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Showing metabocard for 1,2,4,6-Tetrathiepane (HMDB0031719)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:01 UTC
Update Date2023-02-21 17:21:15 UTC
HMDB IDHMDB0031719
Secondary Accession Numbers
  • HMDB31719
Metabolite Identification
Common Name1,2,4,6-Tetrathiepane
Description1,2,4,6-Tetrathiepane, also known as rocaglamide, 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 a significant number of articles have been published on 1,2,4,6-Tetrathiepane.
Structure
Data?1677000075
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031719 (1,2,4,6-Tetrathiepane)


  Mrv0541 05061306052D          

  7  7  0  0  0  0            999 V2000
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  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
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031719 (1,2,4,6-Tetrathiepane)

HMDB0031719
     RDKit          3D
1,2,4,6-Tetrathiepane
 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.1258    1.1199    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    1.1322    0.0711 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -0.4676   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180   -1.7171   -0.7724 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -0.8349   -1.7923 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   -0.3282   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    1.3490   -0.0448 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998    0.2234    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017    1.9873    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   -0.3598   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364   -0.8617    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -0.2860   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -0.9564    0.2777 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
  7  1  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  6 12  1  0
  6 13  1  0
M  END
Download

3D SDF for HMDB0031719 (1,2,4,6-Tetrathiepane)


  Mrv0541 05061306052D          

  7  7  0  0  0  0            999 V2000
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  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
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031719

> <DATABASE_NAME>
hmdb

> <SMILES>
C1SCSSCS1

> <INCHI_IDENTIFIER>
InChI=1S/C3H6S4/c1-4-2-6-7-3-5-1/h1-3H2

> <INCHI_KEY>
LCABDMYFXTZXMI-UHFFFAOYSA-N

> <FORMULA>
C3H6S4

> <MOLECULAR_WEIGHT>
170.34

> <EXACT_MASS>
169.935232952

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.152632462340893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,6-tetrathiepane

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
2.0634847756666668

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
44.4489

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,6-tetrathiepane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031719 (1,2,4,6-Tetrathiepane)

HMDB0031719
     RDKit          3D
1,2,4,6-Tetrathiepane
 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.1258    1.1199    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    1.1322    0.0711 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -0.4676   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180   -1.7171   -0.7724 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -0.8349   -1.7923 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   -0.3282   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    1.3490   -0.0448 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998    0.2234    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017    1.9873    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   -0.3598   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364   -0.8617    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -0.2860   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -0.9564    0.2777 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
  7  1  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  6 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0031719 (1,2,4,6-Tetrathiepane)

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       2.986   1.877   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.211   1.877   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.369  -0.829   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       1.599   2.545   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       3.329   0.375   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0      -0.131   0.375   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       0.829  -0.829   0.000  0.00  0.00           S+0
CONECT    1    4    5                                                       
CONECT    2    4    6                                                       
CONECT    3    5    7                                                       
CONECT    4    1    2                                                       
CONECT    5    1    3                                                       
CONECT    6    2    7                                                       
CONECT    7    3    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0031719 (1,2,4,6-Tetrathiepane)

COMPND    HMDB0031719
HETATM    1  C1  UNL     1      -0.126   1.120   1.061  1.00  0.00           C  
HETATM    2  S1  UNL     1       1.348   1.132   0.071  1.00  0.00           S  
HETATM    3  C2  UNL     1       2.093  -0.468  -0.193  1.00  0.00           C  
HETATM    4  S2  UNL     1       0.918  -1.717  -0.772  1.00  0.00           S  
HETATM    5  S3  UNL     1      -0.716  -0.835  -1.792  1.00  0.00           S  
HETATM    6  C3  UNL     1      -2.013  -0.328  -0.632  1.00  0.00           C  
HETATM    7  S4  UNL     1      -1.564   1.349  -0.045  1.00  0.00           S  
HETATM    8  H1  UNL     1      -0.300   0.223   1.658  1.00  0.00           H  
HETATM    9  H2  UNL     1      -0.102   1.987   1.766  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.873  -0.360  -0.987  1.00  0.00           H  
HETATM   11  H4  UNL     1       2.636  -0.862   0.701  1.00  0.00           H  
HETATM   12  H5  UNL     1      -3.004  -0.286  -1.113  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.043  -0.956   0.278  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3
CONECT    3    4   10   11
CONECT    4    5
CONECT    5    6
CONECT    6    7   12   13
END
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SMILES for HMDB0031719 (1,2,4,6-Tetrathiepane)

