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Showing metabocard for 3,5-Dimethyl-1,2,4-trithiolane (HMDB0031470)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:31 UTC
Update Date2022-03-07 02:52:59 UTC
HMDB IDHMDB0031470
Secondary Accession Numbers
  • HMDB31470
Metabolite Identification
Common Name3,5-Dimethyl-1,2,4-trithiolane
Description3,5-Dimethyl-1,2,4-trithiolane belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms. 3,5-Dimethyl-1,2,4-trithiolane is a beefy, meaty, and sulfurous tasting compound. 3,5-Dimethyl-1,2,4-trithiolane has been detected, but not quantified in, a few different foods, such as crustaceans, nuts, and potatos (Solanum tuberosum). This could make 3,5-dimethyl-1,2,4-trithiolane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,5-Dimethyl-1,2,4-trithiolane.
Structure
Data?1563862130
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031470 (3,5-Dimethyl-1,2,4-trithiolane)


  Mrv0541 05061305572D          

  7  7  0  0  0  0            999 V2000
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for HMDB0031470 (3,5-Dimethyl-1,2,4-trithiolane)

HMDB0031470
     RDKit          3D
3,5-Dimethyl-1,2,4-trithiolane
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.5086   -0.5710    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184   -0.3933    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294    0.5944    1.8582 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    1.7324    1.3985 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    1.0360   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -0.1812   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431    0.5656   -0.9794 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135   -0.9056    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593   -1.3255   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    0.4231   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -1.3600    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    1.7967   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -0.5880    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    0.1735   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -0.9970   -0.7437 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
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  0
M  END
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3D SDF for HMDB0031470 (3,5-Dimethyl-1,2,4-trithiolane)


  Mrv0541 05061305572D          

  7  7  0  0  0  0            999 V2000
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031470

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1SSC(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3

> <INCHI_KEY>
HFRUNLRFNNTTPQ-UHFFFAOYSA-N

> <FORMULA>
C4H8S3

> <MOLECULAR_WEIGHT>
152.301

> <EXACT_MASS>
151.978812326

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.545444888489538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dimethyl-1,2,4-trithiolane

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.030678283

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
41.7753

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dimethyl-1,2,4-trithiolane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031470 (3,5-Dimethyl-1,2,4-trithiolane)

HMDB0031470
     RDKit          3D
3,5-Dimethyl-1,2,4-trithiolane
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.5086   -0.5710    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184   -0.3933    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294    0.5944    1.8582 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    1.7324    1.3985 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    1.0360   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -0.1812   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431    0.5656   -0.9794 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135   -0.9056    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593   -1.3255   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    0.4231   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -1.3600    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    1.7967   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -0.5880    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    0.1735   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -0.9970   -0.7437 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
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  0
M  END
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PDB for HMDB0031470 (3,5-Dimethyl-1,2,4-trithiolane)

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       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       2.306   1.175   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       0.290  -0.290   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5    6                                                  
CONECT    4    2    5    7                                                  
CONECT    5    3    4                                                       
CONECT    6    3    7                                                       
CONECT    7    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0031470 (3,5-Dimethyl-1,2,4-trithiolane)

COMPND    HMDB0031470
HETATM    1  C1  UNL     1      -2.509  -0.571   0.119  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.018  -0.393   0.326  1.00  0.00           C  
HETATM    3  S1  UNL     1      -0.829   0.594   1.858  1.00  0.00           S  
HETATM    4  S2  UNL     1       0.926   1.732   1.399  1.00  0.00           S  
HETATM    5  C3  UNL     1       1.354   1.036  -0.239  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.234  -0.181  -0.026  1.00  0.00           C  
HETATM    7  S3  UNL     1      -0.243   0.566  -0.979  1.00  0.00           S  
HETATM    8  H1  UNL     1      -2.913  -0.906   1.115  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.759  -1.326  -0.629  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.935   0.423  -0.077  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.492  -1.360   0.460  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.815   1.797  -0.869  1.00  0.00           H  
HETATM   13  H6  UNL     1       2.092  -0.588   1.007  1.00  0.00           H  
HETATM   14  H7  UNL     1       3.280   0.174  -0.096  1.00  0.00           H  
HETATM   15  H8  UNL     1       2.000  -0.997  -0.744  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    7   11
CONECT    3    4
CONECT    4    5
CONECT    5    6    7   12
CONECT    6   13   14   15
END
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SMILES for HMDB0031470 (3,5-Dimethyl-1,2,4-trithiolane)

