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Showing metabocard for 2-(Sec-butyldisulfanyl)-1h-imidazole (HMDB0244601)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:44:56 UTC
Update Date2021-09-26 22:52:26 UTC
HMDB IDHMDB0244601
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(Sec-butyldisulfanyl)-1h-imidazole
DescriptionPX-12 belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. Based on a literature review very few articles have been published on PX-12. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(sec-butyldisulfanyl)-1h-imidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(Sec-butyldisulfanyl)-1h-imidazole 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 HMDB0244601 (2-(Sec-butyldisulfanyl)-1h-imidazole)

  Mrv0541 02231218122D          

 11 11  0  0  1  0            999 V2000
    4.3825    0.4030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -0.1491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -0.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    0.8905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1671    0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7802    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386   -0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
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3D MOL for HMDB0244601 (2-(Sec-butyldisulfanyl)-1h-imidazole)

HMDB0244601
     RDKit          3D
2-(Sec-butyldisulfanyl)-1h-imidazole
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.6014    0.7021   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    0.8906    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -0.0030    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -1.4690    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    0.3760   -1.4110 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -0.9774   -1.4898 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -0.2524   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    0.9328   -0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721    1.1388    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    0.0240    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -0.8229   -0.4865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    0.9954   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -0.3342   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280    1.4280   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056    0.6813    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    1.9377    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025    0.1802    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -2.0432    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -1.6513    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238   -1.8083   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    2.0086    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521   -0.1823    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033   -1.7514   -0.8392 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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3D SDF for HMDB0244601 (2-(Sec-butyldisulfanyl)-1h-imidazole)

  Mrv0541 02231218122D          

 11 11  0  0  1  0            999 V2000
    4.3825    0.4030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -0.1491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -0.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    0.8905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1671    0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7802    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386   -0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244601

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)SSC1=NC=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)

> <INCHI_KEY>
BPBPYQWMFCTCNG-UHFFFAOYSA-N

> <FORMULA>
C7H12N2S2

> <MOLECULAR_WEIGHT>
188.314

> <EXACT_MASS>
188.044189774

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.94315766068595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(butan-2-yldisulfanyl)-1H-imidazole

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.772037195666667

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.933307215312604

> <JCHEM_PKA_STRONGEST_BASIC>
4.813447464855306

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
50.8676

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(sec-butyldisulfanyl)-1H-imidazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244601 (2-(Sec-butyldisulfanyl)-1h-imidazole)

HMDB0244601
     RDKit          3D
2-(Sec-butyldisulfanyl)-1h-imidazole
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.6014    0.7021   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    0.8906    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -0.0030    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -1.4690    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    0.3760   -1.4110 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -0.9774   -1.4898 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -0.2524   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    0.9328   -0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721    1.1388    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    0.0240    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -0.8229   -0.4865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    0.9954   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -0.3342   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280    1.4280   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056    0.6813    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    1.9377    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025    0.1802    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -2.0432    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -1.6513    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238   -1.8083   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    2.0086    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521   -0.1823    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033   -1.7514   -0.8392 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0244601 (2-(Sec-butyldisulfanyl)-1h-imidazole)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       8.181   0.752   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0       7.036  -0.278   0.000  0.00  0.00           S+0
HETATM    3  N   UNK     0       4.326  -0.707   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       5.096   1.662   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       9.645   0.276   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.790   1.307   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.965  -1.230   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.254   0.831   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.572   0.198   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080   0.198   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.556   1.662   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    9                                                       
CONECT    3    9   10                                                       
CONECT    4    9   11                                                       
CONECT    5    1    6    7                                                  
CONECT    6    5    8                                                       
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    2    3    4                                                  
CONECT   10    3   11                                                       
CONECT   11    4   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0244601 (2-(Sec-butyldisulfanyl)-1h-imidazole)

COMPND    HMDB0244601
HETATM    1  C1  UNL     1      -3.601   0.702  -0.827  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.570   0.891   0.250  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.378  -0.003   0.084  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.749  -1.469   0.111  1.00  0.00           C  
HETATM    5  S1  UNL     1      -0.431   0.376  -1.411  1.00  0.00           S  
HETATM    6  S2  UNL     1       1.213  -0.977  -1.490  1.00  0.00           S  
HETATM    7  C5  UNL     1       2.604  -0.252  -0.637  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.644   0.933  -0.040  1.00  0.00           N  
HETATM    9  C6  UNL     1       3.872   1.139   0.500  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.608   0.024   0.214  1.00  0.00           C  
HETATM   11  N2  UNL     1       3.812  -0.823  -0.487  1.00  0.00           N  
HETATM   12  H1  UNL     1      -3.194   0.995  -1.804  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.002  -0.334  -0.819  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.428   1.428  -0.607  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.006   0.681   1.248  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.208   1.938   0.215  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.702   0.180   0.947  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.786  -2.043   0.184  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.412  -1.651   0.977  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.224  -1.808  -0.833  1.00  0.00           H  
HETATM   21  H10 UNL     1       4.183   2.009   1.038  1.00  0.00           H  
HETATM   22  H11 UNL     1       5.652  -0.182   0.485  1.00  0.00           H  
HETATM   23  H12 UNL     1       4.103  -1.751  -0.839  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    5   17
CONECT    4   18   19   20
CONECT    5    6
CONECT    6    7
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10   10   21
CONECT   10   11   22
CONECT   11   23
END
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SMILES for HMDB0244601 (2-(Sec-butyldisulfanyl)-1h-imidazole)

CCC(C)SSC1=NC=CN1
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INCHI for HMDB0244601 (2-(Sec-butyldisulfanyl)-1h-imidazole)

InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-((1-Methylpropyl)dithio)-1H-imidazoleMeSH
IV 2 compoundMeSH
IV-2 compoundMeSH
1-Methylpropyl-2-imidazolyl disulfideMeSH
PX-12 CompoundMeSH
2-(Butan-2-yldisulphanyl)-1H-imidazoleGenerator
Chemical FormulaC7H12N2S2
Average Molecular Weight188.314
Monoisotopic Molecular Weight188.044189774
IUPAC Name2-(butan-2-yldisulfanyl)-1H-imidazole
Traditional Name2-(sec-butyldisulfanyl)-1H-imidazole
CAS Registry NumberNot Available
SMILES
CCC(C)SSC1=NC=CN1
InChI Identifier
InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)
InChI KeyBPBPYQWMFCTCNG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentImidazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Imidazole
  • Organic disulfide
  • Azacycle
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • 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 IDDB05448
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID189920
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound219104
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 ]