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Showing metabocard for 2-Methyl-2-(methyldithio)propanal (HMDB0038889)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:14:20 UTC
Update Date2023-02-21 17:26:44 UTC
HMDB IDHMDB0038889
Secondary Accession Numbers
  • HMDB38889
Metabolite Identification
Common Name2-Methyl-2-(methyldithio)propanal
Description2-Methyl-2-(methyldithio)propanal belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. 2-Methyl-2-(methyldithio)propanal is an aromatic, chocolate, and cocoa tasting compound. Based on a literature review very few articles have been published on 2-Methyl-2-(methyldithio)propanal.
Structure
Data?1677000404
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038889 (2-Methyl-2-(methyldithio)propanal)


  Mrv0541 05061310432D          

  8  7  0  0  0  0            999 V2000
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0038889 (2-Methyl-2-(methyldithio)propanal)

HMDB0038889
     RDKit          3D
2-Methyl-2-(methyldithio)propanal
 18 17  0  0  0  0  0  0  0  0999 V2000
    3.1089   -0.3614   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742   -0.1540   -1.6063 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    1.2322   -0.8062 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    0.4107    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474   -0.4866   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -0.4361    1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976    1.4486    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725    1.2433    1.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265   -0.8746   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -0.9828    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    0.6353   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -0.5930   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -1.4687   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648    0.0028   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -1.1040    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847   -1.1185    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    0.2255    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261    2.3814    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
M  END
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3D SDF for HMDB0038889 (2-Methyl-2-(methyldithio)propanal)


  Mrv0541 05061310432D          

  8  7  0  0  0  0            999 V2000
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038889

> <DATABASE_NAME>
hmdb

> <SMILES>
CSSC(C)(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10OS2/c1-5(2,4-6)8-7-3/h4H,1-3H3

> <INCHI_KEY>
VLBWEJJOETYCSE-UHFFFAOYSA-N

> <FORMULA>
C5H10OS2

> <MOLECULAR_WEIGHT>
150.262

> <EXACT_MASS>
150.017306322

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.578635245105463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2-(methyldisulfanyl)propanal

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.5936801466666666

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.322116814273382

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.430200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-(methyldisulfanyl)propanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038889 (2-Methyl-2-(methyldithio)propanal)

HMDB0038889
     RDKit          3D
2-Methyl-2-(methyldithio)propanal
 18 17  0  0  0  0  0  0  0  0999 V2000
    3.1089   -0.3614   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742   -0.1540   -1.6063 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    1.2322   -0.8062 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    0.4107    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474   -0.4866   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -0.4361    1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976    1.4486    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725    1.2433    1.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265   -0.8746   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -0.9828    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    0.6353   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -0.5930   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -1.4687   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648    0.0028   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -1.1040    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847   -1.1185    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    0.2255    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261    2.3814    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
M  END
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PDB for HMDB0038889 (2-Methyl-2-(methyldithio)propanal)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104   0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.080   2.667   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    7                                                            
CONECT    4    5    6                                                       
CONECT    5    1    2    4    8                                             
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0038889 (2-Methyl-2-(methyldithio)propanal)

COMPND    HMDB0038889
HETATM    1  C1  UNL     1       3.109  -0.361  -0.520  1.00  0.00           C  
HETATM    2  S1  UNL     1       1.674  -0.154  -1.606  1.00  0.00           S  
HETATM    3  S2  UNL     1       0.287   1.232  -0.806  1.00  0.00           S  
HETATM    4  C2  UNL     1      -0.944   0.411   0.248  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.847  -0.487  -0.554  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.239  -0.436   1.322  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.698   1.449   1.003  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.872   1.243   1.255  1.00  0.00           O  
HETATM    9  H1  UNL     1       3.926  -0.875  -1.066  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.840  -0.983   0.363  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.527   0.635  -0.183  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.526  -0.593  -1.620  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.989  -1.469  -0.087  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.865   0.003  -0.596  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.960  -1.104   1.806  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.485  -1.119   0.784  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.316   0.225   2.014  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.226   2.381   1.332  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4
CONECT    4    5    6    7
CONECT    5   12   13   14
CONECT    6   15   16   17
CONECT    7    8    8   18
END
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SMILES for HMDB0038889 (2-Methyl-2-(methyldithio)propanal)

