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Showing metabocard for Metallibure (HMDB0254500)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:50:11 UTC
Update Date2021-09-26 23:08:32 UTC
HMDB IDHMDB0254500
Secondary Accession NumbersNone
Metabolite Identification
Common NameMetallibure
DescriptionN-{[methylthio(carbonoimidyl)]amino}but-3-ene-2-carbamimidothioic acid belongs to the class of organic compounds known as thiosemicarbazides. Thiosemicarbazides are compounds containing a derivative of thiosemicarbazide with the general structure R1N(R2)N(R3)C(=S)N(R4)R5 (R1-R5=H, alkyl, aryl) where the ketone group has carbonyl group has been replaced with a thiocarbonyl group. N-{[methylthio(carbonoimidyl)]amino}but-3-ene-2-carbamimidothioic acid is a very weakly acidic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Metallibure is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Metallibure 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 HMDB0254500 (Metallibure)


  Mrv1533004171501142D          

 13 12  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
Download

3D MOL for HMDB0254500 (Metallibure)

HMDB0254500
     RDKit          3D
Metallibure
 27 26  0  0  0  0  0  0  0  0999 V2000
   -2.0867   -1.6675    1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095   -0.9494    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    0.5364    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    1.2399   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    0.9826    1.6241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    0.7431    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739    1.2752    2.3669 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    0.0674    0.1321 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -0.1389   -0.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    0.0067   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    0.4340   -2.7015 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -0.2242   -1.5531 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -0.6028   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -2.7443    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -1.1945    2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805   -1.4337   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    0.8251    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    0.4806   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303    1.9840   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622    1.8434   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706    1.4836    2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -0.2770   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -0.4162    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -0.1206   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129   -0.5270   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   -1.6414   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    0.0354    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  8 22  1  0
  9 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
M  END
Download

3D SDF for HMDB0254500 (Metallibure)


  Mrv1533004171501142D          

 13 12  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254500

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=S)NNC(=S)NC(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N4S2/c1-4-5(2)9-7(13)11-10-6(12)8-3/h4-5H,1H2,2-3H3,(H2,8,10,12)(H2,9,11,13)

> <INCHI_KEY>
CGFFKDRVHZIQHL-UHFFFAOYSA-N

> <FORMULA>
C7H14N4S2

> <MOLECULAR_WEIGHT>
218.34

> <EXACT_MASS>
218.065988815

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.086099131701488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(but-3-en-2-yl)-1-[(methylcarbamothioyl)amino]thiourea

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
1.088087384

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.712064359488977

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.953360075212132

> <JCHEM_POLAR_SURFACE_AREA>
48.12

> <JCHEM_REFRACTIVITY>
64.0419

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methallibure

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0254500 (Metallibure)

HMDB0254500
     RDKit          3D
Metallibure
 27 26  0  0  0  0  0  0  0  0999 V2000
   -2.0867   -1.6675    1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095   -0.9494    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    0.5364    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    1.2399   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    0.9826    1.6241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    0.7431    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739    1.2752    2.3669 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    0.0674    0.1321 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -0.1389   -0.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    0.0067   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    0.4340   -2.7015 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -0.2242   -1.5531 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -0.6028   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -2.7443    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -1.1945    2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805   -1.4337   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    0.8251    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    0.4806   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303    1.9840   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622    1.8434   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706    1.4836    2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -0.2770   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -0.4162    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -0.1206   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129   -0.5270   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   -1.6414   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    0.0354    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  8 22  1  0
  9 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
M  END
Download

PDB for HMDB0254500 (Metallibure)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.596   4.771   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       6.930   2.461   0.000  0.00  0.00           S+0
HETATM    5  N   UNK     0       8.264   4.771   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       9.597   4.001   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      10.931   6.311   0.000  0.00  0.00           S+0
HETATM    9  N   UNK     0      12.265   4.001   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.598   6.311   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0254500 (Metallibure)

COMPND    HMDB0254500
HETATM    1  C1  UNL     1      -2.087  -1.668   1.571  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.609  -0.949   0.604  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.683   0.536   0.735  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.597   1.240  -0.593  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.639   0.983   1.624  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.284   0.743   1.311  1.00  0.00           C  
HETATM    7  S1  UNL     1       0.874   1.275   2.367  1.00  0.00           S  
HETATM    8  N2  UNL     1       0.108   0.067   0.132  1.00  0.00           N  
HETATM    9  N3  UNL     1       1.460  -0.139  -0.120  1.00  0.00           N  
HETATM   10  C6  UNL     1       2.045   0.007  -1.402  1.00  0.00           C  
HETATM   11  S2  UNL     1       1.165   0.434  -2.701  1.00  0.00           S  
HETATM   12  N4  UNL     1       3.419  -0.224  -1.553  1.00  0.00           N  
HETATM   13  C7  UNL     1       4.217  -0.603  -0.419  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.017  -2.744   1.510  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.702  -1.194   2.474  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.981  -1.434  -0.273  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.657   0.825   1.206  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.687   0.481  -1.387  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.430   1.984  -0.668  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.662   1.843  -0.713  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.871   1.484   2.502  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.581  -0.277  -0.548  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.034  -0.416   0.720  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.860  -0.121  -2.488  1.00  0.00           H  
HETATM   25  H12 UNL     1       5.313  -0.527  -0.630  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.955  -1.641  -0.095  1.00  0.00           H  
HETATM   27  H14 UNL     1       4.038   0.035   0.473  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4    5   17
CONECT    4   18   19   20
CONECT    5    6   21
CONECT    6    7    7    8
CONECT    8    9   22
CONECT    9   10   23
CONECT   10   11   11   12
CONECT   12   13   24
CONECT   13   25   26   27
END
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SMILES for HMDB0254500 (Metallibure)

CNC(=S)NNC(=S)NC(C)C=C
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INCHI for HMDB0254500 (Metallibure)

InChI=1S/C7H14N4S2/c1-4-5(2)9-7(13)11-10-6(12)8-3/h4-5H,1H2,2-3H3,(H2,8,10,12)(H2,9,11,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-{[methylthio(carbonoimidyl)]amino}but-3-ene-2-carbamimidothioateGenerator
ICI-33828metallibureChEMBL
MetalliburMeSH
SuisynchronMeSH
TurisynchronMeSH
AimaxMeSH
Chemical FormulaC7H14N4S2
Average Molecular Weight218.34
Monoisotopic Molecular Weight218.065988815
IUPAC Name3-(but-3-en-2-yl)-1-[(methylcarbamothioyl)amino]thiourea
Traditional Namemethallibure
CAS Registry NumberNot Available
SMILES
CNC(=S)NNC(=S)NC(C)C=C
InChI Identifier
InChI=1S/C7H14N4S2/c1-4-5(2)9-7(13)11-10-6(12)8-3/h4-5H,1H2,2-3H3,(H2,8,10,12)(H2,9,11,13)
InChI KeyCGFFKDRVHZIQHL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiosemicarbazides. Thiosemicarbazides are compounds containing a derivative of thiosemicarbazide with the general structure R1N(R2)N(R3)C(=S)N(R4)R5 (R1-R5=H, alkyl, aryl) where the ketone group has carbonyl group has been replaced with a thiocarbonyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassHydrazines and derivatives
Direct ParentThiosemicarbazides
Alternative Parents
Substituents
  • Thiosemicarbazide
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
PropertyValueSource
logP-0.18ALOGPS
logP1.09ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area48.12 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity64.04 m³·mol⁻¹ChemAxon
Polarizability23.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.3930932474
DeepCCS[M-H]-140.46530932474
DeepCCS[M-2H]-176.91730932474
DeepCCS[M+Na]+152.45530932474
AllCCS[M+H]+148.732859911
AllCCS[M+H-H2O]+145.232859911
AllCCS[M+NH4]+151.832859911
AllCCS[M+Na]+152.832859911
AllCCS[M-H]-148.332859911
AllCCS[M+Na-2H]-150.032859911
AllCCS[M+HCOO]-151.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MetallibureCNC(=S)NNC(=S)NC(C)C=C3632.7Standard polar33892256
MetallibureCNC(=S)NNC(=S)NC(C)C=C1902.7Standard non polar33892256
MetallibureCNC(=S)NNC(=S)NC(C)C=C2447.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Metallibure,1TMS,isomer #1C=CC(C)NC(=S)NNC(=S)N(C)[Si](C)(C)C2207.2Semi standard non polar33892256
Metallibure,1TMS,isomer #1C=CC(C)NC(=S)NNC(=S)N(C)[Si](C)(C)C1938.4Standard non polar33892256
Metallibure,1TMS,isomer #1C=CC(C)NC(=S)NNC(=S)N(C)[Si](C)(C)C3832.5Standard polar33892256
Metallibure,1TMS,isomer #2C=CC(C)NC(=S)NN(C(=S)NC)[Si](C)(C)C2151.0Semi standard non polar33892256
Metallibure,1TMS,isomer #2C=CC(C)NC(=S)NN(C(=S)NC)[Si](C)(C)C1914.8Standard non polar33892256
Metallibure,1TMS,isomer #2C=CC(C)NC(=S)NN(C(=S)NC)[Si](C)(C)C3696.5Standard polar33892256
Metallibure,1TMS,isomer #3C=CC(C)NC(=S)N(NC(=S)NC)[Si](C)(C)C2182.3Semi standard non polar33892256
Metallibure,1TMS,isomer #3C=CC(C)NC(=S)N(NC(=S)NC)[Si](C)(C)C1981.2Standard non polar33892256
Metallibure,1TMS,isomer #3C=CC(C)NC(=S)N(NC(=S)NC)[Si](C)(C)C3728.3Standard polar33892256
Metallibure,1TMS,isomer #4C=CC(C)N(C(=S)NNC(=S)NC)[Si](C)(C)C2208.9Semi standard non polar33892256
Metallibure,1TMS,isomer #4C=CC(C)N(C(=S)NNC(=S)NC)[Si](C)(C)C1997.4Standard non polar33892256
Metallibure,1TMS,isomer #4C=CC(C)N(C(=S)NNC(=S)NC)[Si](C)(C)C4015.5Standard polar33892256
Metallibure,2TMS,isomer #1C=CC(C)N(C(=S)NNC(=S)N(C)[Si](C)(C)C)[Si](C)(C)C2150.3Semi standard non polar33892256
Metallibure,2TMS,isomer #1C=CC(C)N(C(=S)NNC(=S)N(C)[Si](C)(C)C)[Si](C)(C)C2100.5Standard non polar33892256
Metallibure,2TMS,isomer #1C=CC(C)N(C(=S)NNC(=S)N(C)[Si](C)(C)C)[Si](C)(C)C3476.1Standard polar33892256
