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Showing metabocard for S-(2-Aminoethyl)-L-cysteine (HMDB0033518)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:15:22 UTC
Update Date2022-03-07 02:53:44 UTC
HMDB IDHMDB0033518
Secondary Accession Numbers
  • HMDB33518
Metabolite Identification
Common NameS-(2-Aminoethyl)-L-cysteine
DescriptionS-(2-Aminoethyl)-L-cysteine belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. S-(2-Aminoethyl)-L-cysteine has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make S-(2-aminoethyl)-L-cysteine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on S-(2-Aminoethyl)-L-cysteine.
Structure
Data?1563862418
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033518 (S-(2-Aminoethyl)-L-cysteine)


  Mrv0541 05061307102D          

 10  9  0  0  0  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 S   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  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
M  END
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3D MOL for HMDB0033518 (S-(2-Aminoethyl)-L-cysteine)

HMDB0033518
     RDKit          3D
S-(2-Aminoethyl)-L-cysteine
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.6093   -0.3358    0.7088 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973    0.3172   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -0.0855   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    0.3069    0.3030 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -0.2168   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062    0.1062    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158    1.5321    0.9492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470   -0.3784    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747    0.4650    0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273   -1.6789   -0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223    0.2854    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -1.2720    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168    0.0562   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    1.4243   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -1.1632   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    0.4749   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429    0.3730   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610   -1.2760   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -0.3957    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    1.7184    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    1.9179    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -2.1753   -0.8703 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
M  END
Download

3D SDF for HMDB0033518 (S-(2-Aminoethyl)-L-cysteine)


  Mrv0541 05061307102D          

 10  9  0  0  0  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 S   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  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033518

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCSCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)

> <INCHI_KEY>
GHSJKUNUIHUPDF-UHFFFAOYSA-N

> <FORMULA>
C5H12N2O2S

> <MOLECULAR_WEIGHT>
164.226

> <EXACT_MASS>
164.061948328

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.20549908510279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[(2-aminoethyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-3.34

> <JCHEM_LOGP>
-3.8058070487825124

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5154641605135817

> <JCHEM_PKA_STRONGEST_BASIC>
9.816270483377625

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
41.02760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-aminoethyl)homocysteine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0033518 (S-(2-Aminoethyl)-L-cysteine)

HMDB0033518
     RDKit          3D
S-(2-Aminoethyl)-L-cysteine
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.6093   -0.3358    0.7088 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973    0.3172   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -0.0855   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    0.3069    0.3030 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -0.2168   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062    0.1062    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158    1.5321    0.9492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470   -0.3784    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747    0.4650    0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273   -1.6789   -0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223    0.2854    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -1.2720    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168    0.0562   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    1.4243   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -1.1632   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    0.4749   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429    0.3730   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610   -1.2760   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -0.3957    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    1.7184    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    1.9179    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -2.1753   -0.8703 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
M  END
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PDB for HMDB0033518 (S-(2-Aminoethyl)-L-cysteine)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.437  -1.334   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       3.231   0.976   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       5.898  -0.564   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.565  -2.874   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       0.564  -0.564   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1   10                                                       
CONECT    3    4   10                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    8    9                                                  
CONECT    6    1                                                            
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    2    3                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0033518 (S-(2-Aminoethyl)-L-cysteine)

COMPND    HMDB0033518
HETATM    1  N1  UNL     1       3.609  -0.336   0.709  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.197   0.317  -0.494  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.816  -0.086  -0.948  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.561   0.307   0.303  1.00  0.00           S  
HETATM    5  C3  UNL     1      -1.050  -0.217  -0.345  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.106   0.106   0.691  1.00  0.00           C  
HETATM    7  N2  UNL     1      -2.116   1.532   0.949  1.00  0.00           N  
HETATM    8  C5  UNL     1      -3.447  -0.378   0.268  1.00  0.00           C  
HETATM    9  O1  UNL     1      -4.375   0.465   0.190  1.00  0.00           O  
HETATM   10  O2  UNL     1      -3.727  -1.679  -0.039  1.00  0.00           O  
HETATM   11  H1  UNL     1       4.222   0.285   1.281  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.027  -1.272   0.566  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.917   0.056  -1.292  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.191   1.424  -0.364  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.791  -1.163  -1.215  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.546   0.475  -1.859  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.243   0.373  -1.265  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.061  -1.276  -0.622  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.801  -0.396   1.631  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.352   1.718   1.940  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.157   1.918   0.783  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.443  -2.175  -0.870  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5
CONECT    5    6   17   18
CONECT    6    7    8   19
CONECT    7   20   21
CONECT    8    9    9   10
CONECT   10   22
END
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SMILES for HMDB0033518 (S-(2-Aminoethyl)-L-cysteine)

