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Showing metabocard for N-Nitrosothiazolidine-4-carboxylic acid (HMDB0040192)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:43:57 UTC
Update Date2023-02-21 17:27:51 UTC
HMDB IDHMDB0040192
Secondary Accession Numbers
  • HMDB40192
Metabolite Identification
Common NameN-Nitrosothiazolidine-4-carboxylic acid
DescriptionN-Nitrosothiazolidine-4-carboxylic acid, also known as NTCA, 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 N-Nitrosothiazolidine-4-carboxylic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040192 (N-Nitrosothiazolidine-4-carboxylic acid)

  Mrv0541 05061311412D          

 10 10  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
   -0.8843    0.8843    0.0000 N   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
    1.2822    2.3518    0.0000 O   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
   -1.4974    0.3323    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
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
M  END
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3D MOL for HMDB0040192 (N-Nitrosothiazolidine-4-carboxylic acid)

HMDB0040192
     RDKit          3D
N-Nitrosothiazolidine-4-carboxylic acid
 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.7186    2.2558   -0.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936    1.9195   -0.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    0.5617    0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437   -0.3229    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -1.8384   -0.2830 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -1.2350   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -0.1797    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    0.6683    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    1.8922   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    0.1277    0.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    0.0582    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -0.5066    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -0.7189   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -2.0213   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -0.7630    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    0.1024   -0.5403 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7  3  1  0
  4 11  1  0
  4 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
 10 16  1  0
M  END
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3D SDF for HMDB0040192 (N-Nitrosothiazolidine-4-carboxylic acid)

  Mrv0541 05061311412D          

 10 10  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
   -0.8843    0.8843    0.0000 N   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
    1.2822    2.3518    0.0000 O   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
   -1.4974    0.3323    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
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040192

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CSCN1N=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O3S/c7-4(8)3-1-10-2-6(3)5-9/h3H,1-2H2,(H,7,8)

> <INCHI_KEY>
LGLMHMRNPVACGS-UHFFFAOYSA-N

> <FORMULA>
C4H6N2O3S

> <MOLECULAR_WEIGHT>
162.167

> <EXACT_MASS>
162.009912758

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.86127276095403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.15858768449878693

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5022273664035883

> <JCHEM_PKA_STRONGEST_BASIC>
2.419889769998708

> <JCHEM_POLAR_SURFACE_AREA>
69.97

> <JCHEM_REFRACTIVITY>
36.181200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-nitroso-1,3-thiazolidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0040192 (N-Nitrosothiazolidine-4-carboxylic acid)

HMDB0040192
     RDKit          3D
N-Nitrosothiazolidine-4-carboxylic acid
 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.7186    2.2558   -0.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936    1.9195   -0.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    0.5617    0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437   -0.3229    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -1.8384   -0.2830 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -1.2350   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -0.1797    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    0.6683    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    1.8922   -0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    0.1277    0.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    0.0582    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -0.5066    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -0.7189   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -2.0213   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -0.7630    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    0.1024   -0.5403 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7  3  1  0
  4 11  1  0
  4 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
 10 16  1  0
M  END
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PDB for HMDB0040192 (N-Nitrosothiazolidine-4-carboxylic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         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      -1.651   1.651   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.795   0.620   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
CONECT    1    3   10                                                       
CONECT    2    6   10                                                       
CONECT    3    1    4    6                                                  
CONECT    4    3    7    8                                                  
CONECT    5    6    9                                                       
CONECT    6    2    3    5                                                  
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    1    2                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0040192 (N-Nitrosothiazolidine-4-carboxylic acid)

COMPND    HMDB0040192
HETATM    1  O1  UNL     1      -1.719   2.256  -0.904  1.00  0.00           O  
HETATM    2  N1  UNL     1      -0.894   1.919  -0.030  1.00  0.00           N  
HETATM    3  N2  UNL     1      -0.827   0.562   0.297  1.00  0.00           N  
HETATM    4  C1  UNL     1      -1.944  -0.323   0.605  1.00  0.00           C  
HETATM    5  S1  UNL     1      -1.401  -1.838  -0.283  1.00  0.00           S  
HETATM    6  C2  UNL     1       0.278  -1.235  -0.732  1.00  0.00           C  
HETATM    7  C3  UNL     1       0.414  -0.180   0.378  1.00  0.00           C  
HETATM    8  C4  UNL     1       1.576   0.668   0.184  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.425   1.892  -0.024  1.00  0.00           O  
HETATM   10  O3  UNL     1       2.842   0.128   0.228  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.888   0.058   0.171  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.060  -0.507   1.674  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.257  -0.719  -1.700  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.023  -2.021  -0.647  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.430  -0.763   1.323  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.488   0.102  -0.540  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4    7
CONECT    4    5   11   12
CONECT    5    6
CONECT    6    7   13   14
CONECT    7    8   15
CONECT    8    9    9   10
CONECT   10   16
END
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SMILES for HMDB0040192 (N-Nitrosothiazolidine-4-carboxylic acid)

OC(=O)C1CSCN1N=O
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INCHI for HMDB0040192 (N-Nitrosothiazolidine-4-carboxylic acid)

InChI=1S/C4H6N2O3S/c7-4(8)3-1-10-2-6(3)5-9/h3H,1-2H2,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-Nitrosothiazolidine-4-carboxylateGenerator
NTCAMeSH
3-nitroso-(R)-4-Thiazolidinecarboxylic acidHMDB
N-nitroso-L-ThioprolineHMDB
N-NitrosothioprolineHMDB
3-Nitroso-1,3-thiazolidine-4-carboxylateGenerator
N-Nitrosothiazolidine-4-carboxylic acidMeSH
Chemical FormulaC4H6N2O3S
Average Molecular Weight162.167
Monoisotopic Molecular Weight162.009912758
IUPAC Name3-nitroso-1,3-thiazolidine-4-carboxylic acid
Traditional Name3-nitroso-1,3-thiazolidine-4-carboxylic acid
CAS Registry Number86594-16-3
SMILES
OC(=O)C1CSCN1N=O
InChI Identifier
InChI=1S/C4H6N2O3S/c7-4(8)3-1-10-2-6(3)5-9/h3H,1-2H2,(H,7,8)
InChI KeyLGLMHMRNPVACGS-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
  • Organic n-nitroso compound
  • Organic nitroso compound
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Thioether
  • Dialkylthioether
  • Organoheterocyclic compound
  • Azacycle
  • Organic nitrogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point180 °CNot 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 Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019904
KNApSAcK IDNot Available
Chemspider ID94666
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound104890
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .