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Showing metabocard for Thiram (HMDB0259039)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:57:03 UTC
Update Date2022-11-23 22:29:20 UTC
HMDB IDHMDB0259039
Secondary Accession NumbersNone
Metabolite Identification
Common NameThiram
DescriptionThiram, also known as rezifilm or [me2nc(S)S]2, belongs to the class of organic compounds known as thiuram disulfides. These are organic disulfides that have the general structural formula RN(R')C(=S)SSC(=S)N(R\")R\"', where R-R\"'=alkyl groups. Based on a literature review a small amount of articles have been published on Thiram. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiram is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiram 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 HMDB0259039 (Thiram)


  Mrv0541 08291403462D          

 12 11  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259039 (Thiram)

HMDB0259039
     RDKit          3D
thiram
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.6654   -0.9770    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579   -0.3613    0.3351 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -0.3491   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851    0.2168    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982    0.9182   -1.2369 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    0.1777    1.5072 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    1.1200    0.9915 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   -0.0332    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -1.5853    0.1016 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    0.3641   -0.1479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296    1.7569    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682   -0.5887   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -1.0334    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -1.9791    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.3997    2.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -1.1987   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057    0.5788   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778   -0.4023   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386    1.8518    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284    2.3507   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263    2.1250    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3220   -0.3006   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733   -0.6584   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121   -1.5934   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0259039 (Thiram)


  Mrv0541 08291403462D          

 12 11  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259039

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C(=S)SSC(=S)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3

> <INCHI_KEY>
KUAZQDVKQLNFPE-UHFFFAOYSA-N

> <FORMULA>
C6H12N2S4

> <MOLECULAR_WEIGHT>
240.433

> <EXACT_MASS>
239.988331154

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
23.95558650588943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl[(dimethylcarbamothioyl)disulfanyl]carbothioamide

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.732527103333333

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
69.2408

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tulisan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0259039 (Thiram)

HMDB0259039
     RDKit          3D
thiram
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.6654   -0.9770    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579   -0.3613    0.3351 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -0.3491   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851    0.2168    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982    0.9182   -1.2369 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    0.1777    1.5072 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    1.1200    0.9915 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   -0.0332    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -1.5853    0.1016 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    0.3641   -0.1479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296    1.7569    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682   -0.5887   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -1.0334    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -1.9791    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.3997    2.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -1.1987   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057    0.5788   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778   -0.4023   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386    1.8518    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284    2.3507   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263    2.1250    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3220   -0.3006   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733   -0.6584   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121   -1.5934   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END
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PDB for HMDB0259039 (Thiram)

HEADER    PROTEIN                                 29-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-14         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.645  -0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.976   2.104   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       7.645   1.334   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       2.310  -0.206   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       6.311   3.644   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       3.644   2.104   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    8                                                            
CONECT    5    7    9   11                                                  
CONECT    6    8   10   12                                                  
CONECT    7    1    2    5                                                  
CONECT    8    3    4    6                                                  
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    5   12                                                       
CONECT   12    6   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0259039 (Thiram)

COMPND    HMDB0259039
HETATM    1  C1  UNL     1       3.665  -0.977   1.609  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.358  -0.361   0.335  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.351  -0.349  -0.744  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.085   0.217   0.176  1.00  0.00           C  
HETATM    5  S1  UNL     1       1.698   0.918  -1.237  1.00  0.00           S  
HETATM    6  S2  UNL     1       0.919   0.178   1.507  1.00  0.00           S  
HETATM    7  S3  UNL     1      -0.913   1.120   0.992  1.00  0.00           S  
HETATM    8  C4  UNL     1      -2.063  -0.033   0.274  1.00  0.00           C  
HETATM    9  S4  UNL     1      -1.616  -1.585   0.102  1.00  0.00           S  
HETATM   10  N2  UNL     1      -3.349   0.364  -0.148  1.00  0.00           N  
HETATM   11  C5  UNL     1      -3.730   1.757   0.015  1.00  0.00           C  
HETATM   12  C6  UNL     1      -4.268  -0.589  -0.728  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.756  -1.033   1.776  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.184  -1.979   1.608  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.148  -0.400   2.417  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.191  -1.199  -1.417  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.206   0.579  -1.312  1.00  0.00           H  
HETATM   18  H6  UNL     1       5.378  -0.402  -0.369  1.00  0.00           H  
HETATM   19  H7  UNL     1      -4.839   1.852   0.097  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.328   2.351  -0.837  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.226   2.125   0.932  1.00  0.00           H  
HETATM   22  H10 UNL     1      -5.322  -0.301  -0.492  1.00  0.00           H  
HETATM   23  H11 UNL     1      -4.173  -0.658  -1.831  1.00  0.00           H  
HETATM   24  H12 UNL     1      -4.112  -1.593  -0.288  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4
CONECT    3   16   17   18
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   12
CONECT   11   19   20   21
CONECT   12   22   23   24
END
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SMILES for HMDB0259039 (Thiram)

CN(C)C(=S)SSC(=S)N(C)C
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INCHI for HMDB0259039 (Thiram)

InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[Me2nc(S)S]2ChEBI
alpha,Alpha'-dithiobis(dimethylthio)formamideChEBI
ArasanChEBI
Bis((dimethylamino)carbonothioyl) disulfideChEBI
Bis(dimethyl thiocarbamoyl)disulfideChEBI
Bis(dimethyl-thiocarbamoyl)-disulfidChEBI
Bis(dimethylthiocarbamoyl) disulfideChEBI
Disulfure de tetramethylthiourameChEBI
N,N'-(dithiodicarbonothioyl)bis(N-methylmethanamine)ChEBI
N,N-Tetramethylthiuram disulfideChEBI
N(1),N(1),N(3),N(3)-Tetramethyl-2-dithioperoxy-1,3-dithiodicarbonic diamideChEBI
NomersanChEBI
PomarsolChEBI
RezifilmChEBI
Tetramethyl-thiram disulfidChEBI
Tetramethylenethiuram disulfideChEBI
Tetramethylthioperoxydicarbonic diamideChEBI
Tetramethylthiuram disulfideChEBI
Tetramethylthiurane disulfideChEBI
Tetrathiuram disulfideChEBI
ThirameChEBI
ThiramumChEBI
ThiuramChEBI
TiramoChEBI
TMTDChEBI
a,Alpha'-dithiobis(dimethylthio)formamideGenerator
Α,alpha'-dithiobis(dimethylthio)formamideGenerator
Bis((dimethylamino)carbonothioyl) disulphideGenerator
Bis(dimethyl thiocarbamoyl)disulphideGenerator
Bis(dimethyl-thiocarbamoyl)-disulphidGenerator
Bis(dimethylthiocarbamoyl) disulphideGenerator
Disulphure de tetramethylthiourameGenerator
N,N-Tetramethylthiuram disulphideGenerator
Tetramethyl-thiram disulphidGenerator
Tetramethylenethiuram disulphideGenerator
Tetramethylthiuram disulphideGenerator
Tetramethylthiurane disulphideGenerator
Tetrathiuram disulphideGenerator
BacteriostatMeSH
Disulfide, TMTMeSH
Disulfide, tetramethylthiuramMeSH
NobecutanMeSH
Novartis brand OF thiramMeSH
Sadoplon 75MeSH
TMT DisulfideMeSH
Thiram novartis brandMeSH
Thiuram DMeSH
Chemical FormulaC6H12N2S4
Average Molecular Weight240.433
Monoisotopic Molecular Weight239.988331154
IUPAC NameN,N-dimethyl[(dimethylcarbamothioyl)disulfanyl]carbothioamide
Traditional Nametulisan
CAS Registry NumberNot Available
SMILES
CN(C)C(=S)SSC(=S)N(C)C
InChI Identifier
InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3
InChI KeyKUAZQDVKQLNFPE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiuram disulfides. These are organic disulfides that have the general structural formula RN(R')C(=S)SSC(=S)N(R\")R\"', where R-R\"'=alkyl groups.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentThiuram disulfides
Alternative Parents
Substituents
  • Thiuram disulfide
  • Organic disulfide
  • Sulfenyl compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
Role
Industrial applicationBiological role
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
logP2.18ALOGPS
logP2.73ChemAxon
logS-3.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area6.48 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.24 m³·mol⁻¹ChemAxon
Polarizability23.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+145.63330932474
DeepCCS[M-H]-143.14430932474
DeepCCS[M-2H]-178.76330932474
DeepCCS[M+Na]+153.77830932474
AllCCS[M+H]+143.532859911
AllCCS[M+H-H2O]+140.532859911
AllCCS[M+NH4]+146.232859911
AllCCS[M+Na]+147.032859911
AllCCS[M-H]-144.032859911
AllCCS[M+Na-2H]-146.032859911
AllCCS[M+HCOO]-148.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
thiramCN(C)C(=S)SSC(=S)N(C)C2934.8Standard polar33892256
thiramCN(C)C(=S)SSC(=S)N(C)C2177.9Standard non polar33892256
thiramCN(C)C(=S)SSC(=S)N(C)C2287.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Thiram EI-B (Non-derivatized)splash10-000i-9200000000-3176c2cc9dbce01ef4c92017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiram GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9200000000-186abf8e63e96d7b032c2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiram GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-000i-9110000000-680db3c35e233a6adc422014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiram LC-ESI-QFT , positive-QTOFsplash10-00kr-9500000000-966638d96c710bf456e52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiram LC-ESI-QFT , positive-QTOFsplash10-00kr-9500000000-655730e2165af288d75a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiram LC-ESI-QFT , positive-QTOFsplash10-00kr-9500000000-3a413412b7a0118b070c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiram LC-ESI-QFT , positive-QTOFsplash10-000i-9300000000-5b8a4f6d41f378cf29a12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiram LC-ESI-QFT , positive-QTOFsplash10-000i-9100000000-b131435727d0c4e3d1c42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiram LC-ESI-QFT , positive-QTOFsplash10-000i-9000000000-e674634ee610817bba102017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiram LC-ESI-QFT , positive-QTOFsplash10-00dr-9000000000-b0e28e2ac94e3d91d4fc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiram LC-ESI-QFT , positive-QTOFsplash10-00di-9000000000-bedd63a43116dc7a64222017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiram LC-ESI-QFT , positive-QTOFsplash10-00di-9000000000-c765d6bfbf552e392e552017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiram 15V, Positive-QTOFsplash10-00kr-9500000000-41f604f1dc6ad5c36f242021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiram 30V, Positive-QTOFsplash10-00kr-9500000000-9e8a5caaad93e5ba4ac52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiram 60V, Positive-QTOFsplash10-000i-9300000000-bbf872f0706e5399e8082021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiram 45V, Positive-QTOFsplash10-00kr-9500000000-b73fc41f690f7f9f6e232021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiram 120V, Positive-QTOFsplash10-00dr-9000000000-c6affd9d82bfe88ac92d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiram 75V, Positive-QTOFsplash10-000i-9100000000-171b47e8d07877dc3d2e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiram 90V, Positive-QTOFsplash10-000i-9000000000-7aed0fc7826517a531872021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiram 10V, Positive-QTOFsplash10-0006-0090000000-dcb018b029d276aeb0852016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiram 20V, Positive-QTOFsplash10-0006-0090000000-a9b0228808776b7a32e82016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiram 40V, Positive-QTOFsplash10-0006-2290000000-2403521f5099e3bb86fa2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiram 10V, Negative-QTOFsplash10-000i-0090000000-477c3ba73e9cd05e0f5f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiram 20V, Negative-QTOFsplash10-000i-0590000000-0bf29d2c4e694829a0332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiram 40V, Negative-QTOFsplash10-00mt-0940000000-694caa2a24999a21fb052016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 IDDB13245
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5256
KEGG Compound IDC11160
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThiram
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID9495
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1288241
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 ]