Cannabis Compound Database: Showing Compound Card for Methanol (CDB000047)

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Identification Taxonomy Ontology Physical properties Spectra Protein target Pathways Concentrations Links References enzymes (6) Show 11 proteins XML

Record Information

Version

1.0

Created at

2020-03-18 23:22:49 UTC

Updated at

2020-12-07 19:06:59 UTC

CannabisDB ID

CDB000047

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Methanol

Description

Methanol, also known as methyl alcohol or wood alcohol, 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). Methanol is the simplest of alcohols, consisting of a methyl group coupled to a hydroxyl group. Methanol was once produced chiefly by the destructive distillation of wood. Today, methanol is mainly produced industrially by hydrogenation of carbon monoxide. Methanol is a light, volatile, colorless, flammable liquid with a distinctive odor that is somewhat milder and sweeter than ethanol (drinking alcohol). Methanol is, however, far more toxic than ethanol. The target of methanol toxicity in the eye is the retina, specifically the optic disk and optic nerve. 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. The toxicity of methanol is due to the metabolic products of alcohol dehydrogenase (ADH) and aldehyde dehydrogenase. Methanol is metabolized to formaldehyde by alcohol dehydrogenase, then to formate by formaldehyde dehydrogenase, and then to carbon dioxide by limited H4 folate. Despite its toxicity, methanol exists in low concentrations in all living organisms, ranging from bacteria to humans. Outside of the human body, methanol has been detected in several different foods, such as prairie turnips, mountain yams, mentha (mint), watermelons, milk, sweet oranges and pasta.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Carbinol	ChEBI
CH3OH	ChEBI
MeOH	ChEBI
Methyl alcohol	ChEBI
Methylalkohol	ChEBI
Spirit OF wood	ChEBI
Wood alcohol	ChEBI
Wood naphtha	ChEBI
Wood spirit	ChEBI
Alcohol, methyl	MeSH
Alcohol, wood	MeSH
Methoxide, sodium	MeSH
Sodium methoxide	MeSH
Alcool methylique	HMDB
Alcool metilico	HMDB
Colonial spirit	HMDB
Columbian spirit	HMDB
Columbian spirits	HMDB
Hydroxymethane	HMDB
Metanolo	HMDB
Methanol-water mixture	HMDB
Methyl hydroxide	HMDB
Methylol	HMDB
Metylowy alkohol	HMDB
Monohydroxymethane	HMDB
pyro Alcohol	HMDB
Pyroxylic spirit	HMDB

Chemical Formula

CH₄O

Average Molecular Weight

32.04

Monoisotopic Molecular Weight

32.0262

IUPAC Name

methanol

Traditional Name

methanol

CAS Registry Number

67-56-1

SMILES

InChI Identifier

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

InChI Key

OKKJLVBELUTLKV-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).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Primary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:17790 )
primary alcohol (CHEBI:17790 )
alkyl alcohol (CHEBI:17790 )
a short-chain alcohol (METOH )

Ontology

Physiological effect

Health effect:

Observation:

Photophobia

Health condition:

Eye disorders:

Blurred vision

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Synthetic:

Personal care product

Environmental:

Tobacco smoke

Biological:

Animal

Plant:

Biological location:

Role

Industrial application:

Environmental role:

Biological role:

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	-97.6 °C	Not Available
Boiling Point	64.7 °C	Wikipedia
Water Solubility	1000 mg/mL at 25 °C	Not Available
logP	-0.77	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
logP	-1.4	ALOGPS
logP	-0.52	ChemAxon
logS	1.21	ALOGPS
pKa (Strongest Acidic)	15.78	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	8.26 m³·mol⁻¹	ChemAxon
Polarizability	3.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-001i-9000000000-5a9d4ce5dca0ae1a6765	2014-09-20	View Spectrum
GC-MS	Methanol, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-2173f5595be586c5c940	Spectrum
GC-MS	Methanol, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-14ea8d185227ede9bff7	Spectrum
GC-MS	Methanol, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-2173f5595be586c5c940	Spectrum
GC-MS	Methanol, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-14ea8d185227ede9bff7	Spectrum
Predicted GC-MS	Methanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9000000000-4c6569479bda044bbec6	Spectrum
Predicted GC-MS	Methanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dr-9000000000-7cc6047a4db3644c3b83	Spectrum
Predicted GC-MS	Methanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0000-0000000000-e3b0c44298fc1c149afb	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-001i-9000000000-6d633534165eedf07b4d	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-014i-9000000000-757b6964771196ee308f	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-001i-9000000000-fef92d3f671a9282b5a0	2012-08-31	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-60e278e17032d30c1c8f	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-60e278e17032d30c1c8f	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-60e278e17032d30c1c8f	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-793a330f9e6c7661e86d	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-793a330f9e6c7661e86d	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-793a330f9e6c7661e86d	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-9d3a102faa7d9058eb88	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-9d3a102faa7d9058eb88	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-9d3a102faa7d9058eb88	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-8071a59ff1eb417f4a9a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-8071a59ff1eb417f4a9a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-8071a59ff1eb417f4a9a	2021-09-23	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
2D NMR	[¹H, ¹H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Spectrum

Pathways

Not Available

Protein Targets

Enzymes

Protein Name	Gene Name	Locus	Uniprot ID	Details
Lactoperoxidase	LPO	17q23.1	P22079	details
Peroxiredoxin-6	PRDX6	1q25.1	P30041	details
Myeloperoxidase	MPO	17q23.1	P05164	details
Eosinophil peroxidase	EPX	17q23.1	P11678	details
Catalase	CAT	11p13	P04040	details
Protein phosphatase methylesterase 1	PPME1	11q13.4	Q9Y570	details

Transporters

Not Available

Metal Bindings

Protein Name	Gene Name	Locus	Uniprot ID	Details
Lactoperoxidase	LPO	17q23.1	P22079	details
Myeloperoxidase	MPO	17q23.1	P05164	details
Eosinophil peroxidase	EPX	17q23.1	P11678	details
Catalase	CAT	11p13	P04040	details

Receptors

Not Available

Transcriptional Factors

Protein Name	Gene Name	Locus	Uniprot ID	Details
Catalase	CAT	11p13	P04040	details

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0001875

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

17790

References

General References

Not Available

Only showing the first 10 proteins. There are 11 proteins in total.

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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

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

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

Only showing the first 10 proteins. There are 11 proteins in total.

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Showing Compound Card for Methanol (CDB000047)

Structure for CDB000047 (Methanol)

Enzymes