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Showing metabocard for N-Ethylglycine (HMDB0041945)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:49:18 UTC
Update Date2023-02-21 17:29:04 UTC
HMDB IDHMDB0041945
Secondary Accession Numbers
  • HMDB41945
Metabolite Identification
Common NameN-Ethylglycine
DescriptionN-Ethylglycine, also known as EG, belongs to the family of 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). N-ethylglyicne is a known metabolite of the anesthesia drug lidocaine (PMID: 25932687 ). N-ethylglyicne is also an endogenously produced metabolite and appears in normal subjects’ urine in small amounts, but its presence is significantly higher in patients with metastatic bone disease (PMID: 16962088 ). Research has shown that it is lidocaine’s metabolites, n-ethylglycine and monoethylglycinexylidide inhibit GlyT1-mediated uptake of glycine. N-ethylglycine acts as a substrate for the glycine transporter GlyT1 (PMID: 22133759 , 25932687 ).
Structure
Data?1677000544
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041945 (N-Ethylglycine)


  Mrv1652304062013072D          

  7  6  0  0  0  0            999 V2000
   -1.4292    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041945 (N-Ethylglycine)

HMDB0041945
     RDKit          3D
N-Ethylglycine
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.3330    0.6734    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -0.4797   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    0.0698   -0.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -0.8374   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390    0.0136    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -0.2677    1.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    1.0108   -0.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    1.2704   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577    0.2204    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    1.2708    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -1.2886    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632   -0.8536   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    0.8561   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -1.4679   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -1.5311    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925    1.3410   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  7 16  1  0
M  END
Download

3D SDF for HMDB0041945 (N-Ethylglycine)


  Mrv1652304062013072D          

  7  6  0  0  0  0            999 V2000
   -1.4292    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041945

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)

> <INCHI_KEY>
YPIGGYHFMKJNKV-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.651961831692427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(ethylamino)acetic acid

> <ALOGPS_LOGP>
-2.52

> <JCHEM_LOGP>
-2.8294405628567305

> <ALOGPS_LOGS>
0.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.195426119452501

> <JCHEM_PKA_STRONGEST_BASIC>
10.425872648298627

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
25.526600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ethylglycine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041945 (N-Ethylglycine)

HMDB0041945
     RDKit          3D
N-Ethylglycine
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.3330    0.6734    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -0.4797   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    0.0698   -0.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -0.8374   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390    0.0136    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -0.2677    1.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    1.0108   -0.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    1.2704   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577    0.2204    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    1.2708    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -1.2886    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632   -0.8536   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    0.8561   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -1.4679   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -1.5311    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925    1.3410   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  7 16  1  0
M  END
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PDB for HMDB0041945 (N-Ethylglycine)

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -2.668   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.668   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       4.002   0.770   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.668  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    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   12    0
END
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3D PDB for HMDB0041945 (N-Ethylglycine)

COMPND    HMDB0041945
HETATM    1  C1  UNL     1      -2.333   0.673   0.024  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.357  -0.480  -0.429  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.067   0.070  -0.288  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.026  -0.837  -0.144  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.139   0.014   0.480  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.433  -0.268   1.743  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.802   1.011  -0.140  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.701   1.270  -0.759  1.00  0.00           H  
HETATM    9  H2  UNL     1      -3.058   0.220   0.675  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.649   1.271   0.709  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.492  -1.289   0.306  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.663  -0.854  -1.422  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.115   0.856  -0.992  1.00  0.00           H  
HETATM   14  H7  UNL     1       1.406  -1.468  -0.854  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.705  -1.531   0.757  1.00  0.00           H  
HETATM   16  H9  UNL     1       3.693   1.341  -0.139  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13
CONECT    4    5   14   15
CONECT    5    6    6    7
CONECT    7   16
END
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SMILES for HMDB0041945 (N-Ethylglycine)

CCNCC(O)=O
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INCHI for HMDB0041945 (N-Ethylglycine)

InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
EtGlyChEBI
2-Ethylaminoacetic acidHMDB
Chemical FormulaC4H9NO2
Average Molecular Weight103.1198
Monoisotopic Molecular Weight103.063328537
IUPAC Name2-(ethylamino)acetic acid
Traditional NameN-ethylglycine
CAS Registry Number627-01-0
SMILES
CCNCC(O)=O
InChI Identifier
InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)
InChI KeyYPIGGYHFMKJNKV-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
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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
Water Solubility263 g/LALOGPS
logP-2.5ALOGPS
logP-2.8ChemAxon
logS0.41ALOGPS
pKa (Strongest Acidic)2.2ChemAxon
pKa (Strongest Basic)10.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity25.53 m³·mol⁻¹ChemAxon
Polarizability10.65 ųChemAxon
Number of Rings0ChemAxon
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]+120.75431661259
DarkChem[M-H]-116.62331661259
DeepCCS[M+H]+132.9530932474
DeepCCS[M-H]-130.18230932474
DeepCCS[M-2H]-166.66430932474
DeepCCS[M+Na]+141.2530932474
AllCCS[M+H]+126.032859911
AllCCS[M+H-H2O]+121.732859911
AllCCS[M+NH4]+130.032859911
AllCCS[M+Na]+131.132859911
AllCCS[M-H]-126.232859911
AllCCS[M+Na-2H]-130.232859911
AllCCS[M+HCOO]-134.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-EthylglycineCCNCC(O)=O1832.2Standard polar33892256
N-EthylglycineCCNCC(O)=O989.5Standard non polar33892256
N-EthylglycineCCNCC(O)=O1010.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Ethylglycine,1TMS,isomer #1CCNCC(=O)O[Si](C)(C)C1024.8Semi standard non polar33892256
N-Ethylglycine,1TMS,isomer #2CCN(CC(=O)O)[Si](C)(C)C1200.1Semi standard non polar33892256
N-Ethylglycine,2TMS,isomer #1CCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1241.5Semi standard non polar33892256
N-Ethylglycine,2TMS,isomer #1CCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1219.7Standard non polar33892256
N-Ethylglycine,1TBDMS,isomer #1CCNCC(=O)O[Si](C)(C)C(C)(C)C1258.3Semi standard non polar33892256
N-Ethylglycine,1TBDMS,isomer #2CCN(CC(=O)O)[Si](C)(C)C(C)(C)C1425.8Semi standard non polar33892256
N-Ethylglycine,2TBDMS,isomer #1CCN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1686.2Semi standard non polar33892256
N-Ethylglycine,2TBDMS,isomer #1CCN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1641.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - N-Ethylglycine GC-EI-TOF (Non-derivatized)splash10-008a-0910000000-db6dc229f7ca12407db52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Ethylglycine GC-EI-TOF (Non-derivatized)splash10-001i-0900000000-f9f61c44b73aa97709012017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Ethylglycine GC-EI-TOF (Non-derivatized)splash10-008a-0910000000-db6dc229f7ca12407db52018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Ethylglycine GC-EI-TOF (Non-derivatized)splash10-001i-0900000000-f9f61c44b73aa97709012018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Ethylglycine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9000000000-cb0320b1cbc01c10a8302017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Ethylglycine GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-9100000000-fb5c379e456a390a144d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Ethylglycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Ethylglycine 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 - N-Ethylglycine 10V, Positive-QTOFsplash10-0zfr-9700000000-d390c9cee5c2046e400d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylglycine 20V, Positive-QTOFsplash10-0a4i-9100000000-d8102bae4c29ac62b12a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylglycine 40V, Positive-QTOFsplash10-0a6u-9000000000-e0cddad6a53d4b2b97d72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylglycine 10V, Negative-QTOFsplash10-0udi-3900000000-fd3c7dd4afd6e6d276092017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylglycine 20V, Negative-QTOFsplash10-0udi-6900000000-08351f25a42addb8e6bb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylglycine 40V, Negative-QTOFsplash10-0abc-9000000000-21da41b0e896a34f75382017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylglycine 10V, Positive-QTOFsplash10-0udi-7900000000-b440649bfd24bee548882021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylglycine 20V, Positive-QTOFsplash10-0a4i-9000000000-9de545e1bbd7172161622021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylglycine 40V, Positive-QTOFsplash10-0a4i-9000000000-214368c7b616c9196bd42021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylglycine 10V, Negative-QTOFsplash10-0udi-1900000000-9a46b26bf3138de0b5652021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylglycine 20V, Negative-QTOFsplash10-001i-9000000000-1785c2eff225a46f27cb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylglycine 40V, Negative-QTOFsplash10-0006-9000000000-0c602ba2e23e7a22f3d72021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H 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 LocationsNot Available
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 IDFDB111681
KNApSAcK IDC00053549
Chemspider ID280126
KEGG Compound IDC11735
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlpha-Aminobutyric acid
METLIN IDNot Available
PubChem Compound6992079
PDB IDNot Available
ChEBI ID15620
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. Tsuruta Y, Matsumoto M, Inoue H, Munemura S, Ishizu T, Yamano S, Iguchi H: Identification of N-ethylglycine in urine of cancer patients with metastatic bone disease. Clin Chim Acta. 2007 Feb;376(1-2):226-8. Epub 2006 Jul 28. [PubMed:16962088 ]
  2. Werdehausen R, Mittnacht S, Bee LA, Minett MS, Armbruster A, Bauer I, Wood JN, Hermanns H, Eulenburg V: The lidocaine metabolite N-ethylglycine has antinociceptive effects in experimental inflammatory and neuropathic pain. Pain. 2015 Sep;156(9):1647-59. doi: 10.1097/j.pain.0000000000000206. [PubMed:25932687 ]
  3. Werdehausen R, Kremer D, Brandenburger T, Schlosser L, Jadasz J, Kury P, Bauer I, Aragon C, Eulenburg V, Hermanns H: Lidocaine metabolites inhibit glycine transporter 1: a novel mechanism for the analgesic action of systemic lidocaine? Anesthesiology. 2012 Jan;116(1):147-58. doi: 10.1097/ALN.0b013e31823cf233. [PubMed:22133759 ]