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Showing metabocard for Anethole trithione (HMDB0248420)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:43:36 UTC
Update Date2021-09-26 22:58:41 UTC
HMDB IDHMDB0248420
Secondary Accession NumbersNone
Metabolite Identification
Common NameAnethole trithione
DescriptionAnethole trithione, also known as athenentol or anethol dithiolthione, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review a significant number of articles have been published on Anethole trithione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Anethole trithione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Anethole trithione 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 HMDB0248420 (Anethole trithione)

  Mrv1572004221605282D          

 14 15  0  0  0  0            999 V2000
   -2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248420 (Anethole trithione)

HMDB0248420
     RDKit          3D
Anethole trithione
 22 23  0  0  0  0  0  0  0  0999 V2000
   -4.2306    0.2606    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -0.8006    0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -0.5193    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906   -1.5209    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -1.2070    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053    0.0952    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    0.4602   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -0.4519   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348   -0.0813   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575   -1.1105   -0.1576 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    1.5908   -0.0946 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    2.0787   -0.0288 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    1.0643    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    0.7910    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944    0.8891   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956    0.9219    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424   -0.0876    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289   -2.5347    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -2.0184   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204   -1.5652   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773    2.1159    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036    1.6297    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14  3  1  0
 12  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  8 20  1  0
 13 21  1  0
 14 22  1  0
M  END
Download

3D SDF for HMDB0248420 (Anethole trithione)

  Mrv1572004221605282D          

 14 15  0  0  0  0            999 V2000
   -2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248420

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=S)SS1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3

> <INCHI_KEY>
KYLIZBIRMBGUOP-UHFFFAOYSA-N

> <FORMULA>
C10H8OS3

> <MOLECULAR_WEIGHT>
240.35

> <EXACT_MASS>
239.9737284

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
24.78246841430543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-methoxyphenyl)-3H-1,2-dithiole-3-thione

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.2866038476666666

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.828975083439206

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
70.15090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
halpen

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0248420 (Anethole trithione)

HMDB0248420
     RDKit          3D
Anethole trithione
 22 23  0  0  0  0  0  0  0  0999 V2000
   -4.2306    0.2606    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -0.8006    0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -0.5193    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906   -1.5209    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -1.2070    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053    0.0952    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    0.4602   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -0.4519   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348   -0.0813   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575   -1.1105   -0.1576 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    1.5908   -0.0946 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    2.0787   -0.0288 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    1.0643    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    0.7910    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944    0.8891   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956    0.9219    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424   -0.0876    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289   -2.5347    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -2.0184   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204   -1.5652   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773    2.1159    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036    1.6297    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14  3  1  0
 12  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  8 20  1  0
 13 21  1  0
 14 22  1  0
M  END
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PDB for HMDB0248420 (Anethole trithione)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -3.802  11.205   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.134   6.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.134   8.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.802   8.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.468   5.815   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.468   8.895   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.468  10.435   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      -0.793   0.659   0.000  0.00  0.00           S+0
HETATM   13  S   UNK     0      -3.714   3.370   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0      -3.238   1.905   0.000  0.00  0.00           S+0
CONECT    1   11                                                            
CONECT    2    4    7                                                       
CONECT    3    5    7                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    9   10                                                       
CONECT    7    2    3    9                                                  
CONECT    8    4    5   11                                                  
CONECT    9    6    7   13                                                  
CONECT   10    6   12   14                                                  
CONECT   11    1    8                                                       
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0248420 (Anethole trithione)

COMPND    HMDB0248420
HETATM    1  C1  UNL     1      -4.231   0.261   0.158  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.294  -0.801   0.117  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.928  -0.519   0.080  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.991  -1.521   0.041  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.373  -1.207   0.004  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.805   0.095   0.006  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.252   0.460  -0.032  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.255  -0.452  -0.073  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.535  -0.081  -0.106  1.00  0.00           C  
HETATM   10  S1  UNL     1       5.857  -1.110  -0.158  1.00  0.00           S  
HETATM   11  S2  UNL     1       4.817   1.591  -0.095  1.00  0.00           S  
HETATM   12  S3  UNL     1       2.793   2.079  -0.029  1.00  0.00           S  
HETATM   13  C9  UNL     1      -0.143   1.064   0.046  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.502   0.791   0.083  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.194   0.889  -0.755  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.896   0.922   1.005  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.242  -0.088   0.388  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.329  -2.535   0.038  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.068  -2.018  -0.026  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.020  -1.565  -0.079  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.177   2.116   0.049  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.204   1.630   0.114  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   13
CONECT    7    8    8   12
CONECT    8    9   20
CONECT    9   10   10   11
CONECT   11   12
CONECT   13   14   14   21
CONECT   14   22
END
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SMILES for HMDB0248420 (Anethole trithione)

COC1=CC=C(C=C1)C1=CC(=S)SS1
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INCHI for HMDB0248420 (Anethole trithione)

InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC10H8OS3
Average Molecular Weight240.35
Monoisotopic Molecular Weight239.9737284
IUPAC Name5-(4-methoxyphenyl)-3H-1,2-dithiole-3-thione
Traditional Namehalpen
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1)C1=CC(=S)SS1
InChI Identifier
InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3
InChI KeyKYLIZBIRMBGUOP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • 1,2-dithiole-3-thione
  • Heteroaromatic compound
  • 1,2-dithiole
  • Dithiole
  • Ether
  • Organoheterocyclic compound
  • Organosulfur compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
Predicted Chromatographic Properties
Spectra
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 IDDB13853
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2109
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAnethole trithione
METLIN IDNot Available
PubChem Compound2194
PDB IDNot Available
ChEBI IDNot Available
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 ]