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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:06:00 UTC

Update Date

2021-09-26 22:54:54 UTC

HMDB ID

HMDB0246060

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one

Description

3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Based on a literature review very few articles have been published on 3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,5-dimethyl-2-(3-pyridyl)thiazolidin-4-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112101062D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    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  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  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
  8 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246060

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1SC(N(C)C1=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2OS/c1-7-9(13)12(2)10(14-7)8-4-3-5-11-6-8/h3-7,10H,1-2H3

> <INCHI_KEY>
FZXAQGVGSAANBR-UHFFFAOYSA-N

> <FORMULA>
C10H12N2OS

> <MOLECULAR_WEIGHT>
208.28

> <EXACT_MASS>
208.067034188

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.395171750290107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dimethyl-2-(pyridin-3-yl)-1,3-thiazolidin-4-one

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.8725176383333336

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.712049624374138

> <JCHEM_POLAR_SURFACE_AREA>
33.2

> <JCHEM_REFRACTIVITY>
56.69870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dimethyl-2-(pyridin-3-yl)-1,3-thiazolidin-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.044  -2.739   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       2.104  -4.680   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       0.088  -3.215   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.620  -8.578   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    5                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0246060
HETATM    1  C1  UNL     1       3.529   1.091   0.612  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.593  -0.021   1.023  1.00  0.00           C  
HETATM    3  S1  UNL     1       1.003   0.758   1.492  1.00  0.00           S  
HETATM    4  C3  UNL     1       0.167   0.448  -0.118  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.273   0.341   0.039  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.133   1.260  -0.552  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.501   1.172  -0.407  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.044   0.150   0.342  1.00  0.00           C  
HETATM    9  N1  UNL     1      -3.207  -0.729   0.906  1.00  0.00           N  
HETATM   10  C8  UNL     1      -1.879  -0.652   0.771  1.00  0.00           C  
HETATM   11  N2  UNL     1       0.840  -0.785  -0.480  1.00  0.00           N  
HETATM   12  C9  UNL     1       0.126  -1.895  -1.123  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.212  -0.773  -0.163  1.00  0.00           C  
HETATM   14  O1  UNL     1       3.064  -1.395  -0.888  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.456   1.107   1.247  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.070   2.098   0.738  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.804   1.017  -0.461  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.019  -0.610   1.846  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.490   1.265  -0.797  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.658   2.046  -1.131  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.162   1.904  -0.879  1.00  0.00           H  
HETATM   22  H8  UNL     1      -5.123   0.049   0.479  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.199  -1.374   1.239  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.003  -2.673  -0.350  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.686  -2.260  -2.010  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.883  -1.539  -1.377  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   13   18
CONECT    3    4
CONECT    4    5   11   19
CONECT    5    6    6   10
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   10
CONECT   10   23
CONECT   11   12   13
CONECT   12   24   25   26
CONECT   13   14   14
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one, (+)-cis isomer	HMDB

Chemical Formula

C₁₀H₁₂N₂OS

Average Molecular Weight

208.28

Monoisotopic Molecular Weight

208.067034188

IUPAC Name

3,5-dimethyl-2-(pyridin-3-yl)-1,3-thiazolidin-4-one

Traditional Name

3,5-dimethyl-2-(pyridin-3-yl)-1,3-thiazolidin-4-one

CAS Registry Number

Not Available

SMILES

CC1SC(N(C)C1=O)C1=CN=CC=C1

InChI Identifier

InChI=1S/C10H12N2OS/c1-7-9(13)12(2)10(14-7)8-4-3-5-11-6-8/h3-7,10H,1-2H3

InChI Key

FZXAQGVGSAANBR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Tertiary carboxylic acid amide
Thiazolidine
Heteroaromatic compound
Carboxamide group
Lactam
Azacycle
Dialkylthioether
Thioether
Carboxylic acid derivative
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.02	ALOGPS
logP	0.87	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	4.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	33.2 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	56.7 m³·mol⁻¹	ChemAxon
Polarizability	21.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	146.478	30932474
DeepCCS	[M-H]-	144.12	30932474
DeepCCS	[M-2H]-	178.799	30932474
DeepCCS	[M+Na]+	154.138	30932474
AllCCS	[M+H]+	145.9	32859911
AllCCS	[M+H-H2O]+	141.9	32859911
AllCCS	[M+NH4]+	149.6	32859911
AllCCS	[M+Na]+	150.7	32859911
AllCCS	[M-H]-	146.1	32859911
AllCCS	[M+Na-2H]-	146.6	32859911
AllCCS	[M+HCOO]-	147.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one	CC1SC(N(C)C1=O)C1=CN=CC=C1	2546.8	Standard polar	33892256
3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one	CC1SC(N(C)C1=O)C1=CN=CC=C1	1795.0	Standard non polar	33892256
3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one	CC1SC(N(C)C1=O)C1=CN=CC=C1	1796.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-6900000000-2b21f3334c41da85b798	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one 10V, Positive-QTOF	splash10-0a4i-0090000000-c8bd3ed07dc96c7a7980	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one 20V, Positive-QTOF	splash10-0a4i-3960000000-26d0ae6bb8644596bc0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one 40V, Positive-QTOF	splash10-000x-9500000000-04586ff636ac712d0430	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one 10V, Negative-QTOF	splash10-0a4i-0090000000-7fba1941063c4eae31cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one 20V, Negative-QTOF	splash10-004i-9300000000-e94048875a91e8243a4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one 40V, Negative-QTOF	splash10-0aou-9700000000-673e1b1c0f0c92a495f2	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8012904

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9837183

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one (HMDB0246060)

MOL for HMDB0246060 (3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one)

3D MOL for HMDB0246060 (3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one)

3D SDF for HMDB0246060 (3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one)

3D-SDF for HMDB0246060 (3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one)

PDB for HMDB0246060 (3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one)

3D PDB for HMDB0246060 (3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one)

SMILES for HMDB0246060 (3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one)

INCHI for HMDB0246060 (3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one)

Structure for HMDB0246060 (3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one)

3D Structure for HMDB0246060 (3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra