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Showing metabocard for Tetrathiafulvalene (HMDB0258933)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:46:32 UTC
Update Date2021-09-26 23:16:10 UTC
HMDB IDHMDB0258933
Secondary Accession NumbersNone
Metabolite Identification
Common NameTetrathiafulvalene
DescriptionTetrathiafulvalene, also known as TTF or bis-1,3-dithiole, belongs to the class of organic compounds known as 1,3-dithioles. 1,3-dithioles are compounds containing a 5-membered unsaturated ring with three carbon atoms, and two sulfur atoms at the 1- and 3-positions, respectively. Based on a literature review a significant number of articles have been published on Tetrathiafulvalene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetrathiafulvalene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tetrathiafulvalene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258933 (Tetrathiafulvalene)

  Mrv1652309112122462D          

 10 11  0  0  0  0            999 V2000
    1.6689   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    0.3047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.3047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
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3D MOL for HMDB0258933 (Tetrathiafulvalene)

HMDB0258933
     RDKit          3D
Tetrathiafulvalene
 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.3450   -0.4562   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076    0.5266    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    0.7527    1.2047 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -0.2347    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488   -0.1478    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    1.0064    0.9900 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.5869    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -0.3890   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793   -1.1001   -0.8583 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -1.3516   -0.6214 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257   -0.7177   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695    1.2006    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    1.1248    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -0.8009   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  1  0
 10  1  1  0
  9  5  1  0
  1 11  1  0
  2 12  1  0
  7 13  1  0
  8 14  1  0
M  END
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3D SDF for HMDB0258933 (Tetrathiafulvalene)

  Mrv1652309112122462D          

 10 11  0  0  0  0            999 V2000
    1.6689   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    0.3047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.3047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258933

> <DATABASE_NAME>
hmdb

> <SMILES>
S1C=CSC1=C1SC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4S4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H

> <INCHI_KEY>
FHCPAXDKURNIOZ-UHFFFAOYSA-N

> <FORMULA>
C6H4S4

> <MOLECULAR_WEIGHT>
204.34

> <EXACT_MASS>
203.919584825

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
19.526301072380026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2H-1,3-dithiol-2-ylidene)-2H-1,3-dithiole

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
2.3371657040000002

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
75.38139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrathiafulvalene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0258933 (Tetrathiafulvalene)

HMDB0258933
     RDKit          3D
Tetrathiafulvalene
 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.3450   -0.4562   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076    0.5266    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    0.7527    1.2047 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -0.2347    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488   -0.1478    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    1.0064    0.9900 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.5869    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -0.3890   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793   -1.1001   -0.8583 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -1.3516   -0.6214 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257   -0.7177   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695    1.2006    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    1.1248    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -0.8009   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  1  0
 10  1  1  0
  9  5  1  0
  1 11  1  0
  2 12  1  0
  7 13  1  0
  8 14  1  0
M  END
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PDB for HMDB0258933 (Tetrathiafulvalene)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.115  -4.246   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.575  -4.246   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       1.099  -2.782   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       2.345  -1.876   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.345  -0.336   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       1.099   0.569   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       1.575   2.033   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.115   2.033   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       3.591   0.569   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       3.591  -2.782   0.000  0.00  0.00           S+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
CONECT   10    4    1                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0258933 (Tetrathiafulvalene)

COMPND    HMDB0258933
HETATM    1  C1  UNL     1      -3.345  -0.456  -0.475  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.308   0.527   0.381  1.00  0.00           C  
HETATM    3  S1  UNL     1      -1.750   0.753   1.205  1.00  0.00           S  
HETATM    4  C3  UNL     1      -0.648  -0.235   0.204  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.649  -0.148   0.115  1.00  0.00           C  
HETATM    6  S2  UNL     1       1.678   1.006   0.990  1.00  0.00           S  
HETATM    7  C5  UNL     1       3.310   0.587   0.421  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.355  -0.389  -0.435  1.00  0.00           C  
HETATM    9  S3  UNL     1       1.779  -1.100  -0.858  1.00  0.00           S  
HETATM   10  S4  UNL     1      -1.809  -1.352  -0.621  1.00  0.00           S  
HETATM   11  H1  UNL     1      -4.226  -0.718  -1.055  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.170   1.201   0.610  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.202   1.125   0.778  1.00  0.00           H  
HETATM   14  H4  UNL     1       4.283  -0.801  -0.910  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4
CONECT    4    5    5   10
CONECT    5    6    9
CONECT    6    7
CONECT    7    8    8   13
CONECT    8    9   14
END
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SMILES for HMDB0258933 (Tetrathiafulvalene)

S1C=CSC1=C1SC=CS1
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INCHI for HMDB0258933 (Tetrathiafulvalene)

InChI=1S/C6H4S4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,4,5,8-TetrathiafulvaleneChEBI
2,2'-Bi(1,3-dithiol-2-ylidene)ChEBI
2,2'-Bi(1,3-dithiolylidene)ChEBI
2-(2H-1,3-Dithiol-2-ylidene)-2H-1,3-dithioleChEBI
delta-2,2'-Bi-1,3-dithioleChEBI
delta-2:2'-Bis(1,3-dithiazole)ChEBI
Delta(2),(2')-Bi-1,3-dithioleChEBI
TTFChEBI
Δ-2,2'-bi-1,3-dithioleGenerator
Δ-2:2'-bis(1,3-dithiazole)Generator
Δ(2),(2')-bi-1,3-dithioleGenerator
2-(1,3-Dithiol-2-ylidene)-1,3-dithioleHMDB
Bis-1,3-dithioleHMDB
Chemical FormulaC6H4S4
Average Molecular Weight204.34
Monoisotopic Molecular Weight203.919584825
IUPAC Name2-(2H-1,3-dithiol-2-ylidene)-2H-1,3-dithiole
Traditional Nametetrathiafulvalene
CAS Registry NumberNot Available
SMILES
S1C=CSC1=C1SC=CS1
InChI Identifier
InChI=1S/C6H4S4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H
InChI KeyFHCPAXDKURNIOZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-dithioles. 1,3-Dithioles are compounds containing a 5-membered unsaturated ring with three carbon atoms, and two sulfur atoms at the 1- and 3-positions, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDithioles
Sub Class1,3-dithioles
Direct Parent1,3-dithioles
Alternative Parents
Substituents
  • 1,3-dithiole
  • Thioenolether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
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
logP1.69ALOGPS
logP2.34ChemAxon
logS-2.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity75.38 m³·mol⁻¹ChemAxon
Polarizability19.53 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tetrathiafulvalene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zfu-9480000000-16a9c109ee43acc487da2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetrathiafulvalene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID89848
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTetrathiafulvalene
METLIN IDNot Available
PubChem Compound99451
PDB IDNot Available
ChEBI ID52444
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]