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Showing metabocard for 2,4,6-Trithiaheptane (HMDB0032547)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:25 UTC
Update Date2023-02-21 17:22:20 UTC
HMDB IDHMDB0032547
Secondary Accession Numbers
  • HMDB32547
Metabolite Identification
Common Name2,4,6-Trithiaheptane
Description2,4,6-Trithiaheptane, also known as tris(methylthio)methane or trithiomethoxymethane, belongs to the class of organic compounds known as dithioacetals. Dithioacetals are compounds containing a dithioacetal functional group with the general structure R2C(SR')2. Based on a literature review very few articles have been published on 2,4,6-Trithiaheptane.
Structure
Data?1677000140
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032547 (2,4,6-Trithiaheptane)


  Mrv0541 05061306332D          

  7  6  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  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
  7  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032547 (2,4,6-Trithiaheptane)

HMDB0032547
     RDKit          3D
2,4,6-Trithiaheptane
 17 16  0  0  0  0  0  0  0  0999 V2000
   -4.1411   -0.2946    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668   -0.7517   -0.3750 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -0.0899    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -1.1999   -0.3053 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -0.3031   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -0.9476   -0.8360 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315    0.2635    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -0.5571    1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4398    0.7643    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284   -0.8854    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131    0.0434    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819    0.8864   -0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    0.7656   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -0.4804   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    0.3994    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356    1.2344   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392   -0.0880    0.5188 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
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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3D SDF for HMDB0032547 (2,4,6-Trithiaheptane)


  Mrv0541 05061306332D          

  7  6  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  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
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032547

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCSCSC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10S3/c1-5-3-7-4-6-2/h3-4H2,1-2H3

> <INCHI_KEY>
PQFOEUXAUYRCAY-UHFFFAOYSA-N

> <FORMULA>
C4H10S3

> <MOLECULAR_WEIGHT>
154.317

> <EXACT_MASS>
153.99446239

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.007515952229525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methylsulfanyl)({[(methylsulfanyl)methyl]sulfanyl})methane

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
2.410846936333334

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.12330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(methylsulfanyl)({[(methylsulfanyl)methyl]sulfanyl})methane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032547 (2,4,6-Trithiaheptane)

HMDB0032547
     RDKit          3D
2,4,6-Trithiaheptane
 17 16  0  0  0  0  0  0  0  0999 V2000
   -4.1411   -0.2946    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668   -0.7517   -0.3750 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -0.0899    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -1.1999   -0.3053 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -0.3031   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -0.9476   -0.8360 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315    0.2635    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -0.5571    1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4398    0.7643    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284   -0.8854    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131    0.0434    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819    0.8864   -0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    0.7656   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -0.4804   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    0.3994    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356    1.2344   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392   -0.0880    0.5188 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
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
Download

PDB for HMDB0032547 (2,4,6-Trithiaheptane)

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      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -2.310   1.334   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       3.025   1.334   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       0.357   1.334   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    5    7                                                       
CONECT    4    6    7                                                       
CONECT    5    1    3                                                       
CONECT    6    2    4                                                       
CONECT    7    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0032547 (2,4,6-Trithiaheptane)

COMPND    HMDB0032547
HETATM    1  C1  UNL     1      -4.141  -0.295   0.692  1.00  0.00           C  
HETATM    2  S1  UNL     1      -2.767  -0.752  -0.375  1.00  0.00           S  
HETATM    3  C2  UNL     1      -1.188  -0.090   0.183  1.00  0.00           C  
HETATM    4  S2  UNL     1       0.173  -1.200  -0.305  1.00  0.00           S  
HETATM    5  C3  UNL     1       1.445  -0.303  -1.242  1.00  0.00           C  
HETATM    6  S3  UNL     1       3.103  -0.948  -0.836  1.00  0.00           S  
HETATM    7  C4  UNL     1       3.932   0.263   0.215  1.00  0.00           C  
HETATM    8  H1  UNL     1      -3.953  -0.557   1.750  1.00  0.00           H  
HETATM    9  H2  UNL     1      -4.440   0.764   0.608  1.00  0.00           H  
HETATM   10  H3  UNL     1      -5.028  -0.885   0.352  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.113   0.043   1.268  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.982   0.886  -0.324  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.379   0.766  -0.979  1.00  0.00           H  
HETATM   14  H7  UNL     1       1.305  -0.480  -2.329  1.00  0.00           H  
HETATM   15  H8  UNL     1       3.302   0.399   1.117  1.00  0.00           H  
HETATM   16  H9  UNL     1       4.036   1.234  -0.313  1.00  0.00           H  
HETATM   17  H10 UNL     1       4.939  -0.088   0.519  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3
CONECT    3    4   11   12
CONECT    4    5
CONECT    5    6   13   14
CONECT    6    7
CONECT    7   15   16   17
END
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SMILES for HMDB0032547 (2,4,6-Trithiaheptane)

