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Showing metabocard for Thiazolidine-4-carboxylic acid (HMDB0258979)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:52:07 UTC
Update Date2021-09-26 23:16:14 UTC
HMDB IDHMDB0258979
Secondary Accession NumbersNone
Metabolite Identification
Common NameThiazolidine-4-carboxylic acid
DescriptionTimonacic, also known as DL-thiaproline or hepacom, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review a small amount of articles have been published on Timonacic. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiazolidine-4-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiazolidine-4-carboxylic acid 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 HMDB0258979 (Thiazolidine-4-carboxylic acid)


  Mrv0541 01301517062D          

  8  8  0  0  0  0            999 V2000
    1.2352    0.6294    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   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
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258979 (Thiazolidine-4-carboxylic acid)

HMDB0258979
     RDKit          3D
Thiazolidine-4-carboxylic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
    1.5839   -1.8920    1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -1.0105    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087   -0.8208   -0.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -0.1349    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190    1.2855    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507    1.7912   -0.5728 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551    0.1304   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -0.7116   -0.4689 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -0.0462   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837   -0.2979    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    1.4863   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    1.8455    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129    0.1039    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -0.0484   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242   -1.6805   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
M  END
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3D SDF for HMDB0258979 (Thiazolidine-4-carboxylic acid)


  Mrv0541 01301517062D          

  8  8  0  0  0  0            999 V2000
    1.2352    0.6294    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   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
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258979

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CSCN1

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)

> <INCHI_KEY>
DZLNHFMRPBPULJ-UHFFFAOYSA-N

> <FORMULA>
C4H7NO2S

> <MOLECULAR_WEIGHT>
133.17

> <EXACT_MASS>
133.019749643

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.465868541265749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-2.682584780794309

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.591570198009271

> <JCHEM_PKA_STRONGEST_BASIC>
7.699494899219355

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
30.8241

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-thioproline

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258979 (Thiazolidine-4-carboxylic acid)

HMDB0258979
     RDKit          3D
Thiazolidine-4-carboxylic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
    1.5839   -1.8920    1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -1.0105    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087   -0.8208   -0.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -0.1349    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190    1.2855    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507    1.7912   -0.5728 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551    0.1304   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -0.7116   -0.4689 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -0.0462   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837   -0.2979    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    1.4863   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    1.8455    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129    0.1039    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -0.0484   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242   -1.6805   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
M  END
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PDB for HMDB0258979 (Thiazolidine-4-carboxylic acid)

HEADER    PROTEIN                                 30-JAN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JAN-15         0                                  
HETATM    1  C   UNK     0       2.306   1.175   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  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
CONECT    1    3    8                                                       
CONECT    2    5    8                                                       
CONECT    3    1    4    5                                                  
CONECT    4    3    6    7                                                  
CONECT    5    2    3                                                       
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    1    2                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0258979 (Thiazolidine-4-carboxylic acid)

COMPND    HMDB0258979
HETATM    1  O1  UNL     1       1.584  -1.892   1.182  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.358  -1.010   0.343  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.209  -0.821  -0.731  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.185  -0.135   0.462  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.419   1.285   0.247  1.00  0.00           C  
HETATM    6  S1  UNL     1      -1.151   1.791  -0.573  1.00  0.00           S  
HETATM    7  C4  UNL     1      -1.955   0.130  -0.526  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.794  -0.712  -0.469  1.00  0.00           N  
HETATM    9  H1  UNL     1       2.671  -0.046  -1.013  1.00  0.00           H  
HETATM   10  H2  UNL     1      -0.284  -0.298   1.505  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.289   1.486  -0.392  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.426   1.845   1.215  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.513   0.104   0.433  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.519  -0.048  -1.424  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.924  -1.681  -0.258  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    9
CONECT    4    5    8   10
CONECT    5    6   11   12
CONECT    6    7
CONECT    7    8   13   14
CONECT    8   15
END
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SMILES for HMDB0258979 (Thiazolidine-4-carboxylic acid)

OC(=O)C1CSCN1
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INCHI for HMDB0258979 (Thiazolidine-4-carboxylic acid)

InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-CarboxythiazolidineChEBI
4-Thiazolidinecarboxylic acidChEBI
Acide DL thiazolidine carboxylique-4ChEBI
Acide thiazolidine-4-carboxyliqueChEBI
DL-ThiaprolineChEBI
DL-Thiazolidinecarboxylic acidChEBI
ThiaprolineChEBI
Thiazolidine-4-carboxylic acidChEBI
Thiazolidinecarboxylic acidChEBI
TimonacicoChEBI
TimonacicumChEBI
HepacomKegg
4-ThiazolidinecarboxylateGenerator
DL-ThiazolidinecarboxylateGenerator
Thiazolidine-4-carboxylateGenerator
ThiazolidinecarboxylateGenerator
TimonacicChEBI
HeparegenMeSH
gamma-ThiaprolineMeSH
NorgamemMeSH
Thiazolidine-4-carboxylic acid, (R)-isomerMeSH
Thiazolidine-4-carboxylic acid, sodium saltMeSH
Chemical FormulaC4H7NO2S
Average Molecular Weight133.17
Monoisotopic Molecular Weight133.019749643
IUPAC Name1,3-thiazolidine-4-carboxylic acid
Traditional NameL-thioproline
CAS Registry NumberNot Available
SMILES
OC(=O)C1CSCN1
InChI Identifier
InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)
InChI KeyDZLNHFMRPBPULJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Thiazolidine
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Thioether
  • Hemithioaminal
  • Dialkylthioether
  • Organoheterocyclic compound
  • Azacycle
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Not AvailableNot 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-2.5ALOGPS
logP-2.7ChemAxon
logS-0.2ALOGPS
pKa (Strongest Acidic)2.59ChemAxon
pKa (Strongest Basic)7.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.82 m³·mol⁻¹ChemAxon
Polarizability12.47 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]+125.7430932474
DeepCCS[M-H]-123.12830932474
DeepCCS[M-2H]-159.54230932474
DeepCCS[M+Na]+134.46430932474
AllCCS[M+H]+127.532859911
AllCCS[M+H-H2O]+122.932859911
AllCCS[M+NH4]+131.832859911
AllCCS[M+Na]+133.032859911
AllCCS[M-H]-126.032859911
AllCCS[M+Na-2H]-128.632859911
AllCCS[M+HCOO]-131.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Thiazolidine-4-carboxylic acidOC(=O)C1CSCN12520.9Standard polar33892256
Thiazolidine-4-carboxylic acidOC(=O)C1CSCN11211.8Standard non polar33892256
Thiazolidine-4-carboxylic acidOC(=O)C1CSCN11438.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Thiazolidine-4-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1CSCN1[Si](C)(C)C1535.7Semi standard non polar33892256
Thiazolidine-4-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1CSCN1[Si](C)(C)C1493.0Standard non polar33892256
Thiazolidine-4-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1CSCN1[Si](C)(C)C1849.6Standard polar33892256
Thiazolidine-4-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CSCN1[Si](C)(C)C(C)(C)C2003.2Semi standard non polar33892256
Thiazolidine-4-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CSCN1[Si](C)(C)C(C)(C)C1944.0Standard non polar33892256
Thiazolidine-4-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CSCN1[Si](C)(C)C(C)(C)C2071.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thiazolidine-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-002p-9100000000-6c2626645d5d6514ef222017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiazolidine-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiazolidine-4-carboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiazolidine-4-carboxylic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiazolidine-4-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiazolidine-4-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Thiazolidine-4-carboxylic acid 35V, Positive-QTOFsplash10-0a4r-9000000000-773f7cd3830c2105ba702021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiazolidine-4-carboxylic acid 10V, Positive-QTOFsplash10-001i-2900000000-4c7415eb5213815fcf902017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiazolidine-4-carboxylic acid 20V, Positive-QTOFsplash10-0019-9800000000-4d42ab7305bc5b6c53d42017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiazolidine-4-carboxylic acid 40V, Positive-QTOFsplash10-08g0-9000000000-0543dfbddb2254f46d262017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiazolidine-4-carboxylic acid 10V, Negative-QTOFsplash10-001i-3900000000-584ea9d5a453dff96c8a2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiazolidine-4-carboxylic acid 20V, Negative-QTOFsplash10-0zgi-9600000000-89fbcd989a3bde6ecc272017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiazolidine-4-carboxylic acid 40V, Negative-QTOFsplash10-0f89-9200000000-d8bc6a99fc8c3eaccb402017-07-26Wishart 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 IDDB12856
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9546
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID64564
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1802221
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 ]