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Showing metabocard for 2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid (HMDB0257594)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:36:58 UTC
Update Date2021-09-26 23:14:03 UTC
HMDB IDHMDB0257594
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid
Description2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]acetic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[[(2s)-2-amino-3-sulfanylpropanoyl]amino]acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0257594 (2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid)


  Mrv0541 02051311342D          

 11 10  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0257594 (2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid)

HMDB0257594
     RDKit          3D
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.6070   -0.6060   -1.3344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -0.9344   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155   -0.7981    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468    0.8826    1.3747 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -0.0975   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    0.7339   -1.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -0.1867   -0.1119 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    0.6368   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131    0.3575    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -0.5186    1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    1.0256    0.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -0.7678   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.4136   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -2.0020   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -1.4585    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -1.1131    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758    1.4668    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -0.8733    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    1.7247   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    0.4454   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    1.6691    0.8976 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0257594 (2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid)


  Mrv0541 02051311342D          

 11 10  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257594

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CS)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)

> <INCHI_KEY>
ZUKPVRWZDMRIEO-UHFFFAOYSA-N

> <FORMULA>
C5H10N2O3S

> <MOLECULAR_WEIGHT>
178.21

> <EXACT_MASS>
178.041212886

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.007874956006575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-sulfanylpropanamido)acetic acid

> <ALOGPS_LOGP>
-2.59

> <JCHEM_LOGP>
-3.900224044778602

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.981290674103914

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6045336684101845

> <JCHEM_PKA_STRONGEST_BASIC>
8.075279909891346

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
41.027100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-amino-3-sulfanylpropanamido)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257594 (2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid)

HMDB0257594
     RDKit          3D
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.6070   -0.6060   -1.3344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -0.9344   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155   -0.7981    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468    0.8826    1.3747 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -0.0975   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    0.7339   -1.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -0.1867   -0.1119 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    0.6368   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131    0.3575    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -0.5186    1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    1.0256    0.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -0.7678   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.4136   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -2.0020   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -1.4585    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -1.1131    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758    1.4668    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -0.8733    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    1.7247   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    0.4454   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    1.6691    0.8976 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0257594 (2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid)

HEADER    PROTEIN                                 05-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-FEB-13         0                                  
HETATM    1  N   UNK     0       7.287   2.667   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       1.953   2.667   0.000  0.00  0.00           S+0
HETATM    7  N   UNK     0       4.620   1.127   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0257594 (2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid)

COMPND    HMDB0257594
HETATM    1  N1  UNL     1      -2.607  -0.606  -1.334  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.501  -0.934  -0.461  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.915  -0.798   0.987  1.00  0.00           C  
HETATM    4  S1  UNL     1      -2.447   0.883   1.375  1.00  0.00           S  
HETATM    5  C3  UNL     1      -0.330  -0.098  -0.795  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.432   0.734  -1.725  1.00  0.00           O  
HETATM    7  N2  UNL     1       0.910  -0.187  -0.112  1.00  0.00           N  
HETATM    8  C4  UNL     1       2.053   0.637  -0.444  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.213   0.357   0.403  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.131  -0.519   1.293  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.402   1.026   0.257  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.476  -0.768  -0.810  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.574   0.414  -1.628  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.223  -2.002  -0.649  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.810  -1.459   1.115  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.124  -1.113   1.667  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.176   1.467   0.324  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.051  -0.873   0.684  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.793   1.725  -0.388  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.259   0.445  -1.537  1.00  0.00           H  
HETATM   21  H10 UNL     1       4.804   1.669   0.898  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    5   14
CONECT    3    4   15   16
CONECT    4   17
CONECT    5    6    6    7
CONECT    7    8   18
CONECT    8    9   19   20
CONECT    9   10   10   11
CONECT   11   21
END
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SMILES for HMDB0257594 (2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid)

NC(CS)C(=O)NCC(O)=O
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INCHI for HMDB0257594 (2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid)

InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-[(2-Amino-1-hydroxy-3-sulfanylpropylidene)amino]acetateGenerator
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]acetateGenerator
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]acetic acidGenerator
C-g DipeptideHMDB
CG DipeptideHMDB
Cys-glyHMDB
Cysteine glycine dipeptideHMDB
Cysteine-glycine dipeptideHMDB
CysteinylglycineHMDB
L-Cysteinyl-L-glycineHMDB
Chemical FormulaC5H10N2O3S
Average Molecular Weight178.21
Monoisotopic Molecular Weight178.041212886
IUPAC Name2-(2-amino-3-sulfanylpropanamido)acetic acid
Traditional Name(2-amino-3-sulfanylpropanamido)acetic acid
CAS Registry NumberNot Available
SMILES
NC(CS)C(=O)NCC(O)=O
InChI Identifier
InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)
InChI KeyZUKPVRWZDMRIEO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Cysteine or derivatives
  • Alpha-amino acid or derivatives
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Alkylthiol
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Primary aliphatic amine
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • 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-2.6ALOGPS
logP-3.9ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.6ChemAxon
pKa (Strongest Basic)8.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.03 m³·mol⁻¹ChemAxon
Polarizability17.01 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]+140.43730932474
DeepCCS[M-H]-136.85330932474
DeepCCS[M-2H]-174.13230932474
DeepCCS[M+Na]+149.29730932474
AllCCS[M+H]+138.532859911
AllCCS[M+H-H2O]+134.832859911
AllCCS[M+NH4]+142.032859911
AllCCS[M+Na]+143.032859911
AllCCS[M-H]-135.032859911
AllCCS[M+Na-2H]-137.032859911
AllCCS[M+HCOO]-139.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acidNC(CS)C(=O)NCC(O)=O2775.6Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acidNC(CS)C(=O)NCC(O)=O1622.6Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acidNC(CS)C(=O)NCC(O)=O2039.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)C(N)CS[Si](C)(C)C1962.6Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)C(N)CS[Si](C)(C)C1901.3Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)C(N)CS[Si](C)(C)C3179.0Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #2C[Si](C)(C)NC(CS)C(=O)NCC(=O)O[Si](C)(C)C1913.8Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #2C[Si](C)(C)NC(CS)C(=O)NCC(=O)O[Si](C)(C)C1789.8Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #2C[Si](C)(C)NC(CS)C(=O)NCC(=O)O[Si](C)(C)C2418.6Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)CN(C(=O)C(N)CS)[Si](C)(C)C1800.4Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)CN(C(=O)C(N)CS)[Si](C)(C)C1709.6Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)CN(C(=O)C(N)CS)[Si](C)(C)C2722.8Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #4C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NCC(=O)O1979.1Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #4C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NCC(=O)O1917.7Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #4C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NCC(=O)O2838.8Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #5C[Si](C)(C)SCC(N)C(=O)N(CC(=O)O)[Si](C)(C)C1947.4Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #5C[Si](C)(C)SCC(N)C(=O)N(CC(=O)O)[Si](C)(C)C1954.3Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #5C[Si](C)(C)SCC(N)C(=O)N(CC(=O)O)[Si](C)(C)C2881.1Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #6C[Si](C)(C)N(C(CS)C(=O)NCC(=O)O)[Si](C)(C)C2028.7Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #6C[Si](C)(C)N(C(CS)C(=O)NCC(=O)O)[Si](C)(C)C1854.8Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #6C[Si](C)(C)N(C(CS)C(=O)NCC(=O)O)[Si](C)(C)C2620.9Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #7C[Si](C)(C)NC(CS)C(=O)N(CC(=O)O)[Si](C)(C)C1929.5Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #7C[Si](C)(C)NC(CS)C(=O)N(CC(=O)O)[Si](C)(C)C1774.1Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TMS,isomer #7C[Si](C)(C)NC(CS)C(=O)N(CC(=O)O)[Si](C)(C)C2437.7Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #1C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C2018.3Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #1C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C1996.2Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #1C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C2482.4Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)CN(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C1946.6Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)CN(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C2002.8Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)CN(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C2699.6Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)CNC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C2055.9Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)CNC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C1997.1Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)CNC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C2320.4Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #4C[Si](C)(C)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1916.5Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #4C[Si](C)(C)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1881.5Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #4C[Si](C)(C)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C2280.8Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #5C[Si](C)(C)SCC(C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2143.8Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #5C[Si](C)(C)SCC(C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2061.9Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #5C[Si](C)(C)SCC(C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2575.6Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #6C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C2021.8Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #6C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C2044.1Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #6C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C2431.3Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #7C[Si](C)(C)N(CC(=O)O)C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C2038.6Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #7C[Si](C)(C)N(CC(=O)O)C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C1979.8Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TMS,isomer #7C[Si](C)(C)N(CC(=O)O)C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C2349.5Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2109.1Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2127.3Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2297.3Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TMS,isomer #2C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C2006.9Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TMS,isomer #2C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C2065.8Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TMS,isomer #2C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C2217.2Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)CN(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2048.0Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)CN(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2078.4Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)CN(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2236.7Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TMS,isomer #4C[Si](C)(C)SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2157.9Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TMS,isomer #4C[Si](C)(C)SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2174.3Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TMS,isomer #4C[Si](C)(C)SCC(C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2310.0Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2174.2Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2207.7Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2116.3Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C(N)CS[Si](C)(C)C(C)(C)C2464.6Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C(N)CS[Si](C)(C)C(C)(C)C2359.7Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C(N)CS[Si](C)(C)C(C)(C)C3101.3Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CS)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2393.0Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CS)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2221.0Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CS)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2576.9Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C2293.2Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C2153.9Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C2824.1Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O2487.9Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O2358.7Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O2802.9Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)SCC(N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2460.8Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)SCC(N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2367.0Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)SCC(N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2893.3Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(CS)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C2513.9Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(CS)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C2291.4Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(CS)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C2625.9Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2414.3Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2218.0Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2589.6Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2689.2Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2617.2Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2669.3Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2664.2Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2635.7Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2824.1Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2710.9Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2607.3Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2565.5Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2606.7Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2513.2Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2577.7Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)SCC(C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2836.3Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)SCC(C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2680.1Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)SCC(C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2722.7Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2727.1Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2645.0Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2668.3Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2710.9Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2584.4Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2603.8Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3039.6Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2894.8Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2648.5Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2913.5Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2841.6Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2641.4Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2905.3Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2861.8Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2606.0Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)SCC(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3040.1Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)SCC(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2923.4Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)SCC(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2668.6Standard polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3236.7Semi standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3110.2Standard non polar33892256
2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2647.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Cysteinyl-Glycine GC-EI-TOF (Non-derivatized)splash10-00di-1960000000-be9825899bc34f8da9d52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cysteinyl-Glycine GC-EI-TOF (Non-derivatized)splash10-00lj-1910000000-8faf389920de9d48f4152017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cysteinyl-Glycine GC-EI-TOF (Non-derivatized)splash10-0a4i-2791000000-92108e10c08f7e98705f2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteinyl-Glycine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fc3-9400000000-1c8cc8916e1439a98c332017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteinyl-Glycine GC-MS (1 TMS) - 70eV, Positivesplash10-0059-9500000000-be94febcbdb41d8a442c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteinyl-Glycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteinyl-Glycine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteinyl-Glycine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteinyl-Glycine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteinyl-Glycine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteinyl-Glycine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteinyl-Glycine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteinyl-Glycine GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid 10V, Positive-QTOFsplash10-004i-5900000000-f540c5d2edeb50f393082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid 20V, Positive-QTOFsplash10-004i-9100000000-6b7060a89fed039d4c0f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid 40V, Positive-QTOFsplash10-056r-9000000000-8ec30fda98fa894a3ca62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid 10V, Negative-QTOFsplash10-004i-1900000000-63ad31bffc664b8d59a02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid 20V, Negative-QTOFsplash10-00gl-8900000000-08549f792eba481248882017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[[(2S)-2-Amino-3-sulfanylpropanoyl]amino]acetic acid 40V, Negative-QTOFsplash10-05gi-9000000000-0bdbcf5c83ea1709ed672017-09-01Wishart 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 ID58762
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25244227
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 ]