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Showing metabocard for Ethyl isopropyl disulfide (HMDB0033054)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:29 UTC
Update Date2023-02-21 17:23:02 UTC
HMDB IDHMDB0033054
Secondary Accession Numbers
  • HMDB33054
Metabolite Identification
Common NameEthyl isopropyl disulfide
DescriptionEthyl isopropyl disulfide 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. Ethyl isopropyl disulfide has been detected, but not quantified in, several different foods, such as garden onion (var.), onion-family vegetables, welsh onions (Allium fistulosum), red onion, and garden onions (Allium cepa). This could make ethyl isopropyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl isopropyl disulfide.
Structure
Data?1677000182
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033054 (Ethyl isopropyl disulfide)


  Mrv0541 05061306532D          

  7  6  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   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
    1.5395    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for HMDB0033054 (Ethyl isopropyl disulfide)

HMDB0033054
     RDKit          3D
Ethyl isopropyl disulfide
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.3320    0.3523    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -0.9160    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -1.0059   -0.8926 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    0.6848   -0.5070 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -0.0037    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    1.1381    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -0.7060   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    0.9366   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648    1.0138    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727    0.1194   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -1.7726    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -0.9016    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405   -0.6914    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    0.7849    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    1.7062    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    1.8394   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -1.4580   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -1.1860   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    0.0658   -1.6410 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
  5  6  1  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
M  END
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3D SDF for HMDB0033054 (Ethyl isopropyl disulfide)


  Mrv0541 05061306532D          

  7  6  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   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
    1.5395    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033054

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSSC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C5H12S2/c1-4-6-7-5(2)3/h5H,4H2,1-3H3

> <INCHI_KEY>
PUUCPZKSTXFGOC-UHFFFAOYSA-N

> <FORMULA>
C5H12S2

> <MOLECULAR_WEIGHT>
136.279

> <EXACT_MASS>
136.038041764

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.790646822382714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(ethyldisulfanyl)propane

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.4029738963333336

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
40.979800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(ethyldisulfanyl)propane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033054 (Ethyl isopropyl disulfide)

HMDB0033054
     RDKit          3D
Ethyl isopropyl disulfide
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.3320    0.3523    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -0.9160    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -1.0059   -0.8926 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    0.6848   -0.5070 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -0.0037    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    1.1381    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -0.7060   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    0.9366   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648    1.0138    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727    0.1194   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -1.7726    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -0.9016    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405   -0.6914    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    0.7849    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    1.7062    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    1.8394   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -1.4580   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -1.1860   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    0.0658   -1.6410 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
  5  6  1  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
M  END
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PDB for HMDB0033054 (Ethyl isopropyl disulfide)

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      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       2.874   0.770   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    1    6                                                       
CONECT    5    2    3    7                                                  
CONECT    6    4    7                                                       
CONECT    7    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0033054 (Ethyl isopropyl disulfide)

COMPND    HMDB0033054
HETATM    1  C1  UNL     1       3.332   0.352   0.030  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.538  -0.916   0.321  1.00  0.00           C  
HETATM    3  S1  UNL     1       1.207  -1.006  -0.893  1.00  0.00           S  
HETATM    4  S2  UNL     1      -0.049   0.685  -0.507  1.00  0.00           S  
HETATM    5  C3  UNL     1      -1.558  -0.004   0.241  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.471   1.138   0.672  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.287  -0.706  -0.899  1.00  0.00           C  
HETATM    8  H1  UNL     1       2.890   0.937  -0.803  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.365   1.014   0.922  1.00  0.00           H  
HETATM   10  H3  UNL     1       4.373   0.119  -0.282  1.00  0.00           H  
HETATM   11  H4  UNL     1       3.231  -1.773   0.171  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.175  -0.902   1.364  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.340  -0.691   1.070  1.00  0.00           H  
HETATM   14  H7  UNL     1      -3.498   0.785   0.860  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.033   1.706   1.509  1.00  0.00           H  
HETATM   16  H9  UNL     1      -2.495   1.839  -0.196  1.00  0.00           H  
HETATM   17  H10 UNL     1      -1.617  -1.458  -1.378  1.00  0.00           H  
HETATM   18  H11 UNL     1      -3.215  -1.186  -0.561  1.00  0.00           H  
HETATM   19  H12 UNL     1      -2.548   0.066  -1.641  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4
CONECT    4    5
CONECT    5    6    7   13
CONECT    6   14   15   16
CONECT    7   17   18   19
END
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SMILES for HMDB0033054 (Ethyl isopropyl disulfide)

CCSSC(C)C
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INCHI for HMDB0033054 (Ethyl isopropyl disulfide)

InChI=1S/C5H12S2/c1-4-6-7-5(2)3/h5H,4H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl isopropyl disulphideGenerator
Ethyl 1-methylethyl disulfide, 9ciHMDB
2-(Ethyldisulphanyl)propaneGenerator
Chemical FormulaC5H12S2
Average Molecular Weight136.279
Monoisotopic Molecular Weight136.038041764
IUPAC Name2-(ethyldisulfanyl)propane
Traditional Name2-(ethyldisulfanyl)propane
CAS Registry Number53966-36-2
SMILES
CCSSC(C)C
InChI Identifier
InChI=1S/C5H12S2/c1-4-6-7-5(2)3/h5H,4H2,1-3H3
InChI KeyPUUCPZKSTXFGOC-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
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point161.96 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility139 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.180 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP2.92ALOGPS
logP2.4ChemAxon
logS-2.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity40.98 m³·mol⁻¹ChemAxon
Polarizability15.79 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]+127.95631661259
DarkChem[M-H]-123.35431661259
DeepCCS[M+H]+132.91730932474
DeepCCS[M-H]-130.99730932474
DeepCCS[M-2H]-166.56930932474
DeepCCS[M+Na]+141.15330932474
AllCCS[M+H]+127.632859911
AllCCS[M+H-H2O]+123.832859911
AllCCS[M+NH4]+131.232859911
AllCCS[M+Na]+132.232859911
AllCCS[M-H]-137.832859911
AllCCS[M+Na-2H]-141.932859911
AllCCS[M+HCOO]-146.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl isopropyl disulfideCCSSC(C)C1234.9Standard polar33892256
Ethyl isopropyl disulfideCCSSC(C)C944.8Standard non polar33892256
Ethyl isopropyl disulfideCCSSC(C)C982.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl isopropyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-e7a7d562ef278784266f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl isopropyl disulfide 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 - Ethyl isopropyl disulfide 10V, Positive-QTOFsplash10-002r-8900000000-9bc33e204ba63aa716bf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl disulfide 20V, Positive-QTOFsplash10-0006-9300000000-f861e70b5344a3dcf4422016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl disulfide 40V, Positive-QTOFsplash10-004l-9000000000-7d1f8d83d7617b6f7d742016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl disulfide 10V, Negative-QTOFsplash10-0a4r-3900000000-7807b7659f4eacdd71612016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl disulfide 20V, Negative-QTOFsplash10-0c29-9100000000-3abe12b029974a59f2642016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl disulfide 40V, Negative-QTOFsplash10-054o-9300000000-366bba452544a2902e032016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl disulfide 10V, Negative-QTOFsplash10-08fr-9100000000-650804aa3f8e7d809bdd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl disulfide 20V, Negative-QTOFsplash10-0a4i-9000000000-6a020dccd5545d8bfae72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl disulfide 40V, Negative-QTOFsplash10-0a4i-9000000000-c15dfb635a6f228d8b7f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl disulfide 10V, Positive-QTOFsplash10-0a6r-9800000000-641498cffb05e519b86f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl disulfide 20V, Positive-QTOFsplash10-03fu-9000000000-bc1d87fd2fe4cc2a8b312021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isopropyl disulfide 40V, Positive-QTOFsplash10-03fr-9000000000-fc950d2d538ea55ce7bb2021-09-23Wishart 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
  • Membrane
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 IDFDB011047
KNApSAcK IDNot Available
Chemspider ID454881
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound521477
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1630921
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.. .