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Showing metabocard for Trimethylthiourea (HMDB0259244)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:44:39 UTC
Update Date2022-11-23 22:29:21 UTC
HMDB IDHMDB0259244
Secondary Accession NumbersNone
Metabolite Identification
Common NameTrimethylthiourea
DescriptionN,N,N'-trimethylcarbamimidothioic acid belongs to the class of organic compounds known as thioureas. These are organic compounds containing the thiourea functional group, a derivative of urea with the general structure (R1(N)R2C(=S)(R3)R4, R1-R4=H, alkyl, aryl), obtained by replacing the carbonyl group of urea with a thiocarbonyl group. Based on a literature review a significant number of articles have been published on N,N,N'-trimethylcarbamimidothioic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trimethylthiourea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trimethylthiourea 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 HMDB0259244 (Trimethylthiourea)


  Mrv1533004261504372D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   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
    2.0625    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   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
    0.0000    0.0000    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
  5  7  1  0  0  0  0
M  END
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3D MOL for HMDB0259244 (Trimethylthiourea)

HMDB0259244
     RDKit          3D
TRIMETHYLTHIOUREA
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.2241    0.5392    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -0.0462   -0.8495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980   -0.3689   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621   -1.0528   -2.4507 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485   -0.1990   -0.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -0.5991   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    0.3711    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309   -0.2714    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609    0.8702   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    1.4059    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -0.2701   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -1.0323   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -1.2422    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    0.3188   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427    1.4733    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.1776    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -0.0738    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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3D SDF for HMDB0259244 (Trimethylthiourea)


  Mrv1533004261504372D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   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
    2.0625    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   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
    0.0000    0.0000    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
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259244

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=S)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N2S/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)

> <INCHI_KEY>
JAEZSIYNWDWMMN-UHFFFAOYSA-N

> <FORMULA>
C4H10N2S

> <MOLECULAR_WEIGHT>
118.2

> <EXACT_MASS>
118.056469504

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.004479225044692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,3-trimethylthiourea

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
0.19706391966666628

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.50743532152137

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
35.8236

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl thiourea

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0259244 (Trimethylthiourea)

HMDB0259244
     RDKit          3D
TRIMETHYLTHIOUREA
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.2241    0.5392    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -0.0462   -0.8495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980   -0.3689   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621   -1.0528   -2.4507 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485   -0.1990   -0.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -0.5991   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    0.3711    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309   -0.2714    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609    0.8702   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    1.4059    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -0.2701   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -1.0323   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -1.2422    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    0.3188   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427    1.4733    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.1776    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -0.0738    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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PDB for HMDB0259244 (Trimethylthiourea)

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       3.850   1.334   0.000  0.00  0.00           S+0
HETATM    5  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0259244 (Trimethylthiourea)

COMPND    HMDB0259244
HETATM    1  C1  UNL     1       2.224   0.539   0.260  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.551  -0.046  -0.849  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.198  -0.369  -0.995  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.262  -1.053  -2.451  1.00  0.00           S  
HETATM    5  N2  UNL     1      -0.848  -0.199  -0.081  1.00  0.00           N  
HETATM    6  C3  UNL     1      -2.196  -0.599  -0.420  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.648   0.371   1.225  1.00  0.00           C  
HETATM    8  H1  UNL     1       2.431  -0.271   1.001  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.261   0.870  -0.053  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.751   1.406   0.723  1.00  0.00           H  
HETATM   11  H4  UNL     1       2.179  -0.270  -1.689  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.269  -1.032  -1.440  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.647  -1.242   0.357  1.00  0.00           H  
HETATM   14  H7  UNL     1      -2.856   0.319  -0.455  1.00  0.00           H  
HETATM   15  H8  UNL     1      -0.543   1.473   1.222  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.529   0.178   1.899  1.00  0.00           H  
HETATM   17  H10 UNL     1       0.203  -0.074   1.746  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11
CONECT    3    4    4    5
CONECT    5    6    7
CONECT    6   12   13   14
CONECT    7   15   16   17
END
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SMILES for HMDB0259244 (Trimethylthiourea)

CNC(=S)N(C)C
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INCHI for HMDB0259244 (Trimethylthiourea)

InChI=1S/C4H10N2S/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N,N,N'-trimethylcarbamimidothioateGenerator
Chemical FormulaC4H10N2S
Average Molecular Weight118.2
Monoisotopic Molecular Weight118.056469504
IUPAC Name1,3,3-trimethylthiourea
Traditional Nametrimethyl thiourea
CAS Registry NumberNot Available
SMILES
CNC(=S)N(C)C
InChI Identifier
InChI=1S/C4H10N2S/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)
InChI KeyJAEZSIYNWDWMMN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioureas. These are organic compounds containing the thiourea functional group, a derivative of urea with the general structure (R1(N)R2C(=S)(R3)R4, R1-R4=H, alkyl, aryl), obtained by replacing the carbonyl group of urea with a thiocarbonyl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioureas
Sub ClassNot Available
Direct ParentThioureas
Alternative Parents
Substituents
  • Thiourea
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP0.08ALOGPS
logP0.2ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)14.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area15.27 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.82 m³·mol⁻¹ChemAxon
Polarizability13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+126.56130932474
DeepCCS[M-H]-124.39730932474
DeepCCS[M-2H]-160.26830932474
DeepCCS[M+Na]+135.07830932474
AllCCS[M+H]+130.632859911
AllCCS[M+H-H2O]+126.732859911
AllCCS[M+NH4]+134.332859911
AllCCS[M+Na]+135.432859911
AllCCS[M-H]-130.132859911
AllCCS[M+Na-2H]-134.432859911
AllCCS[M+HCOO]-139.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TRIMETHYLTHIOUREACNC(=S)N(C)C1880.8Standard polar33892256
TRIMETHYLTHIOUREACNC(=S)N(C)C1108.4Standard non polar33892256
TRIMETHYLTHIOUREACNC(=S)N(C)C1307.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
TRIMETHYLTHIOUREA,1TMS,isomer #1CN(C)C(=S)N(C)[Si](C)(C)C1259.6Semi standard non polar33892256
TRIMETHYLTHIOUREA,1TMS,isomer #1CN(C)C(=S)N(C)[Si](C)(C)C1256.0Standard non polar33892256
TRIMETHYLTHIOUREA,1TMS,isomer #1CN(C)C(=S)N(C)[Si](C)(C)C1621.5Standard polar33892256
TRIMETHYLTHIOUREA,1TBDMS,isomer #1CN(C)C(=S)N(C)[Si](C)(C)C(C)(C)C1468.3Semi standard non polar33892256
TRIMETHYLTHIOUREA,1TBDMS,isomer #1CN(C)C(=S)N(C)[Si](C)(C)C(C)(C)C1489.4Standard non polar33892256
TRIMETHYLTHIOUREA,1TBDMS,isomer #1CN(C)C(=S)N(C)[Si](C)(C)C(C)(C)C1783.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Trimethylthiourea GC-MS (Non-derivatized) - 70eV, Positivesplash10-007c-9100000000-0246d089a4aa7c3398e72021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trimethylthiourea GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Trimethylthiourea 30V, Positive-QTOFsplash10-000i-9000000000-951edd0a02147fbe30fd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Trimethylthiourea 60V, Positive-QTOFsplash10-000i-9000000000-5d67e4e00576625c08a62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Trimethylthiourea 45V, Positive-QTOFsplash10-000i-9000000000-e7a720b744fe4f8ca43d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Trimethylthiourea 15V, Positive-QTOFsplash10-000i-9000000000-fe671943c002eec0a3222021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Trimethylthiourea 75V, Positive-QTOFsplash10-000i-9000000000-bbbbf4693235f059b17d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Trimethylthiourea 90V, Positive-QTOFsplash10-0079-9000000000-e45eefee325e96fc3ab32021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylthiourea 10V, Positive-QTOFsplash10-014i-2900000000-56a7eec0ef8aa1914d752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylthiourea 20V, Positive-QTOFsplash10-00xu-9400000000-3ae8085975722732abce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylthiourea 40V, Positive-QTOFsplash10-0006-9000000000-58747e3058c0cd5fd1a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylthiourea 10V, Negative-QTOFsplash10-014i-5900000000-2782cc6d0347a130680e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylthiourea 20V, Negative-QTOFsplash10-00dl-9100000000-7cb0e943e260258ccb9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylthiourea 40V, Negative-QTOFsplash10-05fr-9000000000-528e1f3df55fb4ab201b2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart 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 ID2060159
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]