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Showing metabocard for (S)-2-Azetidinecarboxylic acid (HMDB0029615)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:29 UTC
Update Date2023-02-21 17:18:53 UTC
HMDB IDHMDB0029615
Secondary Accession Numbers
  • HMDB29615
Metabolite Identification
Common Name(S)-2-Azetidinecarboxylic acid
Description(S)-2-Azetidinecarboxylic acid belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon) (S)-2-Azetidinecarboxylic acid exists in all living organisms, ranging from bacteria to humans (S)-2-Azetidinecarboxylic acid has been detected, but not quantified in, common beets (Beta vulgaris) and red beetroots (Beta vulgaris var. rubra). This could make (S)-2-azetidinecarboxylic acid a potential biomarker for the consumption of these foods (S)-2-Azetidinecarboxylic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on (S)-2-Azetidinecarboxylic acid.
Structure
Data?1676999933
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029615 ((S)-2-Azetidinecarboxylic acid)

Structure #1
  Mrv0541 02241207122D          

  7  7  0  0  0  0            999 V2000
    0.9958    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    2.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
M  END
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3D MOL for HMDB0029615 ((S)-2-Azetidinecarboxylic acid)

HMDB0029615
     RDKit          3D
(S)-2-Azetidinecarboxylic acid
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.1669    1.3442   -0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422    0.5277   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -0.3347    0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282    0.3766   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    0.5757    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -0.4998   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -1.0119   -0.6035 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -0.8428    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    0.8131   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    0.2829    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    1.5753    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -1.1811    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -0.1081   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -1.5172    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
M  END
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3D SDF for HMDB0029615 ((S)-2-Azetidinecarboxylic acid)

Structure #1
  Mrv0541 02241207122D          

  7  7  0  0  0  0            999 V2000
    0.9958    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    2.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029615

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CCN1

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)

> <INCHI_KEY>
IADUEWIQBXOCDZ-UHFFFAOYSA-N

> <FORMULA>
C4H7NO2

> <MOLECULAR_WEIGHT>
101.1039

> <EXACT_MASS>
101.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.655363943253835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
azetidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.99

> <JCHEM_LOGP>
-3.0859776899625446

> <ALOGPS_LOGS>
0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7564697108839797

> <JCHEM_PKA_STRONGEST_BASIC>
10.67553586026415

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
23.419700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azetidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0029615 ((S)-2-Azetidinecarboxylic acid)

HMDB0029615
     RDKit          3D
(S)-2-Azetidinecarboxylic acid
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.1669    1.3442   -0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422    0.5277   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -0.3347    0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282    0.3766   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    0.5757    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -0.4998   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -1.0119   -0.6035 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -0.8428    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    0.8131   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    0.2829    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    1.5753    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -1.1811    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -0.1081   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -1.5172    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
M  END
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PDB for HMDB0029615 ((S)-2-Azetidinecarboxylic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.859   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -0.319   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   1.859   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770   3.399   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.319   0.770   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      -0.564   4.169   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.104   4.169   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    4    5                                                  
CONECT    4    3    6    7                                                  
CONECT    5    2    3                                                       
CONECT    6    4                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0029615 ((S)-2-Azetidinecarboxylic acid)

COMPND    HMDB0029615
HETATM    1  O1  UNL     1       2.167   1.344  -0.869  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.542   0.528  -0.278  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.240  -0.335   0.553  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.128   0.377  -0.396  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.857   0.576   0.649  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.630  -0.500  -0.022  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.356  -1.012  -0.604  1.00  0.00           N  
HETATM    8  H1  UNL     1       3.019  -0.843   0.051  1.00  0.00           H  
HETATM    9  H2  UNL     1      -0.240   0.813  -1.443  1.00  0.00           H  
HETATM   10  H3  UNL     1      -0.393   0.283   1.618  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.348   1.575   0.630  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.159  -1.181   0.682  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.230  -0.108  -0.850  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.117  -1.517   0.279  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    8
CONECT    4    5    7    9
CONECT    5    6   10   11
CONECT    6    7   12   13
CONECT    7   14
END
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SMILES for HMDB0029615 ((S)-2-Azetidinecarboxylic acid)

OC(=O)C1CCN1
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INCHI for HMDB0029615 ((S)-2-Azetidinecarboxylic acid)

InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(S)-2-AzetidinecarboxylateGenerator
Azetidine-2-carboxylic acidChEMBL, HMDB
Azetidine-2-carboxylateGenerator, HMDB
(2S)-(-)-Azetidine-2-carboxylic acidHMDB
(2S)-Azetidine-2-carboxylic acidHMDB
(L)-Azetidine-2-carboxylic acidHMDB
(S)-(-)-Azetidine-2-carboxylic acidHMDB
(S)-Azetidine-2-carboxylic acidHMDB
2-Azetidinecarboxylic acid, (S)- (9ci)HMDB
AZCHMDB
AZETIDINE-2-carboxylicacid (L-)HMDB
Azetidinecarboxylic acidHMDB, MeSH
Azetidyl-2-carboxylic acidHMDB
L-2-Azetidinecarboxylic acidHMDB
L-Azetidine 2-carboxylic acidHMDB
L-Azetidine-2-carboxylic acidHMDB
Acid, azetidine-2-carboxylicMeSH, HMDB
Acid, azetidinecarboxylicMeSH, HMDB
Azetidine 2 carboxylic acidMeSH, HMDB
3-Azetidinecarboxylic acidMeSH
3 Azetidinecarboxylic acidMeSH
Azetidine 3 carboxylic acidMeSH
Azetidine-3-carboxylic acidMeSH
Chemical FormulaC4H7NO2
Average Molecular Weight101.1039
Monoisotopic Molecular Weight101.047678473
IUPAC Nameazetidine-2-carboxylic acid
Traditional Nameazetidine-2-carboxylic acid
CAS Registry Number2133-34-8
SMILES
OC(=O)C1CCN1
InChI Identifier
InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)
InChI KeyIADUEWIQBXOCDZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Azetidinecarboxylic acid
  • Azetidine
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point217 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility263100 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility381 g/LALOGPS
logP-3ALOGPS
logP-3.1ChemAxon
logS0.58ALOGPS
pKa (Strongest Acidic)1.76ChemAxon
pKa (Strongest Basic)10.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.42 m³·mol⁻¹ChemAxon
Polarizability9.66 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]+118.77831661259
DarkChem[M-H]-110.49331661259
DeepCCS[M+H]+117.20530932474
DeepCCS[M-H]-114.36930932474
DeepCCS[M-2H]-150.80730932474
DeepCCS[M+Na]+125.63730932474
AllCCS[M+H]+122.832859911
AllCCS[M+H-H2O]+117.932859911
AllCCS[M+NH4]+127.332859911
AllCCS[M+Na]+128.632859911
AllCCS[M-H]-118.532859911
AllCCS[M+Na-2H]-121.632859911
AllCCS[M+HCOO]-125.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-2-Azetidinecarboxylic acidOC(=O)C1CCN11876.8Standard polar33892256
(S)-2-Azetidinecarboxylic acidOC(=O)C1CCN11009.3Standard non polar33892256
(S)-2-Azetidinecarboxylic acidOC(=O)C1CCN11161.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-2-Azetidinecarboxylic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1CCN11104.7Semi standard non polar33892256
(S)-2-Azetidinecarboxylic acid,1TMS,isomer #2C[Si](C)(C)N1CCC1C(=O)O1175.5Semi standard non polar33892256
(S)-2-Azetidinecarboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1CCN1[Si](C)(C)C1195.4Semi standard non polar33892256
(S)-2-Azetidinecarboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1CCN1[Si](C)(C)C1228.5Standard non polar33892256
(S)-2-Azetidinecarboxylic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CCN11321.2Semi standard non polar33892256
(S)-2-Azetidinecarboxylic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCC1C(=O)O1445.9Semi standard non polar33892256
(S)-2-Azetidinecarboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CCN1[Si](C)(C)C(C)(C)C1676.0Semi standard non polar33892256
(S)-2-Azetidinecarboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CCN1[Si](C)(C)C(C)(C)C1681.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-2-Azetidinecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9000000000-282fcbc9cd73acf907202017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-2-Azetidinecarboxylic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-9500000000-65dc2b9853e23da27c912017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-2-Azetidinecarboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-2-Azetidinecarboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Azetidinecarboxylic acid 10V, Positive-QTOFsplash10-0ue9-9700000000-5bf59a7ad9863ad20dfd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Azetidinecarboxylic acid 20V, Positive-QTOFsplash10-0a4i-9100000000-9a0c32facebe41c5980b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Azetidinecarboxylic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-09b10757f5ff28dc31122015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Azetidinecarboxylic acid 10V, Negative-QTOFsplash10-0udi-6900000000-1199c00db0a279697de52015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Azetidinecarboxylic acid 20V, Negative-QTOFsplash10-0zfr-9300000000-40ae623a8c544c6af4fa2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Azetidinecarboxylic acid 40V, Negative-QTOFsplash10-0pbc-9000000000-d9c3088be6fc2241606c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Azetidinecarboxylic acid 10V, Positive-QTOFsplash10-0a4i-9000000000-f1a8633b2912c9d4417e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Azetidinecarboxylic acid 20V, Positive-QTOFsplash10-0a4i-9000000000-29f9d0ca1a1b141ffd592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Azetidinecarboxylic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-124871f8bc48db6fd69f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Azetidinecarboxylic acid 10V, Negative-QTOFsplash10-0udi-2900000000-7f176ad4e507516b98042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Azetidinecarboxylic acid 20V, Negative-QTOFsplash10-0ue9-9600000000-d362e9c56f089d4f13312021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Azetidinecarboxylic acid 40V, Negative-QTOFsplash10-0udl-9100000000-54a524194f66fbbfa91a2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB000783
KNApSAcK IDC00001343
Chemspider ID16360
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAzetidine-2-carboxylic_acid
METLIN IDNot Available
PubChem Compound17288
PDB IDNot Available
ChEBI ID38108
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1142051
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.. .