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Showing metabocard for Methyl 3-methyl-1-butenyl disulfide (HMDB0038890)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:14:22 UTC
Update Date2023-02-21 17:26:45 UTC
HMDB IDHMDB0038890
Secondary Accession Numbers
  • HMDB38890
Metabolite Identification
Common NameMethyl 3-methyl-1-butenyl disulfide
DescriptionMethyl 3-methyl-1-butenyl disulfide belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl). Based on a literature review very few articles have been published on Methyl 3-methyl-1-butenyl disulfide.
Structure
Data?1677000405
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038890 (Methyl 3-methyl-1-butenyl disulfide)


  Mrv0541 02241208332D          

  8  7  0  0  0  0            999 V2000
   -2.1432    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    0.6177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0038890 (Methyl 3-methyl-1-butenyl disulfide)

HMDB0038890
     RDKit          3D
Methyl 3-methyl-1-butenyl disulfide
 20 19  0  0  0  0  0  0  0  0999 V2000
    4.1350   -1.2936    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -0.6855   -1.4033 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.9294   -1.0516 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    0.2312   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    0.6889   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939    0.1257   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    1.2617   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   -0.3863    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489   -1.1136    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -2.3771    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067   -0.7406    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502   -0.6097   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    1.5298    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -0.6616   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819    1.3101    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747    1.1596   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    2.2510   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927    0.1919    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -0.3232    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -1.4881    1.4392 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  2  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
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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3D SDF for HMDB0038890 (Methyl 3-methyl-1-butenyl disulfide)


  Mrv0541 02241208332D          

  8  7  0  0  0  0            999 V2000
   -2.1432    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    0.6177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038890

> <DATABASE_NAME>
hmdb

> <SMILES>
CSS\C=C\C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12S2/c1-6(2)4-5-8-7-3/h4-6H,1-3H3/b5-4+

> <INCHI_KEY>
NNYHMALQRVQTNK-SNAWJCMRSA-N

> <FORMULA>
C6H12S2

> <MOLECULAR_WEIGHT>
148.289

> <EXACT_MASS>
148.038041764

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.790926824742122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-3-methyl-1-(methyldisulfanyl)but-1-ene

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.8189751553333338

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.6725

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-3-methyl-1-(methyldisulfanyl)but-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038890 (Methyl 3-methyl-1-butenyl disulfide)

HMDB0038890
     RDKit          3D
Methyl 3-methyl-1-butenyl disulfide
 20 19  0  0  0  0  0  0  0  0999 V2000
    4.1350   -1.2936    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -0.6855   -1.4033 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.9294   -1.0516 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    0.2312   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    0.6889   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939    0.1257   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    1.2617   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   -0.3863    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489   -1.1136    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -2.3771    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067   -0.7406    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502   -0.6097   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    1.5298    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -0.6616   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819    1.3101    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747    1.1596   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    2.2510   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927    0.1919    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -0.3232    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -1.4881    1.4392 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  2  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
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0038890 (Methyl 3-methyl-1-butenyl disulfide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.001   1.153   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.333   1.153   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -1.156   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001   0.384   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       1.335   1.153   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       2.669   0.384   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       4.001   1.156   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0038890 (Methyl 3-methyl-1-butenyl disulfide)

COMPND    HMDB0038890
HETATM    1  C1  UNL     1       4.135  -1.294   0.192  1.00  0.00           C  
HETATM    2  S1  UNL     1       3.592  -0.685  -1.403  1.00  0.00           S  
HETATM    3  S2  UNL     1       2.254   0.929  -1.052  1.00  0.00           S  
HETATM    4  C2  UNL     1       0.609   0.231  -0.945  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.323   0.689  -0.124  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.694   0.126  -0.019  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.674   1.262  -0.324  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.017  -0.386   1.354  1.00  0.00           C  
HETATM    9  H1  UNL     1       5.249  -1.114   0.255  1.00  0.00           H  
HETATM   10  H2  UNL     1       4.009  -2.377   0.336  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.707  -0.741   1.049  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.350  -0.610  -1.580  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.046   1.530   0.503  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.899  -0.662  -0.741  1.00  0.00           H  
HETATM   15  H7  UNL     1      -3.482   1.310   0.438  1.00  0.00           H  
HETATM   16  H8  UNL     1      -3.075   1.160  -1.363  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.158   2.251  -0.273  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.593   0.192   2.173  1.00  0.00           H  
HETATM   19  H11 UNL     1      -3.140  -0.323   1.461  1.00  0.00           H  
HETATM   20  H12 UNL     1      -1.805  -1.488   1.439  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4
CONECT    4    5    5   12
CONECT    5    6   13
CONECT    6    7    8   14
CONECT    7   15   16   17
CONECT    8   18   19   20
END
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SMILES for HMDB0038890 (Methyl 3-methyl-1-butenyl disulfide)

CSS\C=C\C(C)C
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INCHI for HMDB0038890 (Methyl 3-methyl-1-butenyl disulfide)

InChI=1S/C6H12S2/c1-6(2)4-5-8-7-3/h4-6H,1-3H3/b5-4+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl 3-methyl-1-butenyl disulphideGenerator
2-Methyl-5,6-dithia-3-hepteneHMDB
FEMA 3865HMDB
(1E)-3-Methyl-1-(methyldisulphanyl)but-1-eneGenerator
Chemical FormulaC6H12S2
Average Molecular Weight148.289
Monoisotopic Molecular Weight148.038041764
IUPAC Name(1E)-3-methyl-1-(methyldisulfanyl)but-1-ene
Traditional Name(1E)-3-methyl-1-(methyldisulfanyl)but-1-ene
CAS Registry NumberNot Available
SMILES
CSS\C=C\C(C)C
InChI Identifier
InChI=1S/C6H12S2/c1-6(2)4-5-8-7-3/h4-6H,1-3H3/b5-4+
InChI KeyNNYHMALQRVQTNK-SNAWJCMRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassNot Available
Direct ParentOrganic disulfides
Alternative Parents
Substituents
  • Organic disulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
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 Solubility0.34 g/LALOGPS
logP3.22ALOGPS
logP2.82ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.67 m³·mol⁻¹ChemAxon
Polarizability16.79 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]+134.98431661259
DarkChem[M-H]-128.95531661259
DeepCCS[M+H]+132.81330932474
DeepCCS[M-H]-130.38230932474
DeepCCS[M-2H]-166.70530932474
DeepCCS[M+Na]+141.58930932474
AllCCS[M+H]+130.132859911
AllCCS[M+H-H2O]+126.232859911
AllCCS[M+NH4]+133.832859911
AllCCS[M+Na]+134.932859911
AllCCS[M-H]-138.532859911
AllCCS[M+Na-2H]-141.832859911
AllCCS[M+HCOO]-145.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl 3-methyl-1-butenyl disulfideCSS\C=C\C(C)C1432.8Standard polar33892256
Methyl 3-methyl-1-butenyl disulfideCSS\C=C\C(C)C1079.3Standard non polar33892256
Methyl 3-methyl-1-butenyl disulfideCSS\C=C\C(C)C1092.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 3-methyl-1-butenyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9200000000-35518c0072e53598b0d02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 3-methyl-1-butenyl 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 3-methyl-1-butenyl disulfide 10V, Negative-QTOFsplash10-0002-1900000000-7bdd77f0bebdb7a31eb22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-methyl-1-butenyl disulfide 20V, Negative-QTOFsplash10-0f6y-9400000000-411ebe2bcb72dcc776d72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-methyl-1-butenyl disulfide 40V, Negative-QTOFsplash10-0kc7-9100000000-3e5a0945536520e559ce2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-methyl-1-butenyl disulfide 10V, Negative-QTOFsplash10-0002-9300000000-d97868be6f7c9a240ede2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-methyl-1-butenyl disulfide 20V, Negative-QTOFsplash10-0002-9000000000-385b90cdf936a94f17492021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-methyl-1-butenyl disulfide 40V, Negative-QTOFsplash10-004i-9000000000-1d58e6810a052e42af362021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-methyl-1-butenyl disulfide 10V, Positive-QTOFsplash10-0002-2900000000-a48ebff4c6bc947320e82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-methyl-1-butenyl disulfide 20V, Positive-QTOFsplash10-0uxs-7900000000-fcf68924ee4b841d33312017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-methyl-1-butenyl disulfide 40V, Positive-QTOFsplash10-0pvi-9000000000-f6086c94a1f426f3247d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-methyl-1-butenyl disulfide 10V, Positive-QTOFsplash10-0udi-4900000000-2a32467c6cf4cab23bd12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-methyl-1-butenyl disulfide 20V, Positive-QTOFsplash10-0ktf-9300000000-8fa3a378e048269a86c12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-methyl-1-butenyl disulfide 40V, Positive-QTOFsplash10-0a4i-9000000000-f0baab19b9af982125412021-09-24Wishart 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 IDFDB018352
KNApSAcK IDNot Available
Chemspider ID30777301
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71587664
PDB IDNot Available
ChEBI ID173629
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .