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Showing metabocard for 4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione (HMDB0258758)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:29:21 UTC
Update Date2021-09-26 23:15:54 UTC
HMDB IDHMDB0258758
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione
Description4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione, also known as thiadiazolidinone-8 or NP 01139, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review a significant number of articles have been published on 4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione 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 HMDB0258758 (4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione)

  Mrv1652309112122292D          

 15 16  0  0  0  0            999 V2000
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.0760    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  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
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3D MOL for HMDB0258758 (4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione)

HMDB0258758
     RDKit          3D
4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione
 25 26  0  0  0  0  0  0  0  0999 V2000
   -4.0471   -0.0189   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -0.6274   -0.3592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   -2.2342   -0.3007 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -2.0422    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -2.9278    1.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -0.7263    0.8913 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -0.1643    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675    0.2140    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.4923    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564    1.8726   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    0.9842   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816   -0.2829   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.6559    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529   -0.0030    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979    1.2883    0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5013   -0.8111   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359    0.3042   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    0.8832   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -0.9040    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767    0.7165    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935    2.1959    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    2.8763   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346    1.2406   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714   -1.0024   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -1.6677    1.0181 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  0
 14  2  1  0
 13  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
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3D SDF for HMDB0258758 (4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione)

  Mrv1652309112122292D          

 15 16  0  0  0  0            999 V2000
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.0760    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  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258758

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1SC(=O)N(CC2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O2S/c1-11-9(13)12(10(14)15-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

> <INCHI_KEY>
JDSJDASOXWCHPN-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O2S

> <MOLECULAR_WEIGHT>
222.26

> <EXACT_MASS>
222.046298744

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.64541453462732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
2.0763493363333336

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
58.68470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0258758 (4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione)

HMDB0258758
     RDKit          3D
4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione
 25 26  0  0  0  0  0  0  0  0999 V2000
   -4.0471   -0.0189   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -0.6274   -0.3592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   -2.2342   -0.3007 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -2.0422    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -2.9278    1.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -0.7263    0.8913 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -0.1643    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675    0.2140    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.4923    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564    1.8726   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    0.9842   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816   -0.2829   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.6559    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529   -0.0030    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979    1.2883    0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5013   -0.8111   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359    0.3042   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    0.8832   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -0.9040    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767    0.7165    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935    2.1959    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    2.8763   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346    1.2406   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714   -1.0024   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -1.6677    1.0181 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  0
 14  2  1  0
 13  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
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PDB for HMDB0258758 (4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione)

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       3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.802  -2.425   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.512  -2.854   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       4.572  -4.795   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.127  -6.041   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       2.556  -3.330   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       5.477  -6.041   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.851  -7.448   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.756  -8.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.129 -10.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.598 -10.261   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.693  -9.015   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.319  -7.609   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2                                                       
CONECT    9    5   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0258758 (4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione)

COMPND    HMDB0258758
HETATM    1  C1  UNL     1      -4.047  -0.019  -1.040  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.880  -0.627  -0.359  1.00  0.00           N  
HETATM    3  S1  UNL     1      -2.399  -2.234  -0.301  1.00  0.00           S  
HETATM    4  C2  UNL     1      -1.006  -2.042   0.661  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.172  -2.928   1.074  1.00  0.00           O  
HETATM    6  N2  UNL     1      -0.984  -0.726   0.891  1.00  0.00           N  
HETATM    7  C3  UNL     1       0.121  -0.164   1.726  1.00  0.00           C  
HETATM    8  C4  UNL     1       1.267   0.214   0.906  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.393   1.492   0.356  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.456   1.873  -0.415  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.468   0.984  -0.682  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.382  -0.283  -0.159  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.302  -0.656   0.619  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.953  -0.003   0.362  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.998   1.288   0.544  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.501  -0.811  -1.634  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.736   0.304  -0.208  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.756   0.883  -1.582  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.429  -0.904   2.488  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.277   0.716   2.296  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.593   2.196   0.567  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.526   2.876  -0.829  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.335   1.241  -1.290  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.171  -1.002  -0.358  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.265  -1.668   1.018  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   14
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   14
CONECT    7    8   19   20
CONECT    8    9    9   13
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   25
CONECT   14   15   15
END
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SMILES for HMDB0258758 (4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione)

CN1SC(=O)N(CC2=CC=CC=C2)C1=O
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INCHI for HMDB0258758 (4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione)

InChI=1S/C10H10N2O2S/c1-11-9(13)12(10(14)15-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
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Synonyms
ValueSource
NP 01139ChEBI
Thiadiazolidinone-8ChEBI
Chemical FormulaC10H10N2O2S
Average Molecular Weight222.26
Monoisotopic Molecular Weight222.046298744
IUPAC Name4-benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione
Traditional Name4-benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione
CAS Registry NumberNot Available
SMILES
CN1SC(=O)N(CC2=CC=CC=C2)C1=O
InChI Identifier
InChI=1S/C10H10N2O2S/c1-11-9(13)12(10(14)15-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChI KeyJDSJDASOXWCHPN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Thiadiazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen 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
PropertyValueSource
logP1.12ALOGPS
logP2.08ChemAxon
logS-1.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.62 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.68 m³·mol⁻¹ChemAxon
Polarizability21.65 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9210000000-c9cccefa20899f9f560b2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione 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 ID3337968
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4124851
PDB IDNot Available
ChEBI ID147411
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 ]