Hmdb loader

Showing metabocard for N-(Mercaptoacetyl)glycine (HMDB0255024)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:33:08 UTC
Update Date2021-09-26 23:09:31 UTC
HMDB IDHMDB0255024
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-(Mercaptoacetyl)glycine
Description2-[(1-hydroxy-2-sulfanylethylidene)amino]acetic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 2-[(1-hydroxy-2-sulfanylethylidene)amino]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(mercaptoacetyl)glycine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(Mercaptoacetyl)glycine 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255024 (N-(Mercaptoacetyl)glycine)


  Mrv1652309112116332D          

  9  8  0  0  0  0            999 V2000
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255024 (N-(Mercaptoacetyl)glycine)

HMDB0255024
     RDKit          3D
N-(Mercaptoacetyl)glycine
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.5875    1.1668   -0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    0.1889    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -0.0067    0.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -0.7796    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798   -0.3675    0.5582 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337   -0.2946   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376   -0.5861   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    0.1281   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    0.5076    0.3512 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739    0.6635    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931   -0.7714    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -1.8080    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -0.1191    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -0.7269   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    1.0116   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.7935    0.8164 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  2  0
  6  8  1  0
  8  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
M  END
Download

3D SDF for HMDB0255024 (N-(Mercaptoacetyl)glycine)


  Mrv1652309112116332D          

  9  8  0  0  0  0            999 V2000
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255024

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CNC(=O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO3S/c6-3(2-9)5-1-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
MGIYRFIHILVAPP-UHFFFAOYSA-N

> <FORMULA>
C4H7NO3S

> <MOLECULAR_WEIGHT>
149.16

> <EXACT_MASS>
149.014664263

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.502451720049919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-sulfanylacetamido)acetic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-1.102063532666667

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.450693930933157

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7293501471074753

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4088305185209915

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
33.2764

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-sulfanylacetamido)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255024 (N-(Mercaptoacetyl)glycine)

HMDB0255024
     RDKit          3D
N-(Mercaptoacetyl)glycine
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.5875    1.1668   -0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    0.1889    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -0.0067    0.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -0.7796    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798   -0.3675    0.5582 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337   -0.2946   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376   -0.5861   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    0.1281   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    0.5076    0.3512 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739    0.6635    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931   -0.7714    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -1.8080    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -0.1191    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -0.7269   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    1.0116   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.7935    0.8164 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  2  0
  6  8  1  0
  8  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
M  END
Download

PDB for HMDB0255024 (N-(Mercaptoacetyl)glycine)

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       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       7.287   2.667   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      11.288   3.437   0.000  0.00  0.00           S+0
CONECT    1    2    5                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
Download

3D PDB for HMDB0255024 (N-(Mercaptoacetyl)glycine)

COMPND    HMDB0255024
HETATM    1  O1  UNL     1      -1.587   1.167  -0.494  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.979   0.189   0.184  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.342  -0.007   0.325  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.076  -0.780   0.850  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.280  -0.367   0.558  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.734  -0.295  -0.783  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.038  -0.586  -1.704  1.00  0.00           O  
HETATM    8  C4  UNL     1       2.130   0.128  -1.121  1.00  0.00           C  
HETATM    9  S1  UNL     1       3.089   0.508   0.351  1.00  0.00           S  
HETATM   10  H1  UNL     1      -3.974   0.664   0.737  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.293  -0.771   1.933  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.218  -1.808   0.437  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.937  -0.119   1.343  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.596  -0.727  -1.632  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.010   1.012  -1.800  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.732   1.793   0.816  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5   11   12
CONECT    5    6   13
CONECT    6    7    7    8
CONECT    8    9   14   15
CONECT    9   16
END
Download

SMILES for HMDB0255024 (N-(Mercaptoacetyl)glycine)

OC(=O)CNC(=O)CS
Download

INCHI for HMDB0255024 (N-(Mercaptoacetyl)glycine)

