharm Res. 2002 Dec;19(12):1907-14. [PubMed:12523673 ]
  14. Keum YS, Park KK, Lee JM, Chun KS, Park JH, Lee SK, Kwon H, Surh YJ: Antioxidant and anti-tumor promoting activities of the methanol extract of heat-processed ginseng. Cancer Lett. 2000 Mar 13;150(1):41-8. [PubMed:10755385 ]
  15. Megarbane B, Borron SW, Baud FJ: Current recommendations for treatment of severe toxic alcohol poisonings. Intensive Care Med. 2005 Feb;31(2):189-95. Epub 2004 Dec 31. [PubMed:15627163 ]
  16. Purssell RA, Lynd LD, Koga Y: The use of the osmole gap as a screening test for the presence of exogenous substances. Toxicol Rev. 2004;23(3):189-202. [PubMed:15862085 ]

Enzymes

Enzyme Details
1. Lactoperoxidase
General function:
Involved in peroxidase activity
Specific function:
May contribute to airway host defense against infection.
Gene Name:
LPO
Uniprot ID:
P22079
Molecular weight:
70983.6
Enzyme Details
2. Peroxiredoxin-6
General function:
Involved in antioxidant activity
Specific function:
Involved in redox regulation of the cell. Can reduce H(2)O(2) and short chain organic, fatty acid, and phospholipid hydroperoxides. May play a role in the regulation of phospholipid turnover as well as in protection against oxidative injury.
Gene Name:
PRDX6
Uniprot ID:
P30041
Molecular weight:
25034.715
Reactions
Methanol + Hydrogen peroxide → Formaldehyde + Waterdetails
Enzyme Details
3. Myeloperoxidase
General function:
Involved in peroxidase activity
Specific function:
Part of the host defense system of polymorphonuclear leukocytes. It is responsible for microbicidal activity against a wide range of organisms. In the stimulated PMN, MPO catalyzes the production of hypohalous acids, primarily hypochlorous acid in physiologic situations, and other toxic intermediates that greatly enhance PMN microbicidal activity.
Gene Name:
MPO
Uniprot ID:
P05164
Molecular weight:
83867.71
Enzyme Details
4. Eosinophil peroxidase
General function:
Involved in peroxidase activity
Specific function:
Mediates tyrosine nitration of secondary granule proteins in mature resting eosinophils. Shows significant inhibitory activity towards Mycobacterium tuberculosis H37Rv by inducing bacterial fragmentation and lysis.
Gene Name:
EPX
Uniprot ID:
P11678
Molecular weight:
81039.5
Enzyme Details
5. Catalase
General function:
Involved in catalase activity
Specific function:
Occurs in almost all aerobically respiring organisms and serves to protect cells from the toxic effects of hydrogen peroxide. Promotes growth of cells including T-cells, B-cells, myeloid leukemia cells, melanoma cells, mastocytoma cells and normal and transformed fibroblast cells.
Gene Name:
CAT
Uniprot ID:
P04040
Molecular weight:
59755.82
Reactions
Methanol + Hydrogen peroxide → Formaldehyde + Waterdetails
Enzyme Details
6. Protein phosphatase methylesterase 1
General function:
Not Available
Specific function:
Demethylates proteins that have been reversibly carboxymethylated. Demethylates PPP2CB (in vitro) and PPP2CA. Binding to PPP2CA displaces the manganese ion and inactivates the enzyme.
Gene Name:
PPME1
Uniprot ID:
Q9Y570
Molecular weight:
43869.905
Reactions
[Phosphatase 2A protein]-leucine methyl ester + Water → [phosphatase 2A protein]-leucine + Methanoldetails