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Showing metabocard for 2,3-Butanedithiol (HMDB0031157)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:21 UTC
Update Date2022-03-07 02:52:51 UTC
HMDB IDHMDB0031157
Secondary Accession Numbers
  • HMDB31157
Metabolite Identification
Common Name2,3-Butanedithiol
Description2,3-Butanedithiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 2,3-Butanedithiol is a beefy and meaty tasting compound. Based on a literature review very few articles have been published on 2,3-Butanedithiol.
Structure
Data?1563862089
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031157 (2,3-Butanedithiol)


  Mrv0541 05061305462D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for HMDB0031157 (2,3-Butanedithiol)

HMDB0031157
     RDKit          3D
2,3-Butanedithiol
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.4638   -0.9378    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    0.2107    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    1.7048    0.5191 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973    0.4023   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -0.7351   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    1.8890    0.1367 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -1.9274    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -0.8921   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -0.8307    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219    0.0273    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    1.8516   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    0.5861   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   -0.5882   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831   -1.7301   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -0.8079    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    1.7775    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
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3D SDF for HMDB0031157 (2,3-Butanedithiol)


  Mrv0541 05061305462D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031157

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(S)C(C)S

> <INCHI_IDENTIFIER>
InChI=1S/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3

> <INCHI_KEY>
TWWSEEHCVDRRRI-UHFFFAOYSA-N

> <FORMULA>
C4H10S2

> <MOLECULAR_WEIGHT>
122.252

> <EXACT_MASS>
122.0223917

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.764355519420413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-2,3-dithiol

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.763746372

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.452001495457635

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.681077231724181

> <JCHEM_PKA_STRONGEST_BASIC>
-9.703518701785434

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
35.7008

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butane-2,3-dithiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031157 (2,3-Butanedithiol)

HMDB0031157
     RDKit          3D
2,3-Butanedithiol
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.4638   -0.9378    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    0.2107    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    1.7048    0.5191 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973    0.4023   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -0.7351   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    1.8890    0.1367 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -1.9274    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -0.8921   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -0.8307    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219    0.0273    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    1.8516   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    0.5861   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   -0.5882   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831   -1.7301   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -0.8079    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    1.7775    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0031157 (2,3-Butanedithiol)

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       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   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   0.000   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       3.850   1.334   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    4    5                                                  
CONECT    4    2    3    6                                                  
CONECT    5    3                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031157 (2,3-Butanedithiol)

COMPND    HMDB0031157
HETATM    1  C1  UNL     1       1.464  -0.938   0.111  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.605   0.211   0.496  1.00  0.00           C  
HETATM    3  S1  UNL     1       1.634   1.705   0.519  1.00  0.00           S  
HETATM    4  C3  UNL     1      -0.597   0.402  -0.379  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.539  -0.735  -0.421  1.00  0.00           C  
HETATM    6  S2  UNL     1      -1.493   1.889   0.137  1.00  0.00           S  
HETATM    7  H1  UNL     1       1.037  -1.927   0.397  1.00  0.00           H  
HETATM    8  H2  UNL     1       1.743  -0.892  -0.968  1.00  0.00           H  
HETATM    9  H3  UNL     1       2.437  -0.831   0.670  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.222   0.027   1.542  1.00  0.00           H  
HETATM   11  H5  UNL     1       2.167   1.852  -0.791  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.221   0.586  -1.416  1.00  0.00           H  
HETATM   13  H7  UNL     1      -2.231  -0.588  -1.279  1.00  0.00           H  
HETATM   14  H8  UNL     1      -1.083  -1.730  -0.550  1.00  0.00           H  
HETATM   15  H9  UNL     1      -2.198  -0.808   0.482  1.00  0.00           H  
HETATM   16  H10 UNL     1      -1.945   1.778   1.451  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4   10
CONECT    3   11
CONECT    4    5    6   12
CONECT    5   13   14   15
CONECT    6   16
END
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SMILES for HMDB0031157 (2,3-Butanedithiol)

CC(S)C(C)S
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INCHI for HMDB0031157 (2,3-Butanedithiol)