C1SCSSCS1
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INCHI for HMDB0031719 (1,2,4,6-Tetrathiepane)

InChI=1S/C3H6S4/c1-4-2-6-7-3-5-1/h1-3H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,4,6-TetrathiacycloheptaneHMDB
RocaglamideHMDB
Rocaglamide (FR aglaia elliptifolia)HMDB
Chemical FormulaC3H6S4
Average Molecular Weight170.34
Monoisotopic Molecular Weight169.935232952
IUPAC Name1,2,4,6-tetrathiepane
Traditional Name1,2,4,6-tetrathiepane
CAS Registry Number292-45-5
SMILES
C1SCSSCS1
InChI Identifier
InChI=1S/C3H6S4/c1-4-2-6-7-3-5-1/h1-3H2
InChI KeyLCABDMYFXTZXMI-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
  • Organic disulfide
  • Organoheterocyclic compound
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point79 °CNot Available
Boiling Point307.00 to 308.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility754.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.900 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.56 g/LALOGPS
logP1.31ALOGPS
logP2.06ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.45 m³·mol⁻¹ChemAxon
Polarizability16.15 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]+132.37931661259
DarkChem[M-H]-125.14331661259
DeepCCS[M+H]+131.56930932474
DeepCCS[M-H]-129.64930932474
DeepCCS[M-2H]-165.15930932474
DeepCCS[M+Na]+139.6430932474
AllCCS[M+H]+128.532859911
AllCCS[M+H-H2O]+124.232859911
AllCCS[M+NH4]+132.532859911
AllCCS[M+Na]+133.632859911
AllCCS[M-H]-128.832859911
AllCCS[M+Na-2H]-131.932859911
AllCCS[M+HCOO]-135.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,4,6-TetrathiepaneC1SCSSCS12401.0Standard polar33892256
1,2,4,6-TetrathiepaneC1SCSSCS11460.7Standard non polar33892256
1,2,4,6-TetrathiepaneC1SCSSCS11464.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,4,6-Tetrathiepane GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9700000000-d5a1812a3910a69b0b512017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,4,6-Tetrathiepane 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 - 1,2,4,6-Tetrathiepane 10V, Positive-QTOFsplash10-00di-1900000000-b9a07b8ce539004a2e622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,6-Tetrathiepane 20V, Positive-QTOFsplash10-0092-9400000000-f9fd1ac09078667f2b4b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,6-Tetrathiepane 40V, Positive-QTOFsplash10-004i-9100000000-0d660ca74518a41d63c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,6-Tetrathiepane 10V, Negative-QTOFsplash10-0100-5900000000-f8ea0acad9e5d425639c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,6-Tetrathiepane 20V, Negative-QTOFsplash10-00dl-9600000000-7df27fb3879ee502d7672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,6-Tetrathiepane 40V, Negative-QTOFsplash10-0006-9000000000-e12e61fa49fbda2b4e8c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,6-Tetrathiepane 10V, Positive-QTOFsplash10-00di-2900000000-c02309d8751f5df315a72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,6-Tetrathiepane 20V, Positive-QTOFsplash10-0097-9300000000-880d50c7bd9a79c536d22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,6-Tetrathiepane 40V, Positive-QTOFsplash10-0002-9000000000-bbe39ba325fa177258c02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,6-Tetrathiepane 10V, Negative-QTOFsplash10-004i-9000000000-53dddc1a389ffc476d3b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,6-Tetrathiepane 20V, Negative-QTOFsplash10-004i-9000000000-357ba416f402a6ae25ce2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,6-Tetrathiepane 40V, Negative-QTOFsplash10-004i-9200000000-7ffd583373bad39d10d62021-09-22Wishart 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 IDFDB008382
KNApSAcK IDC00058070
Chemspider ID453955
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520423
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1119961
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.. .