Hmdb loader

Showing metabocard for tiopronin (HMDB0259104)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:03:45 UTC
Update Date2021-09-26 23:16:27 UTC
HMDB IDHMDB0259104
Secondary Accession NumbersNone
Metabolite Identification
Common Nametiopronin
DescriptionTiopronin, also known as thiola, belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on Tiopronin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tiopronin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically tiopronin 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259104 (tiopronin)


  Mrv1572001221604072D          

 10  9  0  0  0  0            999 V2000
    2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  4  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259104 (tiopronin)

HMDB0259104
     RDKit          3D
tiopronin
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.8335    1.7243   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548    0.2392   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -0.4618   -1.4561 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -0.4678   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -1.8512   -0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    0.0897   -0.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   -0.6498   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    0.2096   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    1.4384    0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622   -0.3156    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950    2.1583    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292    2.0573    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    2.0832   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302    0.0163    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134   -1.6303   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -2.2274    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -1.3884    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -1.2308   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    0.2068   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  7 17  1  0
  7 18  1  0
 10 19  1  0
M  END
Download

3D SDF for HMDB0259104 (tiopronin)


  Mrv1572001221604072D          

 10  9  0  0  0  0            999 V2000
    2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  4  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259104

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(S)C(O)=NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)

> <INCHI_KEY>
YTGJWQPHMWSCST-UHFFFAOYSA-N

> <FORMULA>
C5H9NO3S

> <MOLECULAR_WEIGHT>
163.19

> <EXACT_MASS>
163.030314328

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.593704588671352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1-hydroxy-2-sulfanylpropylidene)amino]acetic acid

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
0.28630483666666673

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.001217099781869

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.843961977214112

> <JCHEM_PKA_STRONGEST_BASIC>
1.315778026966813

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
38.292

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
capen

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259104 (tiopronin)

HMDB0259104
     RDKit          3D
tiopronin
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.8335    1.7243   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548    0.2392   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -0.4618   -1.4561 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -0.4678   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -1.8512   -0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    0.0897   -0.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   -0.6498   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    0.2096   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    1.4384    0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622   -0.3156    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950    2.1583    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292    2.0573    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    2.0832   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302    0.0163    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134   -1.6303   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -2.2274    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -1.3884    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -1.2308   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    0.2068   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  7 17  1  0
  7 18  1  0
 10 19  1  0
M  END
Download

PDB for HMDB0259104 (tiopronin)

HEADER    PROTEIN                                 22-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JAN-16         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.080   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       1.540   2.667   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4    6                                                       
CONECT    3    1    5   10                                                  
CONECT    4    2    7    8                                                  
CONECT    5    3    6    9                                                  
CONECT    6    2    5                                                       
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    3                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
Download

3D PDB for HMDB0259104 (tiopronin)

COMPND    HMDB0259104
HETATM    1  C1  UNL     1      -1.833   1.724  -0.208  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.955   0.239  -0.107  1.00  0.00           C  
HETATM    3  S1  UNL     1      -2.966  -0.462  -1.456  1.00  0.00           S  
HETATM    4  C3  UNL     1      -0.655  -0.468  -0.125  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.719  -1.851  -0.034  1.00  0.00           O  
HETATM    6  N1  UNL     1       0.491   0.090  -0.217  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.715  -0.650  -0.230  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.888   0.210  -0.001  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.713   1.438   0.174  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.162  -0.316   0.023  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.795   2.158   0.184  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.029   2.057   0.462  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.624   2.083  -1.239  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.530   0.016   0.835  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.613  -1.630  -0.991  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.669  -2.227   0.907  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.667  -1.388   0.608  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.850  -1.231  -1.177  1.00  0.00           H  
HETATM   19  H9  UNL     1       4.904   0.207  -0.425  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4   14
CONECT    3   15
CONECT    4    5    6    6
CONECT    5   16
CONECT    6    7
CONECT    7    8   17   18
CONECT    8    9    9   10
CONECT   10   19
END
Download

SMILES for HMDB0259104 (tiopronin)

CC(S)C(O)=NCC(O)=O
Download

INCHI for HMDB0259104 (tiopronin)

InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
ThiolaKegg
2-(2-Sulfanylpropanoylamino)acetateGenerator
2-(2-Sulphanylpropanoylamino)acetateGenerator
2-(2-Sulphanylpropanoylamino)acetic acidGenerator
2 MercaptopropionylglycineMeSH
2 Thiol propionamido acetic acidMeSH
2 Thiolpropionamidoacetic acidMeSH
2-MercaptopropionylglycineMeSH
2-Thiol-propionamido-acetic acidMeSH
2-Thiolpropionamidoacetic acidMeSH
AcadioneMeSH
Acid, 2-thiol-propionamido-aceticMeSH
Acid, 2-thiolpropionamidoaceticMeSH
Aventis brand OF tioproninMeSH
CaptimerMeSH
MIT gesundheit brand OF tioproninMeSH
MeprinMeSH
MercaptopropionylglycineMeSH
ThiopronineMeSH
TioproninMeSH
Tiopronin aventis brandMeSH
TiopronineMeSH
alpha MercaptopropionylglycineMeSH
alpha-MercaptopropionylglycineMeSH
Chemical FormulaC5H9NO3S
Average Molecular Weight163.19
Monoisotopic Molecular Weight163.030314328
IUPAC Name2-[(1-hydroxy-2-sulfanylpropylidene)amino]acetic acid
Traditional Namecapen
CAS Registry NumberNot Available
SMILES
CC(S)C(O)=NCC(O)=O
InChI Identifier
InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)
InChI KeyYTGJWQPHMWSCST-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Alkylthiol
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP0.08ALOGPS
logP0.29ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.84ChemAxon
pKa (Strongest Basic)1.32ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.29 m³·mol⁻¹ChemAxon
Polarizability15.59 ųChemAxon
Number of Rings0ChemAxon
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]+130.28630932474
DeepCCS[M-H]-126.81230932474
DeepCCS[M-2H]-163.74930932474
DeepCCS[M+Na]+138.85430932474
AllCCS[M+H]+135.532859911
AllCCS[M+H-H2O]+131.732859911
AllCCS[M+NH4]+139.132859911
AllCCS[M+Na]+140.132859911
AllCCS[M-H]-133.032859911
AllCCS[M+Na-2H]-135.432859911
AllCCS[M+HCOO]-138.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
tioproninCC(S)C(O)=NCC(O)=O2778.5Standard polar33892256
tioproninCC(S)C(O)=NCC(O)=O1397.4Standard non polar33892256
tioproninCC(S)C(O)=NCC(O)=O1577.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
tiopronin,3TMS,isomer #1CC(S[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1717.1Semi standard non polar33892256
tiopronin,3TMS,isomer #1CC(S[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1638.5Standard non polar33892256
tiopronin,3TMS,isomer #1CC(S[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1870.3Standard polar33892256
tiopronin,3TBDMS,isomer #1CC(S[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2319.9Semi standard non polar33892256
tiopronin,3TBDMS,isomer #1CC(S[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2168.2Standard non polar33892256
tiopronin,3TBDMS,isomer #1CC(S[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2228.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - tiopronin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0c2l-9200000000-c5efdfa9a89aebdce73f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - tiopronin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - tiopronin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - tiopronin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - tiopronin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - tiopronin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - tiopronin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - tiopronin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - tiopronin GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - tiopronin GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - tiopronin GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - tiopronin GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - tiopronin GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - tiopronin GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - tiopronin 10V, Positive-QTOFsplash10-03k9-6900000000-2be39fc38fff76940bf72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - tiopronin 20V, Positive-QTOFsplash10-00fr-9000000000-6b589fda01eac68ee0802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - tiopronin 40V, Positive-QTOFsplash10-00b9-9000000000-e3fcfcc65e679e9ca1682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - tiopronin 10V, Negative-QTOFsplash10-03di-3900000000-092a4bb4dee549564be02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - tiopronin 20V, Negative-QTOFsplash10-03kc-5900000000-20328de1666ad6c7e4712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - tiopronin 40V, Negative-QTOFsplash10-05fr-9100000000-693c909a05b979f3e1202016-08-03Wishart 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 IDDB06823
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5283
KEGG Compound IDC12876
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTiopronin
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 ]