Metallibure,2TMS,isomer #2C=CC(C)NC(=S)N(NC(=S)N(C)[Si](C)(C)C)[Si](C)(C)C2144.9Semi standard non polar33892256
Metallibure,2TMS,isomer #2C=CC(C)NC(=S)N(NC(=S)N(C)[Si](C)(C)C)[Si](C)(C)C2040.6Standard non polar33892256
Metallibure,2TMS,isomer #2C=CC(C)NC(=S)N(NC(=S)N(C)[Si](C)(C)C)[Si](C)(C)C3335.0Standard polar33892256
Metallibure,2TMS,isomer #3C=CC(C)NC(=S)NN(C(=S)N(C)[Si](C)(C)C)[Si](C)(C)C2157.8Semi standard non polar33892256
Metallibure,2TMS,isomer #3C=CC(C)NC(=S)NN(C(=S)N(C)[Si](C)(C)C)[Si](C)(C)C1921.5Standard non polar33892256
Metallibure,2TMS,isomer #3C=CC(C)NC(=S)NN(C(=S)N(C)[Si](C)(C)C)[Si](C)(C)C3345.6Standard polar33892256
Metallibure,2TMS,isomer #4C=CC(C)N(C(=S)NN(C(=S)NC)[Si](C)(C)C)[Si](C)(C)C2075.4Semi standard non polar33892256
Metallibure,2TMS,isomer #4C=CC(C)N(C(=S)NN(C(=S)NC)[Si](C)(C)C)[Si](C)(C)C2065.6Standard non polar33892256
Metallibure,2TMS,isomer #4C=CC(C)N(C(=S)NN(C(=S)NC)[Si](C)(C)C)[Si](C)(C)C3380.5Standard polar33892256
Metallibure,2TMS,isomer #5C=CC(C)NC(=S)N(N(C(=S)NC)[Si](C)(C)C)[Si](C)(C)C2025.2Semi standard non polar33892256
Metallibure,2TMS,isomer #5C=CC(C)NC(=S)N(N(C(=S)NC)[Si](C)(C)C)[Si](C)(C)C2001.8Standard non polar33892256
Metallibure,2TMS,isomer #5C=CC(C)NC(=S)N(N(C(=S)NC)[Si](C)(C)C)[Si](C)(C)C3211.7Standard polar33892256
Metallibure,2TMS,isomer #6C=CC(C)N(C(=S)N(NC(=S)NC)[Si](C)(C)C)[Si](C)(C)C2108.5Semi standard non polar33892256
Metallibure,2TMS,isomer #6C=CC(C)N(C(=S)N(NC(=S)NC)[Si](C)(C)C)[Si](C)(C)C1997.5Standard non polar33892256
Metallibure,2TMS,isomer #6C=CC(C)N(C(=S)N(NC(=S)NC)[Si](C)(C)C)[Si](C)(C)C3456.6Standard polar33892256
Metallibure,3TMS,isomer #1C=CC(C)N(C(=S)N(NC(=S)N(C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2078.8Semi standard non polar33892256
Metallibure,3TMS,isomer #1C=CC(C)N(C(=S)N(NC(=S)N(C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2115.4Standard non polar33892256
Metallibure,3TMS,isomer #1C=CC(C)N(C(=S)N(NC(=S)N(C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3000.1Standard polar33892256
Metallibure,3TMS,isomer #2C=CC(C)N(C(=S)NN(C(=S)N(C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2101.2Semi standard non polar33892256
Metallibure,3TMS,isomer #2C=CC(C)N(C(=S)NN(C(=S)N(C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2101.6Standard non polar33892256
Metallibure,3TMS,isomer #2C=CC(C)N(C(=S)NN(C(=S)N(C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2971.6Standard polar33892256
Metallibure,3TMS,isomer #3C=CC(C)NC(=S)N(N(C(=S)N(C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2081.1Semi standard non polar33892256
Metallibure,3TMS,isomer #3C=CC(C)NC(=S)N(N(C(=S)N(C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2066.0Standard non polar33892256
Metallibure,3TMS,isomer #3C=CC(C)NC(=S)N(N(C(=S)N(C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2819.3Standard polar33892256
Metallibure,3TMS,isomer #4C=CC(C)N(C(=S)N(N(C(=S)NC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2075.3Semi standard non polar33892256
Metallibure,3TMS,isomer #4C=CC(C)N(C(=S)N(N(C(=S)NC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2109.4Standard non polar33892256
Metallibure,3TMS,isomer #4C=CC(C)N(C(=S)N(N(C(=S)NC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2851.5Standard polar33892256
Metallibure,4TMS,isomer #1C=CC(C)N(C(=S)N(N(C(=S)N(C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2172.1Semi standard non polar33892256
Metallibure,4TMS,isomer #1C=CC(C)N(C(=S)N(N(C(=S)N(C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2210.0Standard non polar33892256
Metallibure,4TMS,isomer #1C=CC(C)N(C(=S)N(N(C(=S)N(C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2489.0Standard polar33892256
Metallibure,1TBDMS,isomer #1C=CC(C)NC(=S)NNC(=S)N(C)[Si](C)(C)C(C)(C)C2408.1Semi standard non polar33892256
Metallibure,1TBDMS,isomer #1C=CC(C)NC(=S)NNC(=S)N(C)[Si](C)(C)C(C)(C)C2162.3Standard non polar33892256
Metallibure,1TBDMS,isomer #1C=CC(C)NC(=S)NNC(=S)N(C)[Si](C)(C)C(C)(C)C3906.5Standard polar33892256
Metallibure,1TBDMS,isomer #2C=CC(C)NC(=S)NN(C(=S)NC)[Si](C)(C)C(C)(C)C2334.9Semi standard non polar33892256
Metallibure,1TBDMS,isomer #2C=CC(C)NC(=S)NN(C(=S)NC)[Si](C)(C)C(C)(C)C2118.3Standard non polar33892256
Metallibure,1TBDMS,isomer #2C=CC(C)NC(=S)NN(C(=S)NC)[Si](C)(C)C(C)(C)C3700.0Standard polar33892256
Metallibure,1TBDMS,isomer #3C=CC(C)NC(=S)N(NC(=S)NC)[Si](C)(C)C(C)(C)C2371.9Semi standard non polar33892256
Metallibure,1TBDMS,isomer #3C=CC(C)NC(=S)N(NC(=S)NC)[Si](C)(C)C(C)(C)C2183.2Standard non polar33892256
Metallibure,1TBDMS,isomer #3C=CC(C)NC(=S)N(NC(=S)NC)[Si](C)(C)C(C)(C)C3721.4Standard polar33892256
Metallibure,1TBDMS,isomer #4C=CC(C)N(C(=S)NNC(=S)NC)[Si](C)(C)C(C)(C)C2416.4Semi standard non polar33892256
Metallibure,1TBDMS,isomer #4C=CC(C)N(C(=S)NNC(=S)NC)[Si](C)(C)C(C)(C)C2213.1Standard non polar33892256
Metallibure,1TBDMS,isomer #4C=CC(C)N(C(=S)NNC(=S)NC)[Si](C)(C)C(C)(C)C4000.6Standard polar33892256
Metallibure,2TBDMS,isomer #1C=CC(C)N(C(=S)NNC(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2625.0Semi standard non polar33892256
Metallibure,2TBDMS,isomer #1C=CC(C)N(C(=S)NNC(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2536.3Standard non polar33892256
Metallibure,2TBDMS,isomer #1C=CC(C)N(C(=S)NNC(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3504.3Standard polar33892256
Metallibure,2TBDMS,isomer #2C=CC(C)NC(=S)N(NC(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2556.0Semi standard non polar33892256
Metallibure,2TBDMS,isomer #2C=CC(C)NC(=S)N(NC(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2469.1Standard non polar33892256
Metallibure,2TBDMS,isomer #2C=CC(C)NC(=S)N(NC(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3386.9Standard polar33892256
Metallibure,2TBDMS,isomer #3C=CC(C)NC(=S)NN(C(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2567.3Semi standard non polar33892256
Metallibure,2TBDMS,isomer #3C=CC(C)NC(=S)NN(C(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2383.9Standard non polar33892256
Metallibure,2TBDMS,isomer #3C=CC(C)NC(=S)NN(C(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3346.1Standard polar33892256
Metallibure,2TBDMS,isomer #4C=CC(C)N(C(=S)NN(C(=S)NC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2521.5Semi standard non polar33892256
Metallibure,2TBDMS,isomer #4C=CC(C)N(C(=S)NN(C(=S)NC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2462.8Standard non polar33892256
Metallibure,2TBDMS,isomer #4C=CC(C)N(C(=S)NN(C(=S)NC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3383.9Standard polar33892256
Metallibure,2TBDMS,isomer #5C=CC(C)NC(=S)N(N(C(=S)NC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2442.5Semi standard non polar33892256
Metallibure,2TBDMS,isomer #5C=CC(C)NC(=S)N(N(C(=S)NC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2409.6Standard non polar33892256
Metallibure,2TBDMS,isomer #5C=CC(C)NC(=S)N(N(C(=S)NC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3206.5Standard polar33892256
Metallibure,2TBDMS,isomer #6C=CC(C)N(C(=S)N(NC(=S)NC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2530.6Semi standard non polar33892256
Metallibure,2TBDMS,isomer #6C=CC(C)N(C(=S)N(NC(=S)NC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2424.0Standard non polar33892256
Metallibure,2TBDMS,isomer #6C=CC(C)N(C(=S)N(NC(=S)NC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3394.7Standard polar33892256
Metallibure,3TBDMS,isomer #1C=CC(C)N(C(=S)N(NC(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2806.0Semi standard non polar33892256
Metallibure,3TBDMS,isomer #1C=CC(C)N(C(=S)N(NC(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2714.5Standard non polar33892256
Metallibure,3TBDMS,isomer #1C=CC(C)N(C(=S)N(NC(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3110.7Standard polar33892256
Metallibure,3TBDMS,isomer #2C=CC(C)N(C(=S)NN(C(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2798.3Semi standard non polar33892256
Metallibure,3TBDMS,isomer #2C=CC(C)N(C(=S)NN(C(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2708.1Standard non polar33892256
Metallibure,3TBDMS,isomer #2C=CC(C)N(C(=S)NN(C(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3089.3Standard polar33892256
Metallibure,3TBDMS,isomer #3C=CC(C)NC(=S)N(N(C(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2756.4Semi standard non polar33892256
Metallibure,3TBDMS,isomer #3C=CC(C)NC(=S)N(N(C(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2682.9Standard non polar33892256
Metallibure,3TBDMS,isomer #3C=CC(C)NC(=S)N(N(C(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2970.0Standard polar33892256
Metallibure,3TBDMS,isomer #4C=CC(C)N(C(=S)N(N(C(=S)NC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2716.6Semi standard non polar33892256
Metallibure,3TBDMS,isomer #4C=CC(C)N(C(=S)N(N(C(=S)NC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2678.7Standard non polar33892256
Metallibure,3TBDMS,isomer #4C=CC(C)N(C(=S)N(N(C(=S)NC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2980.5Standard polar33892256
Metallibure,4TBDMS,isomer #1C=CC(C)N(C(=S)N(N(C(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3044.0Semi standard non polar33892256
Metallibure,4TBDMS,isomer #1C=CC(C)N(C(=S)N(N(C(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2948.8Standard non polar33892256
Metallibure,4TBDMS,isomer #1C=CC(C)N(C(=S)N(N(C(=S)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2811.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Metallibure GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9410000000-102402c152f2c87dcf602021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Metallibure GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metallibure 10V, Positive-QTOFsplash10-014i-0390000000-72dc69f9ac4a28a77d1b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metallibure 20V, Positive-QTOFsplash10-02t9-8910000000-8b455aaff503e51fa4ec2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metallibure 40V, Positive-QTOFsplash10-0ab9-9100000000-9e9e962812acfce86c9c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metallibure 10V, Negative-QTOFsplash10-0cdi-9540000000-b1b89da29769a9cb064e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metallibure 20V, Negative-QTOFsplash10-0a4i-9000000000-08ae6efc543ab82c3d7f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metallibure 40V, Negative-QTOFsplash10-0a4i-9000000000-88d5b0f53fbc0a44507f2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13559
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 ]