NCCSCC(N)C(O)=O
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INCHI for HMDB0033518 (S-(2-Aminoethyl)-L-cysteine)

InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-AminoethylcysteineHMDB
4-Thia-L-lysineHMDB
4-ThialysineHMDB
AminoethylcysteineHMDB
gamma-ThialysineHMDB
S-2-Aminoethyl cysteineHMDB
ThialysineHMDB
ThiosineHMDB
2-Amino-3-[(2-aminoethyl)sulfanyl]propanoateGenerator
2-Amino-3-[(2-aminoethyl)sulphanyl]propanoateGenerator
2-Amino-3-[(2-aminoethyl)sulphanyl]propanoic acidGenerator
S-2-Aminoethyl cysteine dihydrochlorideMeSH
gamma-Thia-lysMeSH
S-2-Aminoethyl cysteine hydrochlorideMeSH
S-2-Aminoethyl cysteine monohydrochlorideMeSH
S-beta-Aminoethyl cysteineMeSH
Chemical FormulaC5H12N2O2S
Average Molecular Weight164.226
Monoisotopic Molecular Weight164.061948328
IUPAC Name2-amino-3-[(2-aminoethyl)sulfanyl]propanoic acid
Traditional Name5-(2-aminoethyl)homocysteine
CAS Registry Number2936-69-8
SMILES
NCCSCC(N)C(O)=O
InChI Identifier
InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
InChI KeyGHSJKUNUIHUPDF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCysteine and derivatives
Alternative Parents
Substituents
  • Cysteine or derivatives
  • Alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Thioether
  • Sulfenyl compound
  • Dialkylthioether
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
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 Solubility40.3 g/LALOGPS
logP-3.3ALOGPS
logP-3.8ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)2.52ChemAxon
pKa (Strongest Basic)9.82ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.03 m³·mol⁻¹ChemAxon
Polarizability17.21 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]+135.2131661259
DarkChem[M-H]-129.66931661259
DeepCCS[M+H]+136.14430932474
DeepCCS[M-H]-133.33930932474
DeepCCS[M-2H]-169.90530932474
DeepCCS[M+Na]+144.62630932474
AllCCS[M+H]+135.332859911
AllCCS[M+H-H2O]+131.632859911
AllCCS[M+NH4]+138.732859911
AllCCS[M+Na]+139.732859911
AllCCS[M-H]-135.432859911
AllCCS[M+Na-2H]-137.832859911
AllCCS[M+HCOO]-140.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.88 minutes32390414
Predicted by Siyang on May 30, 20229.0722 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20229.11 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid443.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid450.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid305.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid31.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid183.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid73.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid272.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid217.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)929.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid575.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid37.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid651.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid192.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid267.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate726.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA617.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water403.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-(2-Aminoethyl)-L-cysteineNCCSCC(N)C(O)=O2417.8Standard polar33892256
S-(2-Aminoethyl)-L-cysteineNCCSCC(N)C(O)=O1569.8Standard non polar33892256
S-(2-Aminoethyl)-L-cysteineNCCSCC(N)C(O)=O1828.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
S-(2-Aminoethyl)-L-cysteine,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CSCCN1640.3Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,1TMS,isomer #2C[Si](C)(C)NCCSCC(N)C(=O)O1778.4Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,1TMS,isomer #3C[Si](C)(C)NC(CSCCN)C(=O)O1714.9Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,2TMS,isomer #1C[Si](C)(C)NC(CSCCN)C(=O)O[Si](C)(C)C1736.8Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,2TMS,isomer #1C[Si](C)(C)NC(CSCCN)C(=O)O[Si](C)(C)C1767.9Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,2TMS,isomer #2C[Si](C)(C)NCCSCC(N)C(=O)O[Si](C)(C)C1781.7Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,2TMS,isomer #2C[Si](C)(C)NCCSCC(N)C(=O)O[Si](C)(C)C1803.4Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,2TMS,isomer #3C[Si](C)(C)NCCSCC(N[Si](C)(C)C)C(=O)O1863.9Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,2TMS,isomer #3C[Si](C)(C)NCCSCC(N[Si](C)(C)C)C(=O)O1810.9Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,2TMS,isomer #4C[Si](C)(C)N(CCSCC(N)C(=O)O)[Si](C)(C)C1981.2Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,2TMS,isomer #4C[Si](C)(C)N(CCSCC(N)C(=O)O)[Si](C)(C)C1901.8Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,2TMS,isomer #5C[Si](C)(C)N(C(CSCCN)C(=O)O)[Si](C)(C)C1879.8Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,2TMS,isomer #5C[Si](C)(C)N(C(CSCCN)C(=O)O)[Si](C)(C)C1837.3Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,3TMS,isomer #1C[Si](C)(C)NCCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1870.6Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,3TMS,isomer #1C[Si](C)(C)NCCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1900.5Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CSCCN)N([Si](C)(C)C)[Si](C)(C)C1873.9Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CSCCN)N([Si](C)(C)C)[Si](C)(C)C1903.8Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CSCCN([Si](C)(C)C)[Si](C)(C)C1961.2Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CSCCN([Si](C)(C)C)[Si](C)(C)C1996.2Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,3TMS,isomer #4C[Si](C)(C)NC(CSCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O2044.4Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,3TMS,isomer #4C[Si](C)(C)NC(CSCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1987.5Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,3TMS,isomer #5C[Si](C)(C)NCCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2006.9Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,3TMS,isomer #5C[Si](C)(C)NCCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1962.2Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,4TMS,isomer #1C[Si](C)(C)NC(CSCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2028.6Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,4TMS,isomer #1C[Si](C)(C)NC(CSCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2038.2Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,4TMS,isomer #2C[Si](C)(C)NCCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1998.7Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,4TMS,isomer #2C[Si](C)(C)NCCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2020.0Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,4TMS,isomer #3C[Si](C)(C)N(CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2209.5Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,4TMS,isomer #3C[Si](C)(C)N(CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2134.4Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CSCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2229.8Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CSCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2164.5Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCCN1882.7Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCSCC(N)C(=O)O2020.8Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CSCCN)C(=O)O1949.4Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSCCN)C(=O)O[Si](C)(C)C(C)(C)C2223.1Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSCCN)C(=O)O[Si](C)(C)C(C)(C)C2188.8Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C2259.0Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C2227.8Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O2325.5Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O2217.0Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCSCC(N)C(=O)O)[Si](C)(C)C(C)(C)C2409.0Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCSCC(N)C(=O)O)[Si](C)(C)C(C)(C)C2295.5Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(CSCCN)C(=O)O)[Si](C)(C)C(C)(C)C2329.9Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(CSCCN)C(=O)O)[Si](C)(C)C(C)(C)C2235.6Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2525.2Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2467.3Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CSCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2563.2Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CSCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2494.2Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2633.1Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2576.1Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2699.6Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2555.8Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2672.2Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2526.0Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2890.6Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2761.9Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2874.1Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2743.7Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3026.1Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2828.4Standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3255.8Semi standard non polar33892256
S-(2-Aminoethyl)-L-cysteine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3022.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-(2-Aminoethyl)-L-cysteine GC-MS (Non-derivatized) - 70eV, Positivesplash10-007o-9100000000-f8f6c2ee84a4a254b4652017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-(2-Aminoethyl)-L-cysteine GC-MS (1 TMS) - 70eV, Positivesplash10-00lv-9400000000-3be6e60123efd56d747c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-(2-Aminoethyl)-L-cysteine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-(2-Aminoethyl)-L-cysteine 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-Aminoethyl)-L-cysteine 10V, Positive-QTOFsplash10-014l-7900000000-1106b712954316d62fe42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2-Aminoethyl)-L-cysteine 20V, Positive-QTOFsplash10-004l-9300000000-c2ec537a5aae6720612a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2-Aminoethyl)-L-cysteine 40V, Positive-QTOFsplash10-0006-9000000000-764c0b22ec650ecebcd52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2-Aminoethyl)-L-cysteine 10V, Negative-QTOFsplash10-03fr-6900000000-08c141e31190b7c22f7b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2-Aminoethyl)-L-cysteine 20V, Negative-QTOFsplash10-004l-9200000000-2b18c2f7f3297efd74e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2-Aminoethyl)-L-cysteine 40V, Negative-QTOFsplash10-000f-9000000000-64dce75fc85357ca47be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2-Aminoethyl)-L-cysteine 10V, Positive-QTOFsplash10-052b-1900000000-dab68ceb1b7316e0b86c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2-Aminoethyl)-L-cysteine 20V, Positive-QTOFsplash10-0bvi-9800000000-d3233b4f92dbcaa637ba2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2-Aminoethyl)-L-cysteine 40V, Positive-QTOFsplash10-0a4i-9000000000-f72e7f77a4c73b9207372021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2-Aminoethyl)-L-cysteine 10V, Negative-QTOFsplash10-004i-9000000000-077675f7b66b4f3e6db52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2-Aminoethyl)-L-cysteine 20V, Negative-QTOFsplash10-05i0-9000000000-049a1e95a0df059cf95e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2-Aminoethyl)-L-cysteine 40V, Negative-QTOFsplash10-05i0-9000000000-0201b81095255d8512212021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB011573
KNApSAcK IDNot Available
Chemspider ID18889
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20049
PDB IDNot Available
ChEBI ID497734
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .