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Showing metabocard for Ethanol (BMDB0000108)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:19:41 UTC
Update Date2020-06-04 20:55:28 UTC
MCDB ID BMDB0000108
Secondary Accession Numbers
  • BMDB00108
Metabolite Identification
Common NameEthanol
DescriptionEthanol, also known as alcohol or 1-hydroxyethane, 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). Ethanol is a drug which is used for therapeutic neurolysis of nerves or ganglia for the relief of intractable chronic pain in such conditions as inoperable cancer and trigeminal neuralgia (tic douloureux), in patients for whom neurosurgical procedures are contraindicated. Ethanol exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Ethanol exists in all living species, ranging from bacteria to humans. Ethanol participates in a number of enzymatic reactions, within cattle. In particular, Ethanol can be converted into acetaldehyde; which is catalyzed by the enzyme alcohol dehydrogenase 1B. In addition, Ethanol can be converted into acetaldehyde through the action of the enzyme cytochrome P450 2E1. In cattle, ethanol is involved in the metabolic pathway called the ethanol degradation pathway. Ethanol is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-HydroxyethaneChEBI
[CH2Me(OH)]ChEBI
[OEtH]ChEBI
AlcoholChEBI
Alcohol etilicoChEBI
Alcool ethyliqueChEBI
AlkoholChEBI
AethanolChEBI
AethylalkoholChEBI
C2H5OHChEBI
Dehydrated ethanolChEBI
EtanolChEBI
Ethyl alcoholChEBI
EtOHChEBI
HydroxyethaneChEBI
MethylcarbinolChEBI
Spiritus viniChEBI
Anhydrous ethanolKegg
Absolute alcoholHMDB
Absolute ethanolHMDB
Absolute ethyl alcoholHMDB
Alcare hand degermerHMDB
AlcoholsHMDB
Alcool etilicoHMDB
AlgrainHMDB
Alkoholu etylowegoHMDB
AnhydrolHMDB
Anhydrous alcoholHMDB
Cologne spiritHMDB
Cologne spiritsHMDB
Dehydrated alcoholHMDB
Denatured alcoholHMDB
Denatured ethanolHMDB
Desinfektol elHMDB
Diluted alcoholHMDB
Distilled spiritsHMDB
Ethanol 200 proofHMDB
Ethanol solutionHMDB
EthicapHMDB
Ethyl alcHMDB
Ethyl alcohol anhydrousHMDB
Ethyl alcohol in alcoholic beveragesHMDB
Ethyl alcohol uspHMDB
Ethyl hydrateHMDB
Ethyl hydroxideHMDB
Fermentation alcoholHMDB
Grain alcoholHMDB
HinetolessHMDB
Infinity pureHMDB
JaysolHMDB
Jaysol SHMDB
LuxHMDB
Molasses alcoholHMDB
Potato alcoholHMDB
Punctilious ethyl alcoholHMDB
PyroHMDB
Silent spiritHMDB
SpiritHMDB
Spirits OF wineHMDB
SpirtHMDB
SynasolHMDB
TecsolHMDB
Tecsol CHMDB
ThanolHMDB
Undenatured ethanolHMDB
Alcohol, absoluteHMDB
Alcohol, ethylHMDB
Alcohol, grainHMDB
Chemical FormulaC2H6O
Average Molecular Weight46.0684
Monoisotopic Molecular Weight46.041864814
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number64-17-5
SMILESNot Available
InChI Identifier
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
InChI KeyLFQSCWFLJHTTHZ-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
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-114.1 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mLNot Available
LogP-0.31HANSCH,C ET AL. (1995)
Predicted PropertiesNot Available
Spectra
Spectrum TypeDescriptionSplash KeyView
Concentrations
StatusValueReferenceDetails
Detected and Quantified0.04 +/- 0.03 uM details
Detected and Quantified0.4 +/- 0.4 uM details
Detected and Quantified0.8 +/- 0.8 uM details
Detected and Quantified6.71 +/- 9.92 mg/100g dry matter content
  • Brigitta Gaspardo...
 details
Detected and Quantified5.9 +/- 5.8 mg/100g dry matter content
  • Brigitta Gaspardo...
 details
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0000108
DrugBank IDDB00898
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000753
KNApSAcK IDC00019560
Chemspider ID682
KEGG Compound IDC00469
BioCyc IDETOH
BiGG ID35062
Wikipedia LinkEthanol
METLIN ID3203
PubChem Compound702
PDB IDNot Available
ChEBI ID16236
References
Synthesis ReferenceLashley, David. Process for producing an alcoholic sugar cane juice beverage. U.S. (1988), 3 pp. CODEN: USXXAM US 4784859 A 19881115 CAN 110:113222 AN 1989:113222
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. [PubMed:12463694 ]
  2. Sundekilde UK, Gustavsson F, Poulsen NA, Glantz M, Paulsson M, Larsen LB, Bertram HC: Association between the bovine milk metabolome and rennet-induced coagulation properties of milk. J Dairy Sci. 2014 Oct;97(10):6076-84. doi: 10.3168/jds.2014-8304. Epub 2014 Jul 30. [PubMed:25087032 ]
  3. Brigitta Gaspardo, Giuseppe Procida, Saša Volarič, Sandy Sgorlon & Bruno Stefanon (2009). Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009. Italian Journal of Animal Science .