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Showing metabocard for Methyl isopentyl disulfide (HMDB0032408)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:39 UTC
Update Date2023-02-21 17:22:05 UTC
HMDB IDHMDB0032408
Secondary Accession Numbers
  • HMDB32408
Metabolite Identification
Common NameMethyl isopentyl disulfide
DescriptionMethyl isopentyl disulfide, also known as 2,3-dimethyl-4,5-dithiahexane or disulfide, methyl 3-methylbutyl, 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. Based on a literature review very few articles have been published on Methyl isopentyl disulfide.
Structure
Data?1677000125
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032408 (Methyl isopentyl disulfide)


  Mrv0541 05061306302D          

  8  7  0  0  0  0            999 V2000
    4.3974   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    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
    2.9684   -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
    3.6829    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
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  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 HMDB0032408 (Methyl isopentyl disulfide)

HMDB0032408
     RDKit          3D
Methyl isopentyl disulfide
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.9350    0.7644    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    1.3056    0.3170 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    0.3458   -1.3452 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -1.2260   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -0.9991    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -0.2667   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    1.1037   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -0.1289    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387    1.1527    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130   -0.3430    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    1.2552   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -1.8693   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -1.8569   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670   -1.9927    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242   -0.3895    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -0.9044   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271    1.7300   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    1.6448   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328    1.0330   -2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    0.3476    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -1.1672    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957    0.4609    1.4140 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
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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3D SDF for HMDB0032408 (Methyl isopentyl disulfide)


  Mrv0541 05061306302D          

  8  7  0  0  0  0            999 V2000
    4.3974   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    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
    2.9684   -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
    3.6829    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
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  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>
HMDB0032408

> <DATABASE_NAME>
hmdb

> <SMILES>
CSSCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H14S2/c1-6(2)4-5-8-7-3/h6H,4-5H2,1-3H3

> <INCHI_KEY>
XTTOMWDBKHINLK-UHFFFAOYSA-N

> <FORMULA>
C6H14S2

> <MOLECULAR_WEIGHT>
150.305

> <EXACT_MASS>
150.053691828

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.845506406210678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-1-(methyldisulfanyl)butane

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.935349542

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.5416

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1-(methyldisulfanyl)butane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032408 (Methyl isopentyl disulfide)

HMDB0032408
     RDKit          3D
Methyl isopentyl disulfide
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.9350    0.7644    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    1.3056    0.3170 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    0.3458   -1.3452 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -1.2260   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -0.9991    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -0.2667   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    1.1037   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -0.1289    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387    1.1527    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130   -0.3430    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    1.2552   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -1.8693   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -1.8569   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670   -1.9927    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242   -0.3895    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -0.9044   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271    1.7300   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    1.6448   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328    1.0330   -2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    0.3476    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -1.1672    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957    0.4609    1.4140 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
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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PDB for HMDB0032408 (Methyl isopentyl 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       8.208  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.875   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.541  -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  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       2.874  -0.770   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    1    2    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 HMDB0032408 (Methyl isopentyl disulfide)

COMPND    HMDB0032408
HETATM    1  C1  UNL     1       3.935   0.764   0.326  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.196   1.306   0.317  1.00  0.00           S  
HETATM    3  S2  UNL     1       1.276   0.346  -1.345  1.00  0.00           S  
HETATM    4  C2  UNL     1       0.605  -1.226  -0.817  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.548  -0.999   0.123  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.698  -0.267  -0.497  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.383   1.104  -1.008  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.763  -0.129   0.599  1.00  0.00           C  
HETATM    9  H1  UNL     1       4.439   1.153   1.256  1.00  0.00           H  
HETATM   10  H2  UNL     1       4.013  -0.343   0.270  1.00  0.00           H  
HETATM   11  H3  UNL     1       4.477   1.255  -0.512  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.367  -1.869  -0.302  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.277  -1.857  -1.694  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.867  -1.993   0.548  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.224  -0.390   1.018  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.129  -0.904  -1.311  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.327   1.730  -1.054  1.00  0.00           H  
HETATM   18  H10 UNL     1      -0.665   1.645  -0.362  1.00  0.00           H  
HETATM   19  H11 UNL     1      -1.033   1.033  -2.070  1.00  0.00           H  
HETATM   20  H12 UNL     1      -3.693   0.348   0.197  1.00  0.00           H  
HETATM   21  H13 UNL     1      -2.959  -1.167   0.968  1.00  0.00           H  
HETATM   22  H14 UNL     1      -2.296   0.461   1.414  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4
CONECT    4    5   12   13
CONECT    5    6   14   15
CONECT    6    7    8   16
CONECT    7   17   18   19
CONECT    8   20   21   22
END
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SMILES for HMDB0032408 (Methyl isopentyl disulfide)

CSSCCC(C)C
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INCHI for HMDB0032408 (Methyl isopentyl disulfide)

InChI=1S/C6H14S2/c1-6(2)4-5-8-7-3/h6H,4-5H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl isopentyl disulphideGenerator
2,3-Dimethyl-4,5-dithiahexaneHMDB
2-Methyl-5,6-dithiaheptaneHMDB
Disulfide, methyl 3-methylbutylHMDB
Isoamyl methyl disulfideHMDB
Isopentyl methyl disulfideHMDB
Methyl I-amyl disulfideHMDB
3-Methyl-1-(methyldisulphanyl)butaneHMDB
Chemical FormulaC6H14S2
Average Molecular Weight150.305
Monoisotopic Molecular Weight150.053691828
IUPAC Name3-methyl-1-(methyldisulfanyl)butane
Traditional Name3-methyl-1-(methyldisulfanyl)butane
CAS Registry Number72437-56-0
SMILES
CSSCCC(C)C
InChI Identifier
InChI=1S/C6H14S2/c1-6(2)4-5-8-7-3/h6H,4-5H2,1-3H3
InChI KeyXTTOMWDBKHINLK-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 effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.094 g/LALOGPS
logP3.16ALOGPS
logP2.94ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.54 m³·mol⁻¹ChemAxon
Polarizability17.85 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]+132.46531661259
DarkChem[M-H]-128.40931661259
DeepCCS[M+H]+133.9430932474
DeepCCS[M-H]-131.86630932474
DeepCCS[M-2H]-167.5330932474
DeepCCS[M+Na]+142.33230932474
AllCCS[M+H]+130.432859911
AllCCS[M+H-H2O]+126.632859911
AllCCS[M+NH4]+134.032859911
AllCCS[M+Na]+135.132859911
AllCCS[M-H]-141.332859911
AllCCS[M+Na-2H]-144.732859911
AllCCS[M+HCOO]-148.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl isopentyl disulfideCSSCCC(C)C1405.8Standard polar33892256
Methyl isopentyl disulfideCSSCCC(C)C1085.6Standard non polar33892256
Methyl isopentyl disulfideCSSCCC(C)C1096.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl isopentyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-e977be286daf307e41aa2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl isopentyl disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl isopentyl 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 - Methyl isopentyl disulfide 10V, Positive-QTOFsplash10-0udi-2900000000-1b2063848075d1964cc72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isopentyl disulfide 20V, Positive-QTOFsplash10-0fk9-9500000000-c9a435771fb0c9a9ff9b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isopentyl disulfide 40V, Positive-QTOFsplash10-0a4i-9000000000-c1851919508d09ab228d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isopentyl disulfide 10V, Negative-QTOFsplash10-0002-5900000000-4745f7f1dbfdc10c8ac82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isopentyl disulfide 20V, Negative-QTOFsplash10-0f6y-9400000000-011897893ffb2d2ef17c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isopentyl disulfide 40V, Negative-QTOFsplash10-0f6x-9200000000-3a8ecb049df95afbf7102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isopentyl disulfide 10V, Negative-QTOFsplash10-0udi-4900000000-96a18a09311d84b81a112021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isopentyl disulfide 20V, Negative-QTOFsplash10-0002-9000000000-8c3aec3126028aeebf2e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isopentyl disulfide 40V, Negative-QTOFsplash10-004i-9000000000-1d58e6810a052e42af362021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isopentyl disulfide 10V, Positive-QTOFsplash10-0udi-6900000000-149c80b2a9ec1e19d4032021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isopentyl disulfide 20V, Positive-QTOFsplash10-014i-9100000000-dc5408023a5ac5b7e6172021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl isopentyl disulfide 40V, Positive-QTOFsplash10-00ke-9000000000-45be7f5963698067152c2021-09-24Wishart 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
  • 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 IDFDB009843
KNApSAcK IDNot Available
Chemspider ID465554
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound534377
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .