Showing metabocard for Dimethyl sulfoxide (BMDB0002151)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-09-30 22:51:47 UTC
Update Date2020-06-04 20:47:51 UTC
BMDB IDBMDB0002151
Secondary Accession Numbers
  • BMDB02151
Metabolite Identification
Common NameDimethyl sulfoxide
DescriptionDimethyl sulfoxide, also known as rimso-50 or dmso, belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). Dimethyl sulfoxide is a drug which is used for the symptomatic relief of patients with interstitial cystitis. Dimethyl sulfoxide exists as a liquid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Dimethyl sulfoxide exists in all living organisms, ranging from bacteria to humans. Dimethyl sulfoxide is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(CH3)2SOChEBI
Dimethyl sulfur oxideChEBI
Dimethyl sulphoxideChEBI
Dimethyli sulfoxidumChEBI
DimethylsulfoxidChEBI
DimethylsulfoxydeChEBI
Dimetil sulfoxidoChEBI
DMSOChEBI
MethylsulfinylmethaneChEBI
S(O)Me2ChEBI
Sulfinylbis(methane)ChEBI
Rimso-50Kegg
ZymsoKegg
Dimethyl sulphur oxideGenerator
Dimethyli sulphoxidumGenerator
DimethylsulphoxidGenerator
DimethylsulphoxydeGenerator
Dimetil sulphoxidoGenerator
MethylsulphinylmethaneGenerator
Sulphinylbis(methane)Generator
(Methylsulfinyl)methaneHMDB
Dimethyl sulfoxixdeHMDB
Dimethyl sulpoxideHMDB
DimethylsulphoxideMeSH, HMDB
RheumabeneMeSH, HMDB
RimsoMeSH, HMDB
DimexideMeSH, HMDB
Research ind. corp. brand 1 OF dimethyl sulfoxideMeSH, HMDB
Shire brand OF dimethyl sulfoxideMeSH, HMDB
Sulphoxide, dimethylMeSH, HMDB
DimethylsulphinylMeSH, HMDB
Merckle brand OF dimethyl sulfoxideMeSH, HMDB
Research ind. corp. brand 2 OF dimethyl sulfoxideMeSH, HMDB
SclerosolMeSH, HMDB
Sulfoxide, dimethylMeSH, HMDB
DimethylsulfoxideMeSH, HMDB
rimso 100MeSH, HMDB
Rimso50MeSH, HMDB
Rimso 50MeSH, HMDB
Chemical FormulaC2H6OS
Average Molecular Weight78.133
Monoisotopic Molecular Weight78.013935504
IUPAC Namemethanesulfinylmethane
Traditional Namedimethyl sulfoxide
CAS Registry Number67-68-5
SMILES
CS(C)=O
InChI Identifier
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
InChI KeyIAZDPXIOMUYVGZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfoxides
Sub ClassNot Available
Direct ParentSulfoxides
Alternative Parents
Substituents
  • Sulfoxide
  • Sulfinyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected and Quantified
Origin
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point18.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mLNot Available
LogP-1.35HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
logP-1.1ALOGPS
logP-1.4ChemAxon
logS-0.08ALOGPS
pKa (Strongest Basic)-8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity20.73 m³·mol⁻¹ChemAxon
Polarizability7.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified0.659 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified2.9 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified3.955 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified8.965 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified1.0547 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified5.405 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified10.811 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified10.415 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified5.933 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified16.611 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified9.229 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified19.248 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0002151
DrugBank IDDB01093
Phenol Explorer Compound IDNot Available
FooDB IDFDB000764
KNApSAcK IDC00053120
Chemspider ID659
KEGG Compound IDC11143
BioCyc IDDMSO
BiGG IDNot Available
Wikipedia LinkDimethyl_sulfoxide
METLIN ID3985
PubChem Compound679
PDB IDNot Available
ChEBI ID28262
References
Synthesis ReferenceGoeb, Andre. Dimethyl sulfoxide. Ger. Offen. (1976), 12 pp.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Vazquez-Landaverde PA, Torres JA, Qian MC: Quantification of trace volatile sulfur compounds in milk by solid-phase microextraction and gas chromatography-pulsed flame photometric detection. J Dairy Sci. 2006 Aug;89(8):2919-27. doi: 10.3168/jds.S0022-0302(06)72564-4. [PubMed:16840607 ]

Enzymes

Enzyme Details
1. Cationic trypsin
General function:
Involved in calcium ion binding
Specific function:
Not Available
Gene Name:
Not Available
Uniprot ID:
P00760
Molecular weight:
25785.0