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Showing metabocard for 2-Oxothiazolidine-4-carboxylic acid (HMDB0245287)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:22:27 UTC
Update Date2021-09-26 22:53:40 UTC
HMDB IDHMDB0245287
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Oxothiazolidine-4-carboxylic acid
Description2-Oxothiazolidine-4-carboxylic acid, also known as L-2-otzd-4-cxa or procysteine, 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 significant number of articles have been published on 2-Oxothiazolidine-4-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-oxothiazolidine-4-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Oxothiazolidine-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 HMDB0245287 (2-Oxothiazolidine-4-carboxylic acid)

  Mrv1652309112100222D          

  9  9  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
   -0.0997    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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0245287 (2-Oxothiazolidine-4-carboxylic acid)

HMDB0256791
     RDKit          3D
Procysteine
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.7956   -1.6616    0.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -0.7768    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -0.5555   -0.8179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124    0.2572   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -0.6332   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -1.8857   -0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507   -0.1212    0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461    1.1835    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    0.5558    1.3801 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -0.9905   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    0.8683   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870    0.2773    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243    1.2655    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848    2.2169    0.2696 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
  4  8  1  0
  8  9  1  0
  9  2  1  0
  3 10  1  0
  4 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
M  END
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3D SDF for HMDB0245287 (2-Oxothiazolidine-4-carboxylic acid)

  Mrv1652309112100222D          

  9  9  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
   -0.0997    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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245287

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)

> <INCHI_KEY>
BMLMGCPTLHPWPY-UHFFFAOYSA-N

> <FORMULA>
C4H5NO3S

> <MOLECULAR_WEIGHT>
147.15

> <EXACT_MASS>
146.999014199

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.451974602399229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.17396239100000008

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.574215773399377

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.192525714763458

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
31.346

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-1,3-thiazolidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245287 (2-Oxothiazolidine-4-carboxylic acid)

HMDB0256791
     RDKit          3D
Procysteine
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.7956   -1.6616    0.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -0.7768    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -0.5555   -0.8179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124    0.2572   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -0.6332   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -1.8857   -0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507   -0.1212    0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461    1.1835    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    0.5558    1.3801 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -0.9905   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    0.8683   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870    0.2773    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243    1.2655    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848    2.2169    0.2696 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
  4  8  1  0
  8  9  1  0
  9  2  1  0
  3 10  1  0
  4 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
M  END
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PDB for HMDB0245287 (2-Oxothiazolidine-4-carboxylic acid)

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  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       2.306   1.175   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    1                                                       
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0245287 (2-Oxothiazolidine-4-carboxylic acid)

COMPND    HMDB0245287
HETATM    1  O1  UNL     1      -3.181   0.923  -0.800  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.136   0.508  -0.272  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.997  -0.115  -0.856  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.201   0.225  -0.117  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.359  -0.481  -0.654  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.226  -1.262  -1.634  1.00  0.00           O  
HETATM    7  O3  UNL     1       2.621  -0.318  -0.111  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.098  -0.193   1.331  1.00  0.00           C  
HETATM    9  S1  UNL     1      -1.764   0.591   1.478  1.00  0.00           S  
HETATM   10  H1  UNL     1      -1.014  -0.746  -1.721  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.389   1.327  -0.168  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.995   0.579   0.164  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.607   0.234   2.030  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.209  -1.273   1.330  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4   10
CONECT    4    5    8   11
CONECT    5    6    6    7
CONECT    7   12
CONECT    8    9   13   14
END
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SMILES for HMDB0245287 (2-Oxothiazolidine-4-carboxylic acid)

OC(=O)C1CSC(=O)N1
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INCHI for HMDB0245287 (2-Oxothiazolidine-4-carboxylic acid)

InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Oxothiazolidine-4-carboxylateGenerator
2-Hydroxy-4,5-dihydro-1,3-thiazole-4-carboxylateHMDB
2-oxo-4-Thiazolidine carboxylic acidHMDB
2-Oxothiazolidine-4-carboxylic acid, (R)-isomerHMDB
2-Oxothiazolidine-4-carboxylic acid, (S)-isomerHMDB
L-2-OTZD-4-cxaHMDB
L-2-Oxothiazolidine-4-carboxylateHMDB
ProcysteineHMDB
Oxothiazolidinecarboxylic acidHMDB
Chemical FormulaC4H5NO3S
Average Molecular Weight147.15
Monoisotopic Molecular Weight146.999014199
IUPAC Name2-oxo-1,3-thiazolidine-4-carboxylic acid
Traditional Name2-oxo-1,3-thiazolidine-4-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1CSC(=O)N1
InChI Identifier
InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)
InChI KeyBMLMGCPTLHPWPY-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
  • Carbonic acid derivative
  • Thiocarbamic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
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 ID58764
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65272
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 ]