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Showing metabocard for Dimethyl sulfoxide (HMDB0002151)

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enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:38 UTC
Update Date2023-02-21 17:16:13 UTC
HMDB IDHMDB0002151
Secondary Accession Numbers
  • HMDB02151
Metabolite Identification
Common NameDimethyl sulfoxide
DescriptionDimethyl sulfoxide (DMSO) is a key dipolar aprotic solvent. It is less toxic than other members of this class: dimethylformamide, dimethylacetamide, N-methyl-2-pyrrolidone, HMPA. Dimethyl sulfoxide is the chemical compound (CH3)2SO. This colorless liquid is an important "dipolar aprotic solvent." It is readily miscible in a wide range of organic solvents as well as water. It has a distinctive property of penetrating the skin very readily, allowing the handler to taste it. Some describe it as an "oyster-like" taste, others claim it tastes like garlic. DMSO is also employed as a rinsing agent in the electronics industry and, in its deuterated form (DMSO-d6), is a useful solvent in NMR due to its ability to dissolve a wide range of chemical compounds and its minimal interference with the sample signals. In cryobiology DMSO has been used as a cryoprotectant and is still an important constituent of cryoprotectant vitrification mixtures used to preserve organs, tissues, and cell suspensions. It is particularly important in the freezing and long-term storage of embryonic stem cells and hematopoietic stem cell, which are often frozen in a mixture of 10% DMSO and 90% fetal calf serum. As part of an autologous bone marrow transplant the DMSO is re-infused along with the patient's own hematopoietic stem cell. Dimethyl sulfoxide is a by-product of wood pulping. One of the leading suppliers of DMSO is the Gaylord company in the USA. DMSO is frequently used as solvent in a number of chemical reactions. In particular it is an excellent reaction solvent for SN2 alkylations: it is possible to alkylate indoles with very high yields using potassium hydroxide as the base and a similar reaction also occurs with phenols. DMSO can be reacted with methyl iodide to form a sulfoxonium ion which can be reacted with sodium hydride to form a sulfur ylide. The methyl groups of DMSO are somewhat acidic in character (pKa=35) due to the stabilization of the resultant anions by the sulfoxide group.
Structure
Data?1676999773
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002151 (Dimethyl sulfoxide)


  Mrv1652305271900092D          

  4  3  0  0  0  0            999 V2000
    2.3643    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
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3D MOL for HMDB0002151 (Dimethyl sulfoxide)

HMDB0002151
     RDKit          3D
Dimethyl sulfoxide
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.4604   -0.2517   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533   -0.4142    0.6727 S   0  0  0  0  0  4  0  0  0  0  0  0
   -1.4648    0.2921   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -0.1560    2.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -1.2734   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    0.3629    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.1622   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    1.0613    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    0.7662   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550   -0.5496   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
M  END
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3D SDF for HMDB0002151 (Dimethyl sulfoxide)


  Mrv1652305271900092D          

  4  3  0  0  0  0            999 V2000
    2.3643    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002151

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

> <INCHI_KEY>
IAZDPXIOMUYVGZ-UHFFFAOYSA-N

> <FORMULA>
C2H6OS

> <MOLECULAR_WEIGHT>
78.133

> <EXACT_MASS>
78.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.907572341408355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanesulfinylmethane

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-1.407865647333333

> <ALOGPS_LOGS>
-0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.980512777159161

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
20.7254

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl sulfoxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0002151 (Dimethyl sulfoxide)

HMDB0002151
     RDKit          3D
Dimethyl sulfoxide
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.4604   -0.2517   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533   -0.4142    0.6727 S   0  0  0  0  0  4  0  0  0  0  0  0
   -1.4648    0.2921   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -0.1560    2.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -1.2734   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    0.3629    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.1622   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    1.0613    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    0.7662   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550   -0.5496   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
M  END
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PDB for HMDB0002151 (Dimethyl sulfoxide)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  S   UNK     0       4.413   0.385   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       5.747   1.155   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.080   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.413  -1.155   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0002151 (Dimethyl sulfoxide)

COMPND    HMDB0002151
HETATM    1  C1  UNL     1       1.460  -0.252  -0.227  1.00  0.00           C  
HETATM    2  S1  UNL     1      -0.053  -0.414   0.673  1.00  0.00           S  
HETATM    3  C2  UNL     1      -1.465   0.292  -0.129  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.040  -0.156   2.136  1.00  0.00           O  
HETATM    5  H1  UNL     1       1.874  -1.273  -0.444  1.00  0.00           H  
HETATM    6  H2  UNL     1       2.230   0.363   0.264  1.00  0.00           H  
HETATM    7  H3  UNL     1       1.209   0.162  -1.245  1.00  0.00           H  
HETATM    8  H4  UNL     1      -1.993   1.061   0.462  1.00  0.00           H  
HETATM    9  H5  UNL     1      -1.147   0.766  -1.076  1.00  0.00           H  
HETATM   10  H6  UNL     1      -2.155  -0.550  -0.414  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    4    4
CONECT    3    8    9   10
END
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SMILES for HMDB0002151 (Dimethyl sulfoxide)

CS(C)=O
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INCHI for HMDB0002151 (Dimethyl sulfoxide)

InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
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
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point18.5 °CNot Available
Boiling Point189.00 to 190.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mLNot Available
LogP-1.35HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility65.7 g/LALOGPS
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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+112.64631661259
DarkChem[M-H]-104.11331661259
DeepCCS[M+H]+120.71530932474
DeepCCS[M-H]-118.8630932474
DeepCCS[M-2H]-154.1830932474
DeepCCS[M+Na]+128.24330932474
AllCCS[M+H]+123.832859911
AllCCS[M+H-H2O]+119.532859911
AllCCS[M+NH4]+127.832859911
AllCCS[M+Na]+129.032859911
AllCCS[M-H]-149.432859911
AllCCS[M+Na-2H]-156.332859911
AllCCS[M+HCOO]-163.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.0984 minutes33406817
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid225.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid805.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid339.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid114.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid250.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid75.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid245.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid282.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)648.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid591.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid59.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid788.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid227.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid243.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate679.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA408.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water209.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dimethyl sulfoxideCS(C)=O1472.3Standard polar33892256
Dimethyl sulfoxideCS(C)=O714.3Standard non polar33892256
Dimethyl sulfoxideCS(C)=O646.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Dimethyl sulfoxide EI-B (Non-derivatized)splash10-03fr-9000000000-f0f118841efd8b3297a32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl sulfoxide EI-B (Non-derivatized)splash10-03fs-9000000000-945240052686ea267e2b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl sulfoxide EI-B (Non-derivatized)splash10-03fs-9000000000-378b716bc394172245112017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl sulfoxide EI-B (Non-derivatized)splash10-03fr-9000000000-f0f118841efd8b3297a32018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl sulfoxide EI-B (Non-derivatized)splash10-03fs-9000000000-945240052686ea267e2b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl sulfoxide EI-B (Non-derivatized)splash10-03fs-9000000000-378b716bc394172245112018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyl sulfoxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-9000000000-a87469bb1afda1828bbe2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyl sulfoxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03fr-9000000000-1db858034b22d16465922014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Dimethyl sulfoxide 30V, Positive-QTOFsplash10-0002-9000000000-b96781268f9bbbcb15442021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dimethyl sulfoxide 10V, Positive-QTOFsplash10-004i-9000000000-16f85b2cb3628d8d93582021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dimethyl sulfoxide 35V, Positive-QTOFsplash10-03dj-9000000000-c11b31839f52d556db572021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dimethyl sulfoxide 0V, Positive-QTOFsplash10-004i-9000000000-6fd68fb341597894c9e92021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl sulfoxide 10V, Positive-QTOFsplash10-004i-9000000000-c8f7a9f09c8bb456283c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl sulfoxide 20V, Positive-QTOFsplash10-004i-9000000000-d8d98568ae59afba65e62015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl sulfoxide 40V, Positive-QTOFsplash10-03di-9000000000-e0a36c290f004f302f0b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl sulfoxide 10V, Negative-QTOFsplash10-004i-9000000000-89687ba96456a97fb4862015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl sulfoxide 20V, Negative-QTOFsplash10-01t9-9000000000-04ddc1322b21e4817d572015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl sulfoxide 40V, Negative-QTOFsplash10-0a4i-9000000000-d90c2fed7aad139b406c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl sulfoxide 10V, Negative-QTOFsplash10-004i-9000000000-50c596e219854897fad22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl sulfoxide 20V, Negative-QTOFsplash10-004i-9000000000-50c596e219854897fad22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl sulfoxide 40V, Negative-QTOFsplash10-0bt9-9000000000-102e2e8c382c8f4c19752021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl sulfoxide 10V, Positive-QTOFsplash10-004i-9000000000-28072bae45639cb509432021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl sulfoxide 20V, Positive-QTOFsplash10-03di-9000000000-670c7176bed65aef23f52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl sulfoxide 40V, Positive-QTOFsplash10-03di-9000000000-9ae0f01cd17306d4ecf02021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Cerebrospinal Fluid (CSF)
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Cerebrospinal Fluid (CSF)Detected and Quantified0 - 1.0 uMAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
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
Food Biomarker OntologyNot Available
VMH IDDMSO
MarkerDB IDNot Available
Good Scents IDrw1108491
References
Synthesis ReferenceGoeb, Andre. Dimethyl sulfoxide. Ger. Offen. (1976), 12 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Engelke UF, Tangerman A, Willemsen MA, Moskau D, Loss S, Mudd SH, Wevers RA: Dimethyl sulfone in human cerebrospinal fluid and blood plasma confirmed by one-dimensional (1)H and two-dimensional (1)H-(13)C NMR. NMR Biomed. 2005 Aug;18(5):331-6. [PubMed:15996001 ]

Enzymes

Enzyme Details
1. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
2. Cytochrome P450 2C19
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:
CYP2C19
Uniprot ID:
P33261
Molecular weight:
55944.565
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
3. Cytochrome P450 2D6
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:
CYP2D6
Uniprot ID:
P10635
Molecular weight:
55768.94
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]