InChI=1S/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3-DimercaptobutaneHMDB
FEMA 3477HMDB
Chemical FormulaC4H10S2
Average Molecular Weight122.252
Monoisotopic Molecular Weight122.0223917
IUPAC Namebutane-2,3-dithiol
Traditional Namebutane-2,3-dithiol
CAS Registry Number4532-64-3
SMILES
CC(S)C(C)S
InChI Identifier
InChI=1S/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3
InChI KeyTWWSEEHCVDRRRI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point86.00 to 87.00 °C. @ 50.00 mm HgThe Good Scents Company Information System
Water Solubility1761 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.004 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.34 g/LALOGPS
logP1.63ALOGPS
logP1.76ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.68ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.7 m³·mol⁻¹ChemAxon
Polarizability13.76 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]+123.66631661259
DarkChem[M-H]-118.74531661259
DeepCCS[M+H]+129.3130932474
DeepCCS[M-H]-127.23130932474
DeepCCS[M-2H]-162.75630932474
DeepCCS[M+Na]+137.48630932474
AllCCS[M+H]+127.632859911
AllCCS[M+H-H2O]+123.532859911
AllCCS[M+NH4]+131.432859911
AllCCS[M+Na]+132.532859911
AllCCS[M-H]-140.432859911
AllCCS[M+Na-2H]-145.232859911
AllCCS[M+HCOO]-150.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-ButanedithiolCC(S)C(C)S1351.2Standard polar33892256
2,3-ButanedithiolCC(S)C(C)S906.9Standard non polar33892256
2,3-ButanedithiolCC(S)C(C)S946.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,3-Butanedithiol,1TMS,isomer #1CC(S)C(C)S[Si](C)(C)C1174.0Semi standard non polar33892256
2,3-Butanedithiol,1TMS,isomer #1CC(S)C(C)S[Si](C)(C)C1097.2Standard non polar33892256
2,3-Butanedithiol,2TMS,isomer #1CC(S[Si](C)(C)C)C(C)S[Si](C)(C)C1319.2Semi standard non polar33892256
2,3-Butanedithiol,2TMS,isomer #1CC(S[Si](C)(C)C)C(C)S[Si](C)(C)C1314.2Standard non polar33892256
2,3-Butanedithiol,1TBDMS,isomer #1CC(S)C(C)S[Si](C)(C)C(C)(C)C1401.7Semi standard non polar33892256
2,3-Butanedithiol,1TBDMS,isomer #1CC(S)C(C)S[Si](C)(C)C(C)(C)C1349.2Standard non polar33892256
2,3-Butanedithiol,2TBDMS,isomer #1CC(S[Si](C)(C)C(C)(C)C)C(C)S[Si](C)(C)C(C)(C)C1817.5Semi standard non polar33892256
2,3-Butanedithiol,2TBDMS,isomer #1CC(S[Si](C)(C)C(C)(C)C)C(C)S[Si](C)(C)C(C)(C)C1808.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Butanedithiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-01w0-9200000000-69a8ca8898206ade4c382017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Butanedithiol 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 - 2,3-Butanedithiol 10V, Positive-QTOFsplash10-00di-4900000000-c156ac660ec54b4ac4ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Butanedithiol 20V, Positive-QTOFsplash10-00di-2900000000-1c35340629d20e98eb282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Butanedithiol 40V, Positive-QTOFsplash10-0a4i-9000000000-a6093de29ebb8f3c505f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Butanedithiol 10V, Negative-QTOFsplash10-00di-6900000000-0471895caa25a8c77f062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Butanedithiol 20V, Negative-QTOFsplash10-00dr-9600000000-912d3c7d4fc219b643d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Butanedithiol 40V, Negative-QTOFsplash10-0f8i-9200000000-e1ef4934ecc5dffd53b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Butanedithiol 10V, Negative-QTOFsplash10-00di-0900000000-c6c90ee53e3ecbfbad512021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Butanedithiol 20V, Negative-QTOFsplash10-00di-3900000000-b6e9dbf8e1ba496c9a382021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Butanedithiol 40V, Negative-QTOFsplash10-05gi-9600000000-601b80b81672170476822021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Butanedithiol 10V, Positive-QTOFsplash10-000i-9300000000-becc5e1eb6ca9363ef7e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Butanedithiol 20V, Positive-QTOFsplash10-0a4i-9000000000-6328f66de1cc3b988cfd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Butanedithiol 40V, Positive-QTOFsplash10-0bt9-9000000000-558beedd10ff0e5535f12021-09-25Wishart 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 IDFDB003171
KNApSAcK IDNot Available
Chemspider ID477220
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound548353
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036421
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.. .