Showing metabocard for Dimethyl sulfoxide (MMDBc0030313)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:02:59 UTC
Update Date2022-08-31 17:43:33 UTC
Metabolite IDMMDBc0030313
Metabolite Identification
Common NameDimethyl sulfoxide
DescriptionDimethyl sulfoxide is a highly polar organic liquid, that is used widely as a chemical solvent. Because of its ability to penetrate biological membranes, it is used as a vehicle for topical application of pharmaceuticals. It is also used to protect tissue during cryopreservation. Because of its high boiling point (189
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f121c00eb48>


  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 #<Metabolite:0x00007f121c00eb48>

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 #<Metabolite:0x00007f121c00eb48>


  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>
MMDBc0030313

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007f121c00eb48>

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 #<Metabolite:0x00007f121c00eb48>

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 #<Metabolite:0x00007f121c00eb48>

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 #<Metabolite:0x00007f121c00eb48>

CS(C)=O
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INCHI for #<Metabolite:0x00007f121c00eb48>

InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
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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
Molecular FormulaC2H6OS
Average Mass78.133
Monoisotopic Mass78.013935504
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