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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
Data?1677000471
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
Download

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

$$$$
Download

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
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
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
PropertyValueSource
Water Solubility13.7 g/LALOGPS
logP-0.7ALOGPS
logP-0.16ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.5ChemAxon
pKa (Strongest Basic)2.42ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.97 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.18 m³·mol⁻¹ChemAxon
Polarizability13.86 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
DarkChem[M+H]+132.98931661259
DarkChem[M-H]-127.2931661259
DeepCCS[M+H]+129.12630932474
DeepCCS[M-H]-126.71430932474
DeepCCS[M-2H]-163.07630932474
DeepCCS[M+Na]+138.02230932474
AllCCS[M+H]+133.232859911
AllCCS[M+H-H2O]+128.932859911
AllCCS[M+NH4]+137.232859911
AllCCS[M+Na]+138.332859911
AllCCS[M-H]-129.232859911
AllCCS[M+Na-2H]-131.032859911
AllCCS[M+HCOO]-132.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Nitrosothiazolidine-4-carboxylic acidOC(=O)C1CSCN1N=O2275.1Standard polar33892256
N-Nitrosothiazolidine-4-carboxylic acidOC(=O)C1CSCN1N=O1539.1Standard non polar33892256
N-Nitrosothiazolidine-4-carboxylic acidOC(=O)C1CSCN1N=O1668.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Nitrosothiazolidine-4-carboxylic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1CSCN1N=O1694.6Semi standard non polar33892256
N-Nitrosothiazolidine-4-carboxylic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CSCN1N=O1935.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Nitrosothiazolidine-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-06rg-9200000000-42b4f61d1028169777352017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Nitrosothiazolidine-4-carboxylic acid GC-MS (1 TMS) - 70eV, Positivesplash10-014i-7900000000-ede0c101de44dd45a5182017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Nitrosothiazolidine-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Nitrosothiazolidine-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Nitrosothiazolidine-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Nitrosothiazolidine-4-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitrosothiazolidine-4-carboxylic acid 10V, Positive-QTOFsplash10-03dj-0900000000-f613beab0759c69350a82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitrosothiazolidine-4-carboxylic acid 20V, Positive-QTOFsplash10-03ea-0900000000-ef16ebe324d81ff4d74c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitrosothiazolidine-4-carboxylic acid 40V, Positive-QTOFsplash10-0002-9000000000-ebd1338b09d7d2810be52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitrosothiazolidine-4-carboxylic acid 10V, Negative-QTOFsplash10-03xr-0900000000-b5c9d31b1c5d2e8837322017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitrosothiazolidine-4-carboxylic acid 20V, Negative-QTOFsplash10-0zfr-9600000000-372e6790bc372bbe49d32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitrosothiazolidine-4-carboxylic acid 40V, Negative-QTOFsplash10-0f89-9200000000-c03ae364807d91cf1b122017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitrosothiazolidine-4-carboxylic acid 10V, Positive-QTOFsplash10-03di-0900000000-bbb4a8de01d9cf8fdd242021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitrosothiazolidine-4-carboxylic acid 20V, Positive-QTOFsplash10-03dj-2900000000-eac5de9e47f6fd35f9a62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitrosothiazolidine-4-carboxylic acid 40V, Positive-QTOFsplash10-0a4v-9000000000-6102c77ab2045b9b4b132021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitrosothiazolidine-4-carboxylic acid 10V, Negative-QTOFsplash10-03ei-8900000000-9f5f74e42c0b9dfe411c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitrosothiazolidine-4-carboxylic acid 20V, Negative-QTOFsplash10-053r-9100000000-9b85270e6b9c69781fb72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitrosothiazolidine-4-carboxylic acid 40V, Negative-QTOFsplash10-0a59-9000000000-10799cf869c3f07e21042021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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.. .