InChI=1S/C4H7NO3S/c6-3(2-9)5-1-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-[(1-Hydroxy-2-sulfanylethylidene)amino]acetateGenerator
2-[(1-Hydroxy-2-sulphanylethylidene)amino]acetateGenerator
2-[(1-Hydroxy-2-sulphanylethylidene)amino]acetic acidGenerator
N-MAG-3MeSH
Mercaptoacetyl-glyMeSH
MercaptoacetylglycineMeSH
Chemical FormulaC4H7NO3S
Average Molecular Weight149.16
Monoisotopic Molecular Weight149.014664263
IUPAC Name2-(2-sulfanylacetamido)acetic acid
Traditional Name(2-sulfanylacetamido)acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CNC(=O)CS
InChI Identifier
InChI=1S/C4H7NO3S/c6-3(2-9)5-1-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8)
InChI KeyMGIYRFIHILVAPP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Alkylthiol
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP-0.35ALOGPS
logP-1.1ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.73ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.28 m³·mol⁻¹ChemAxon
Polarizability13.5 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
DeepCCS[M+H]+127.06330932474
DeepCCS[M-H]-125.00130932474
DeepCCS[M-2H]-160.73730932474
DeepCCS[M+Na]+135.44530932474
AllCCS[M+H]+132.732859911
AllCCS[M+H-H2O]+128.832859911
AllCCS[M+NH4]+136.432859911
AllCCS[M+Na]+137.432859911
AllCCS[M-H]-130.032859911
AllCCS[M+Na-2H]-132.832859911
AllCCS[M+HCOO]-135.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-(Mercaptoacetyl)glycineOC(=O)CNC(=O)CS2593.7Standard polar33892256
N-(Mercaptoacetyl)glycineOC(=O)CNC(=O)CS1325.1Standard non polar33892256
N-(Mercaptoacetyl)glycineOC(=O)CNC(=O)CS1700.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-(Mercaptoacetyl)glycine,2TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)CS[Si](C)(C)C1730.3Semi standard non polar33892256
N-(Mercaptoacetyl)glycine,2TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)CS[Si](C)(C)C1676.1Standard non polar33892256
N-(Mercaptoacetyl)glycine,2TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)CS[Si](C)(C)C2169.5Standard polar33892256
N-(Mercaptoacetyl)glycine,2TMS,isomer #2C[Si](C)(C)OC(=O)CN(C(=O)CS)[Si](C)(C)C1591.1Semi standard non polar33892256
N-(Mercaptoacetyl)glycine,2TMS,isomer #2C[Si](C)(C)OC(=O)CN(C(=O)CS)[Si](C)(C)C1624.5Standard non polar33892256
N-(Mercaptoacetyl)glycine,2TMS,isomer #2C[Si](C)(C)OC(=O)CN(C(=O)CS)[Si](C)(C)C1884.4Standard polar33892256
N-(Mercaptoacetyl)glycine,2TMS,isomer #3C[Si](C)(C)SCC(=O)N(CC(=O)O)[Si](C)(C)C1713.8Semi standard non polar33892256
N-(Mercaptoacetyl)glycine,2TMS,isomer #3C[Si](C)(C)SCC(=O)N(CC(=O)O)[Si](C)(C)C1771.3Standard non polar33892256
N-(Mercaptoacetyl)glycine,2TMS,isomer #3C[Si](C)(C)SCC(=O)N(CC(=O)O)[Si](C)(C)C2094.4Standard polar33892256
N-(Mercaptoacetyl)glycine,3TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(=O)CS[Si](C)(C)C)[Si](C)(C)C1743.7Semi standard non polar33892256
N-(Mercaptoacetyl)glycine,3TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(=O)CS[Si](C)(C)C)[Si](C)(C)C1779.2Standard non polar33892256
N-(Mercaptoacetyl)glycine,3TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(=O)CS[Si](C)(C)C)[Si](C)(C)C1861.6Standard polar33892256
N-(Mercaptoacetyl)glycine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CS[Si](C)(C)C(C)(C)C2183.0Semi standard non polar33892256
N-(Mercaptoacetyl)glycine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CS[Si](C)(C)C(C)(C)C2107.1Standard non polar33892256
N-(Mercaptoacetyl)glycine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CS[Si](C)(C)C(C)(C)C2251.8Standard polar33892256
N-(Mercaptoacetyl)glycine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C2088.2Semi standard non polar33892256
N-(Mercaptoacetyl)glycine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C2050.3Standard non polar33892256
N-(Mercaptoacetyl)glycine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CS)[Si](C)(C)C(C)(C)C2112.9Standard polar33892256
N-(Mercaptoacetyl)glycine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)SCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2200.6Semi standard non polar33892256
N-(Mercaptoacetyl)glycine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)SCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2150.8Standard non polar33892256
N-(Mercaptoacetyl)glycine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)SCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2239.9Standard polar33892256
N-(Mercaptoacetyl)glycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2426.4Semi standard non polar33892256
N-(Mercaptoacetyl)glycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2391.2Standard non polar33892256
N-(Mercaptoacetyl)glycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2238.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-(Mercaptoacetyl)glycine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fk9-9400000000-f98c06b54f1100732f6b2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(Mercaptoacetyl)glycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(Mercaptoacetyl)glycine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(Mercaptoacetyl)glycine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(Mercaptoacetyl)glycine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(Mercaptoacetyl)glycine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(Mercaptoacetyl)glycine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(Mercaptoacetyl)glycine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
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 ID134266
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]