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Showing metabocard for Tiamenidine (HMDB0259067)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:00:15 UTC
Update Date2021-09-26 23:16:22 UTC
HMDB IDHMDB0259067
Secondary Accession NumbersNone
Metabolite Identification
Common NameTiamenidine
DescriptionTiamenidine, also known as symcor base TTS or HOE 440, belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional group. Based on a literature review a significant number of articles have been published on Tiamenidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tiamenidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tiamenidine 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 HMDB0259067 (Tiamenidine)

  Mrv1652309112123002D          

 13 14  0  0  0  0            999 V2000
    2.5330    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -1.9248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -0.8852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.2573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    1.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    0.5349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -2.5922    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259067 (Tiamenidine)

HMDB0259067
     RDKit          3D
Tiamenidine
 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1419   -0.7871   -1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -0.3538    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747   -0.9352    0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624   -0.1719    2.4490 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    0.8620    1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948    2.0195    2.9600 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    0.5774    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    1.2823   -0.1301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    0.7870   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403    1.4969   -0.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304    0.7155   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -0.7009   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -0.5603   -0.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -0.1384   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -1.8125   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815   -0.8397   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   -1.7041    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    2.1665   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097    0.9891    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938    0.7799   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214   -0.9226    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867   -1.3926   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   -1.3570   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  7  2  1  0
 13  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  8 18  1  0
 11 19  1  0
 11 20  1  0
 12 21  1  0
 12 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0259067 (Tiamenidine)

  Mrv1652309112123002D          

 13 14  0  0  0  0            999 V2000
    2.5330    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -1.9248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -0.8852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.2573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    1.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    0.5349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -2.5922    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259067

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CSC(Cl)=C1NC1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10ClN3S/c1-5-4-13-7(9)6(5)12-8-10-2-3-11-8/h4H,2-3H2,1H3,(H2,10,11,12)

> <INCHI_KEY>
CVWILQHZFWRYPB-UHFFFAOYSA-N

> <FORMULA>
C8H10ClN3S

> <MOLECULAR_WEIGHT>
215.7

> <EXACT_MASS>
215.0283962

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.395918080459882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-chloro-4-methylthiophen-3-yl)-4,5-dihydro-1H-imidazol-2-amine

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.3409033413333336

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.521833123460967

> <JCHEM_POLAR_SURFACE_AREA>
36.42

> <JCHEM_REFRACTIVITY>
55.590900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tiamenidine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0259067 (Tiamenidine)

HMDB0259067
     RDKit          3D
Tiamenidine
 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1419   -0.7871   -1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -0.3538    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747   -0.9352    0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624   -0.1719    2.4490 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    0.8620    1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948    2.0195    2.9600 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    0.5774    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    1.2823   -0.1301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    0.7870   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403    1.4969   -0.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304    0.7155   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -0.7009   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -0.5603   -0.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -0.1384   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -1.8125   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815   -0.8397   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   -1.7041    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    2.1665   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097    0.9891    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938    0.7799   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214   -0.9226    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867   -1.3926   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   -1.3570   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  7  2  1  0
 13  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  8 18  1  0
 11 19  1  0
 11 20  1  0
 12 21  1  0
 12 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0259067 (Tiamenidine)

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       4.728   0.317   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.728  -1.223   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.974  -2.128   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       5.498  -3.593   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       3.958  -3.593   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.482  -2.128   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.018  -1.652   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.698  -0.146   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.291   0.480   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.452   2.012   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.958   2.332   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.728   0.998   0.000  0.00  0.00           N+0
HETATM   13 Cl   UNK     0       3.053  -4.839   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
CONECT   13    5                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0259067 (Tiamenidine)

COMPND    HMDB0259067
HETATM    1  C1  UNL     1       2.142  -0.787  -1.340  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.169  -0.354   0.113  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.075  -0.935   0.958  1.00  0.00           C  
HETATM    4  S1  UNL     1       2.762  -0.172   2.449  1.00  0.00           S  
HETATM    5  C4  UNL     1       1.496   0.862   1.966  1.00  0.00           C  
HETATM    6 CL1  UNL     1       0.595   2.019   2.960  1.00  0.00          CL  
HETATM    7  C5  UNL     1       1.352   0.577   0.637  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.340   1.282  -0.130  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.977   0.787  -0.252  1.00  0.00           C  
HETATM   10  N2  UNL     1      -2.040   1.497  -0.208  1.00  0.00           N  
HETATM   11  C7  UNL     1      -3.230   0.715  -0.360  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.724  -0.701  -0.047  1.00  0.00           C  
HETATM   13  N3  UNL     1      -1.343  -0.560  -0.446  1.00  0.00           N  
HETATM   14  H1  UNL     1       1.480  -0.138  -1.934  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.703  -1.812  -1.312  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.181  -0.840  -1.743  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.828  -1.704   0.756  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.682   2.167  -0.568  1.00  0.00           H  
HETATM   19  H6  UNL     1      -4.010   0.989   0.385  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.594   0.780  -1.407  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.821  -0.923   1.026  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.287  -1.393  -0.696  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.778  -1.357  -0.806  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    7
CONECT    3    4   17
CONECT    4    5
CONECT    5    6    7    7
CONECT    7    8
CONECT    8    9   18
CONECT    9   10   10   13
CONECT   10   11
CONECT   11   12   19   20
CONECT   12   13   21   22
CONECT   13   23
END
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SMILES for HMDB0259067 (Tiamenidine)

CC1=CSC(Cl)=C1NC1=NCCN1
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INCHI for HMDB0259067 (Tiamenidine)

InChI=1S/C8H10ClN3S/c1-5-4-13-7(9)6(5)12-8-10-2-3-11-8/h4H,2-3H2,1H3,(H2,10,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Symcor base TTSKegg
2-Chloro-4-methyl-3-(2'-imidazolin-2'-ylamino)thiopheneHMDB
HOE 440HMDB
ThiamenidineHMDB
Tiamenidine monohydrochlorideHMDB
Chemical FormulaC8H10ClN3S
Average Molecular Weight215.7
Monoisotopic Molecular Weight215.0283962
IUPAC NameN-(2-chloro-4-methylthiophen-3-yl)-4,5-dihydro-1H-imidazol-2-amine
Traditional Nametiamenidine
CAS Registry NumberNot Available
SMILES
CC1=CSC(Cl)=C1NC1=NCCN1
InChI Identifier
InChI=1S/C8H10ClN3S/c1-5-4-13-7(9)6(5)12-8-10-2-3-11-8/h4H,2-3H2,1H3,(H2,10,11,12)
InChI KeyCVWILQHZFWRYPB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional group.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAryl halides
Sub ClassAryl chlorides
Direct ParentAryl chlorides
Alternative Parents
Substituents
  • Aryl chloride
  • 2-imidazoline
  • Heteroaromatic compound
  • Thiophene
  • Guanidine
  • Azacycle
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organochloride
  • 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

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tiamenidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kr-6920000000-3efc903b729169abddeb2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tiamenidine 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 ID36548
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTiamenidine
METLIN IDNot Available
PubChem Compound39974
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 ]