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Showing metabocard for 2,4-Thiazolidinedione (HMDB0245469)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:32:07 UTC
Update Date2021-09-26 22:53:57 UTC
HMDB IDHMDB0245469
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,4-Thiazolidinedione
Description2,4-Thiazolidinedione, also known as 2,4(3H,5H)-thiazoledione or 2,4-dioxothiazolidine, belongs to the class of organic compounds known as thiazolidinediones. These are heterocyclic compounds containing a thiazolidine ring which bears two ketone groups. Based on a literature review very few articles have been published on 2,4-Thiazolidinedione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4-thiazolidinedione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4-Thiazolidinedione 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 HMDB0245469 (2,4-Thiazolidinedione)


  Mrv1533004261507222D          

  7  7  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245469 (2,4-Thiazolidinedione)

HMDB0245469
     RDKit          3D
2,4-Thiazolidinedione
 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.1666    1.2453    1.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298    0.5680    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030   -0.5683   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -1.5803   -0.6490 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -0.3389   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -0.5153   -0.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    0.7997    0.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228   -1.1705    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -0.1984   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    1.7588    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  2  1  0
  3  8  1  0
  3  9  1  0
  7 10  1  0
M  END
Download

3D SDF for HMDB0245469 (2,4-Thiazolidinedione)


  Mrv1533004261507222D          

  7  7  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245469

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CSC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)

> <INCHI_KEY>
ZOBPZXTWZATXDG-UHFFFAOYSA-N

> <FORMULA>
C3H3NO2S

> <MOLECULAR_WEIGHT>
117.12

> <EXACT_MASS>
116.988449515

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
9.664453149430273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-0.2777642496666666

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.395119010980764

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.35953034647471

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
25.5396

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-thiazolidinedione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245469 (2,4-Thiazolidinedione)

HMDB0245469
     RDKit          3D
2,4-Thiazolidinedione
 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.1666    1.2453    1.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298    0.5680    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030   -0.5683   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -1.5803   -0.6490 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -0.3389   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -0.5153   -0.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    0.7997    0.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228   -1.1705    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -0.1984   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    1.7588    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  2  1  0
  3  8  1  0
  3  9  1  0
  7 10  1  0
M  END
Download

PDB for HMDB0245469 (2,4-Thiazolidinedione)

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       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       2.306   1.175   0.000  0.00  0.00           S+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    1                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0245469 (2,4-Thiazolidinedione)

COMPND    HMDB0245469
HETATM    1  O1  UNL     1      -1.167   1.245   1.369  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.530   0.568   0.500  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.203  -0.568  -0.180  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.252  -1.580  -0.649  1.00  0.00           S  
HETATM    5  C3  UNL     1       1.485  -0.339  -0.306  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.704  -0.515  -0.435  1.00  0.00           O  
HETATM    7  N1  UNL     1       0.778   0.800   0.115  1.00  0.00           N  
HETATM    8  H1  UNL     1      -1.823  -1.171   0.516  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.738  -0.198  -1.056  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.241   1.759   0.126  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4    8    9
CONECT    4    5
CONECT    5    6    6    7
CONECT    7   10
END
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SMILES for HMDB0245469 (2,4-Thiazolidinedione)

O=C1CSC(=O)N1
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INCHI for HMDB0245469 (2,4-Thiazolidinedione)

InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,4(3H,5H)-ThiazoledioneChEBI
2,4-DioxothiazolidineChEBI
ThiazolidinedioneHMDB
2,4-Thiazolidinedione potassiumHMDB
2,4-ThiazolidinedioneChEBI
Chemical FormulaC3H3NO2S
Average Molecular Weight117.12
Monoisotopic Molecular Weight116.988449515
IUPAC Name1,3-thiazolidine-2,4-dione
Traditional Name2,4-thiazolidinedione
CAS Registry NumberNot Available
SMILES
O=C1CSC(=O)N1
InChI Identifier
InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
InChI KeyZOBPZXTWZATXDG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiazolidinediones. These are heterocyclic compounds containing a thiazolidine ring which bears two ketone groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassThiazolidines
Direct ParentThiazolidinediones
Alternative Parents
Substituents
  • Thiazolidinedione
  • Dicarboximide
  • Thiocarbamic acid derivative
  • Carbonic acid derivative
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
logP-0.88ALOGPS
logP-0.28ChemAxon
logS-0.18ALOGPS
pKa (Strongest Acidic)7.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.54 m³·mol⁻¹ChemAxon
Polarizability9.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+130.69430932474
DeepCCS[M-H]-128.72930932474
DeepCCS[M-2H]-164.54230932474
DeepCCS[M+Na]+138.95130932474
AllCCS[M+H]+123.732859911
AllCCS[M+H-H2O]+118.932859911
AllCCS[M+NH4]+128.232859911
AllCCS[M+Na]+129.532859911
AllCCS[M-H]-121.932859911
AllCCS[M+Na-2H]-125.132859911
AllCCS[M+HCOO]-128.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-ThiazolidinedioneO=C1CSC(=O)N12516.5Standard polar33892256
2,4-ThiazolidinedioneO=C1CSC(=O)N11059.3Standard non polar33892256
2,4-ThiazolidinedioneO=C1CSC(=O)N11297.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4-Thiazolidinedione,1TMS,isomer #1C[Si](C)(C)N1C(=O)CSC1=O1435.9Semi standard non polar33892256
2,4-Thiazolidinedione,1TMS,isomer #1C[Si](C)(C)N1C(=O)CSC1=O1409.5Standard non polar33892256
2,4-Thiazolidinedione,1TMS,isomer #1C[Si](C)(C)N1C(=O)CSC1=O2191.6Standard polar33892256
2,4-Thiazolidinedione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)CSC1=O1666.6Semi standard non polar33892256
2,4-Thiazolidinedione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)CSC1=O1702.3Standard non polar33892256
2,4-Thiazolidinedione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)CSC1=O2170.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2,4-Thiazolidinedione EI-B (Non-derivatized)splash10-0avl-9100000000-a54a2ac7c249a408e0b22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,4-Thiazolidinedione EI-B (Non-derivatized)splash10-0002-9200000000-f5f3bbe3b05d2cd8d44b2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Thiazolidinedione GC-MS (Non-derivatized) - 70eV, Positivesplash10-00xv-9100000000-81c42ebb57da3b5129cd2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Thiazolidinedione 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 - 2,4-Thiazolidinedione 10V, Positive-QTOFsplash10-014i-1900000000-1d5e0469fdeafb1458682017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Thiazolidinedione 20V, Positive-QTOFsplash10-014i-1900000000-760c8f9293fc1a7046e72017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Thiazolidinedione 40V, Positive-QTOFsplash10-0002-9000000000-310973c9efef90b3d88e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Thiazolidinedione 10V, Negative-QTOFsplash10-014i-4900000000-f64530989f74647e40392017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Thiazolidinedione 20V, Negative-QTOFsplash10-0006-9000000000-d1311c840859730d22562017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Thiazolidinedione 40V, Negative-QTOFsplash10-0006-9000000000-1688120f161fafa32b312017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Thiazolidinedione 10V, Positive-QTOFsplash10-014i-1900000000-2217a48184e849575a472021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Thiazolidinedione 20V, Positive-QTOFsplash10-00kf-9300000000-060cef419e9ef86def6b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Thiazolidinedione 40V, Positive-QTOFsplash10-0007-9000000000-1c8ddd73d0245b8752a72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Thiazolidinedione 10V, Negative-QTOFsplash10-00dl-9100000000-af204b1f1eb0bd8668c22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Thiazolidinedione 20V, Negative-QTOFsplash10-0006-9000000000-f9164ddcacbacfadb7002021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Thiazolidinedione 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 IDDB11898
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5242
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5437
PDB IDNot Available
ChEBI ID50992
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 ]