CSCSCSC
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INCHI for HMDB0032547 (2,4,6-Trithiaheptane)

InChI=1S/C4H10S3/c1-5-3-7-4-6-2/h3-4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl orthotrithioformateHMDB
Orthoformic acid, trithio-, trimethyl esterHMDB
Trimethyl trithioorthoformateHMDB
Tris(methylthio)-methaneHMDB
Tris(methylthio)methaneHMDB
TrithiomethoxymethaneHMDB
(Methylsulphanyl)({[(methylsulphanyl)methyl]sulphanyl})methaneHMDB
Chemical FormulaC4H10S3
Average Molecular Weight154.317
Monoisotopic Molecular Weight153.99446239
IUPAC Name(methylsulfanyl)({[(methylsulfanyl)methyl]sulfanyl})methane
Traditional Name(methylsulfanyl)({[(methylsulfanyl)methyl]sulfanyl})methane
CAS Registry Number6540-86-9
SMILES
CSCSCSC
InChI Identifier
InChI=1S/C4H10S3/c1-5-3-7-4-6-2/h3-4H2,1-2H3
InChI KeyPQFOEUXAUYRCAY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dithioacetals. Dithioacetals are compounds containing a dithioacetal functional group with the general structure R2C(SR')2.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioacetals
Sub ClassDithioacetals
Direct ParentDithioacetals
Alternative Parents
Substituents
  • Thioacetal
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • 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 Point255.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility374.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.679 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.47 g/LALOGPS
logP1.68ALOGPS
logP2.41ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.12 m³·mol⁻¹ChemAxon
Polarizability18.01 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]+129.96931661259
DarkChem[M-H]-124.88531661259
DeepCCS[M+H]+133.04130932474
DeepCCS[M-H]-131.02530932474
DeepCCS[M-2H]-166.47130932474
DeepCCS[M+Na]+140.83630932474
AllCCS[M+H]+127.332859911
AllCCS[M+H-H2O]+123.732859911
AllCCS[M+NH4]+130.732859911
AllCCS[M+Na]+131.632859911
AllCCS[M-H]-138.932859911
AllCCS[M+Na-2H]-142.932859911
AllCCS[M+HCOO]-147.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4,6-TrithiaheptaneCSCSCSC1782.0Standard polar33892256
2,4,6-TrithiaheptaneCSCSCSC1212.9Standard non polar33892256
2,4,6-TrithiaheptaneCSCSCSC1251.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,6-Trithiaheptane GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dm-9300000000-68f0e0973f94df4d391d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,6-Trithiaheptane 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 - 2,4,6-Trithiaheptane 10V, Positive-QTOFsplash10-0a4i-0900000000-c3e3c8ea43f1633795a52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 20V, Positive-QTOFsplash10-0006-9300000000-73e3f3e6b018170c19252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 40V, Positive-QTOFsplash10-000g-9300000000-6db86b0b1d0d9319be492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 10V, Negative-QTOFsplash10-0zfr-2900000000-8498d79aed46ab67c40f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 20V, Negative-QTOFsplash10-0udl-3900000000-b0b666cca7683bb9c1832016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 40V, Negative-QTOFsplash10-0006-9300000000-c8900c263d585d0c75ed2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 10V, Positive-QTOFsplash10-0006-9200000000-33d0a7b948a8fd32f4522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 20V, Positive-QTOFsplash10-01ox-9000000000-0d1935cbb4df481bd37f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 40V, Positive-QTOFsplash10-01ot-9000000000-65789da3183b55a19a602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 10V, Negative-QTOFsplash10-0f6y-9300000000-9d240cfc1e7f01d7e8ea2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 20V, Negative-QTOFsplash10-004i-9000000000-8137fa596dc94a01a2932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trithiaheptane 40V, Negative-QTOFsplash10-004i-9000000000-9da4022f203d5f1e46f12021-09-22Wishart 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
  • 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 IDFDB010424
KNApSAcK IDC00054432
Chemspider ID354411
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound399848
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1454701
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .