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Showing metabocard for Thiazolinedione (HMDB0258981)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:52:16 UTC
Update Date2022-11-23 22:29:20 UTC
HMDB IDHMDB0258981
Secondary Accession NumbersNone
Metabolite Identification
Common NameThiazolinedione
Description4,5-dihydro-1,3-thiazole-4,5-dione 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 very few articles have been published on 4,5-dihydro-1,3-thiazole-4,5-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiazolinedione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiazolinedione 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 HMDB0258981 (Thiazolinedione)


  Mrv1652309112122522D          

  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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   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  2  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  2  0  0  0  0
  5  7  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
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3D MOL for HMDB0258981 (Thiazolinedione)

HMDB0258981
     RDKit          3D
thiazolinedione
  8  8  0  0  0  0  0  0  0  0999 V2000
   -1.8795   -1.2428   -0.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -0.5621   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -1.0743   -0.2442 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675   -0.3410   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    1.3020    0.2869 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523    0.8498    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    1.6051    0.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.5368   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  2  1  0
  4  8  1  0
M  END
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3D SDF for HMDB0258981 (Thiazolinedione)


  Mrv1652309112122522D          

  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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   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  2  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  2  0  0  0  0
  5  7  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258981

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1SC=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C3HNO2S/c5-2-3(6)7-1-4-2/h1H

> <INCHI_KEY>
RSINTYZGAWHRBE-UHFFFAOYSA-N

> <FORMULA>
C3HNO2S

> <MOLECULAR_WEIGHT>
115.11

> <EXACT_MASS>
114.97279945

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
8.836056417762169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydro-1,3-thiazole-4,5-dione

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
0.04751717666666666

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.807553367463109

> <JCHEM_POLAR_SURFACE_AREA>
46.5

> <JCHEM_REFRACTIVITY>
24.609

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-thiazole-4,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0258981 (Thiazolinedione)

HMDB0258981
     RDKit          3D
thiazolinedione
  8  8  0  0  0  0  0  0  0  0999 V2000
   -1.8795   -1.2428   -0.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -0.5621   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -1.0743   -0.2442 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675   -0.3410   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    1.3020    0.2869 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523    0.8498    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    1.6051    0.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.5368   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  2  1  0
  4  8  1  0
M  END
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PDB for HMDB0258981 (Thiazolinedione)

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       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+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                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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 HMDB0258981 (Thiazolinedione)

COMPND    HMDB0258981
HETATM    1  O1  UNL     1      -1.879  -1.243  -0.267  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.802  -0.562  -0.121  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.469  -1.074  -0.244  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.468  -0.341  -0.086  1.00  0.00           C  
HETATM    5  S1  UNL     1       0.868   1.302   0.287  1.00  0.00           S  
HETATM    6  C3  UNL     1      -0.852   0.850   0.196  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.813   1.605   0.372  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.543  -0.537  -0.137  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    6
CONECT    3    4    4
CONECT    4    5    8
CONECT    5    6
CONECT    6    7    7
END
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SMILES for HMDB0258981 (Thiazolinedione)

O=C1SC=NC1=O
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INCHI for HMDB0258981 (Thiazolinedione)

InChI=1S/C3HNO2S/c5-2-3(6)7-1-4-2/h1H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC3HNO2S
Average Molecular Weight115.11
Monoisotopic Molecular Weight114.97279945
IUPAC Name4,5-dihydro-1,3-thiazole-4,5-dione
Traditional Name1,3-thiazole-4,5-dione
CAS Registry NumberNot Available
SMILES
O=C1SC=NC1=O
InChI Identifier
InChI=1S/C3HNO2S/c5-2-3(6)7-1-4-2/h1H
InChI KeyRSINTYZGAWHRBE-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
  • Meta-thiazoline
  • N-acylimine
  • Thiocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP0.23ALOGPS
logP0.048ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.5 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity24.61 m³·mol⁻¹ChemAxon
Polarizability8.84 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]+124.02830932474
DeepCCS[M-H]-121.22930932474
DeepCCS[M-2H]-157.45230932474
DeepCCS[M+Na]+132.23430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
thiazolinedioneO=C1SC=NC1=O2161.9Standard polar33892256
thiazolinedioneO=C1SC=NC1=O1051.1Standard non polar33892256
thiazolinedioneO=C1SC=NC1=O1331.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thiazolinedione GC-MS (Non-derivatized) - 70eV, Positivesplash10-08i9-9300000000-b3c80a3176a8e056d8942021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiazolinedione GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10607761
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21864099
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 ]