CC1SSC(C)S1
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INCHI for HMDB0031470 (3,5-Dimethyl-1,2,4-trithiolane)

InChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,5-Dimethyl-1,3,4-trithiolaneHMDB
3,5-Dimethyl-1,2,-trithiolane, isomer 1HMDB
3,5-Dimethyl-1,2,-trithiolane, isomer 2HMDB
3,5-Dimethyl-1,2,4-trithiolanHMDB
3,5-Dimethyl-1,2,4-trithiolane, aHMDB
3,5-Dimethyl-1,2,4-trithiolane, bHMDB
FEMA 3541HMDB
Chemical FormulaC4H8S3
Average Molecular Weight152.301
Monoisotopic Molecular Weight151.978812326
IUPAC Name3,5-dimethyl-1,2,4-trithiolane
Traditional Name3,5-dimethyl-1,2,4-trithiolane
CAS Registry Number23654-92-4
SMILES
CC1SSC(C)S1
InChI Identifier
InChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3
InChI KeyHFRUNLRFNNTTPQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTrithiolanes
Sub ClassNot Available
Direct ParentTrithiolanes
Alternative Parents
Substituents
  • Trithiolane
  • Organic disulfide
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point43.00 to 45.00 °C. @ 0.70 mm HgThe Good Scents Company Information System
Water Solubility996.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.760 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.43 g/LALOGPS
logP1.97ALOGPS
logP2.03ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.78 m³·mol⁻¹ChemAxon
Polarizability15.55 ųChemAxon
Number of Rings1ChemAxon
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]+130.08631661259
DarkChem[M-H]-122.34931661259
DeepCCS[M+H]+135.40930932474
DeepCCS[M-H]-133.48130932474
DeepCCS[M-2H]-169.0730932474
DeepCCS[M+Na]+143.64430932474
AllCCS[M+H]+124.932859911
AllCCS[M+H-H2O]+120.732859911
AllCCS[M+NH4]+128.932859911
AllCCS[M+Na]+130.132859911
AllCCS[M-H]-128.532859911
AllCCS[M+Na-2H]-131.632859911
AllCCS[M+HCOO]-135.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,5-Dimethyl-1,2,4-trithiolaneCC1SSC(C)S11619.1Standard polar33892256
3,5-Dimethyl-1,2,4-trithiolaneCC1SSC(C)S11104.5Standard non polar33892256
3,5-Dimethyl-1,2,4-trithiolaneCC1SSC(C)S11162.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dimethyl-1,2,4-trithiolane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0m06-9300000000-33874aad4082c07205e12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dimethyl-1,2,4-trithiolane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dimethyl-1,2,4-trithiolane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0bt9-9100000000-038870a1f5b79f59f6a42015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethyl-1,2,4-trithiolane 10V, Positive-QTOFsplash10-0udi-1900000000-a0e01e1f9476fa8f3f912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethyl-1,2,4-trithiolane 20V, Positive-QTOFsplash10-0udr-9800000000-c4272f7c961d378c70e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethyl-1,2,4-trithiolane 40V, Positive-QTOFsplash10-03di-9000000000-e5d1dabc4a3bf63090da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethyl-1,2,4-trithiolane 10V, Negative-QTOFsplash10-052f-9100000000-3ac67136db5cc05814e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethyl-1,2,4-trithiolane 20V, Negative-QTOFsplash10-052r-9000000000-067e3775973bd3503a7c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethyl-1,2,4-trithiolane 40V, Negative-QTOFsplash10-0a4i-9000000000-3976d9889093874739ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethyl-1,2,4-trithiolane 10V, Positive-QTOFsplash10-0udi-0900000000-cdac61893f1a833aca4f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethyl-1,2,4-trithiolane 20V, Positive-QTOFsplash10-0ikc-9600000000-62256d03b37f93511df72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethyl-1,2,4-trithiolane 40V, Positive-QTOFsplash10-06r6-9000000000-414b564b65596e977b212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethyl-1,2,4-trithiolane 10V, Negative-QTOFsplash10-0udi-0900000000-2d989cc8ce168f5e96af2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethyl-1,2,4-trithiolane 20V, Negative-QTOFsplash10-0006-9000000000-0a1834f0b17a71327c1e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethyl-1,2,4-trithiolane 40V, Negative-QTOFsplash10-0f6x-9700000000-1ae37a1259bfd897dda72021-09-22Wishart 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 IDFDB008043
KNApSAcK IDNot Available
Chemspider ID29707
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound32033
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008161
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.. .