CSSC(C)(C)C=O
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INCHI for HMDB0038889 (2-Methyl-2-(methyldithio)propanal)

InChI=1S/C5H10OS2/c1-5(2,4-6)8-7-3/h4H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(methyldithio)IsobutyraldehydeHMDB
2-Methyl-2-(methyldithio)-propanalHMDB
2-Methyl-2-(methyldithio)propionaldehydeHMDB
alpha-(methyldithio)IsobutyraldehydeHMDB
FEMA 3866HMDB
2-Methyl-2-(methyldisulphanyl)propanalGenerator
Chemical FormulaC5H10OS2
Average Molecular Weight150.262
Monoisotopic Molecular Weight150.017306322
IUPAC Name2-methyl-2-(methyldisulfanyl)propanal
Traditional Name2-methyl-2-(methyldisulfanyl)propanal
CAS Registry Number67952-60-7
SMILES
CSSC(C)(C)C=O
InChI Identifier
InChI=1S/C5H10OS2/c1-5(2,4-6)8-7-3/h4H,1-3H3
InChI KeyVLBWEJJOETYCSE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Sulfenyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point80.00 to 83.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point46.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.234 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.1 g/LALOGPS
logP1.83ALOGPS
logP1.59ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.43 m³·mol⁻¹ChemAxon
Polarizability15.58 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]+132.40931661259
DarkChem[M-H]-125.56131661259
DeepCCS[M+H]+130.99930932474
DeepCCS[M-H]-128.52130932474
DeepCCS[M-2H]-164.90130932474
DeepCCS[M+Na]+139.46730932474
AllCCS[M+H]+128.932859911
AllCCS[M+H-H2O]+125.132859911
AllCCS[M+NH4]+132.432859911
AllCCS[M+Na]+133.532859911
AllCCS[M-H]-135.632859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-142.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-2-(methyldithio)propanalCSSC(C)(C)C=O1612.0Standard polar33892256
2-Methyl-2-(methyldithio)propanalCSSC(C)(C)C=O1127.3Standard non polar33892256
2-Methyl-2-(methyldithio)propanalCSSC(C)(C)C=O1106.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-2-(methyldithio)propanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9300000000-1dacffad19a41ee748e12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-2-(methyldithio)propanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-(methyldithio)propanal 10V, Positive-QTOFsplash10-0udi-0900000000-4b34ae74aac60ef3848a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-(methyldithio)propanal 20V, Positive-QTOFsplash10-0fl0-9600000000-bfb404bd8d7d6787c0202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-(methyldithio)propanal 40V, Positive-QTOFsplash10-05i3-9200000000-e7617c711ffc8648d9802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-(methyldithio)propanal 10V, Negative-QTOFsplash10-0002-2900000000-f6f9d39db3799ab2dbb32016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-(methyldithio)propanal 20V, Negative-QTOFsplash10-0udl-8900000000-ffe56a46df3453ec84342016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-(methyldithio)propanal 40V, Negative-QTOFsplash10-0fri-9200000000-0aec456c0584abb6835c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-(methyldithio)propanal 10V, Negative-QTOFsplash10-004i-9000000000-899154da54d05eaf48072021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-(methyldithio)propanal 20V, Negative-QTOFsplash10-0002-9000000000-9a9febbd23347caf77d82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-(methyldithio)propanal 40V, Negative-QTOFsplash10-004i-9000000000-1d58e6810a052e42af362021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-(methyldithio)propanal 10V, Positive-QTOFsplash10-0zi0-4900000000-8839beb5f5528effdcb72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-(methyldithio)propanal 20V, Positive-QTOFsplash10-004i-9000000000-aca2ed501876a30681c62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-(methyldithio)propanal 40V, Positive-QTOFsplash10-002f-9000000000-9b8fa07ef6e6201939212021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018351
KNApSAcK IDNot Available
Chemspider ID95668
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound106217
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1131191
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .