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Showing metabocard for DL-Lanthionine (HMDB0251521)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:53:02 UTC
Update Date2022-09-22 17:44:23 UTC
HMDB IDHMDB0251521
Secondary Accession NumbersNone
Metabolite Identification
Common NameDL-Lanthionine
Descriptionlanthionine 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. lanthionine is a very strong basic compound (based on its pKa). An alanine derivative in which two alanine residues are linked on their beta-carbons by a thioether linkage. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dl-lanthionine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically DL-Lanthionine 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 HMDB0251521 (DL-Lanthionine)


  Mrv1533004241501042D          

 13 12  0  0  0  0            999 V2000
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
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3D MOL for HMDB0251521 (DL-Lanthionine)

HMDB0251521
     RDKit          3D
DL-Lanthionine
 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.2606   -1.5121   -0.4050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129   -0.6678    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -0.4315   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    0.5830    0.8375 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    0.0333    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073    0.3577   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    1.7832   -0.7571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -0.1231   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062    0.7282   -0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -1.4438   -0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054    0.6701    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213    1.5939    1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750    0.8464    0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -2.3619   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805   -1.0123   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -1.1544    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -1.3896   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615    0.1511   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    0.6158    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -1.0541    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014   -0.1267   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    2.3676    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    2.0704   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   -2.1411    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275    1.6178   -0.4663 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
  2 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 13 25  1  0
M  END
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3D SDF for HMDB0251521 (DL-Lanthionine)


  Mrv1533004241501042D          

 13 12  0  0  0  0            999 V2000
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251521

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CSCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)

> <INCHI_KEY>
DWPCPZJAHOETAG-UHFFFAOYSA-N

> <FORMULA>
C6H12N2O4S

> <MOLECULAR_WEIGHT>
208.23

> <EXACT_MASS>
208.051778048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.216876003074624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-4.06

> <JCHEM_LOGP>
-6.0343466996846296

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.4341299418536844

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7056819646375256

> <JCHEM_PKA_STRONGEST_BASIC>
9.441859276427016

> <JCHEM_POLAR_SURFACE_AREA>
126.64

> <JCHEM_REFRACTIVITY>
46.85750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(2-amino-2-carboxyethyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0251521 (DL-Lanthionine)

HMDB0251521
     RDKit          3D
DL-Lanthionine
 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.2606   -1.5121   -0.4050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129   -0.6678    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -0.4315   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    0.5830    0.8375 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    0.0333    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073    0.3577   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    1.7832   -0.7571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -0.1231   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062    0.7282   -0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -1.4438   -0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054    0.6701    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213    1.5939    1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750    0.8464    0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -2.3619   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805   -1.0123   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -1.1544    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -1.3896   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615    0.1511   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    0.6158    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -1.0541    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014   -0.1267   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    2.3676    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    2.0704   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   -2.1411    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275    1.6178   -0.4663 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
  2 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 13 25  1  0
M  END
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PDB for HMDB0251521 (DL-Lanthionine)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  N   UNK     0      13.598   6.311   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      10.931   4.771   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.264   6.311   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.596   4.771   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.930   2.461   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0251521 (DL-Lanthionine)

COMPND    HMDB0251521
HETATM    1  N1  UNL     1      -3.261  -1.512  -0.405  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.413  -0.668   0.413  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.055  -0.432  -0.247  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.028   0.583   0.837  1.00  0.00           S  
HETATM    5  C3  UNL     1       1.694   0.033   0.854  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.307   0.358  -0.506  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.264   1.783  -0.757  1.00  0.00           N  
HETATM    8  C5  UNL     1       3.702  -0.123  -0.616  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.606   0.728  -0.807  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.077  -1.444  -0.522  1.00  0.00           O  
HETATM   11  C6  UNL     1      -3.105   0.670   0.581  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.521   1.594   1.147  1.00  0.00           O  
HETATM   13  O4  UNL     1      -4.375   0.846   0.108  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.729  -2.362  -0.695  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.580  -1.012  -1.259  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.267  -1.154   1.376  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.564  -1.390  -0.467  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.262   0.151  -1.175  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.255   0.616   1.612  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.781  -1.054   1.070  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.701  -0.127  -1.298  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.323   2.368   0.112  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.482   2.070  -1.398  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.595  -2.141   0.025  1.00  0.00           H  
HETATM   25  H12 UNL     1      -4.628   1.618  -0.466  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3   11   16
CONECT    3    4   17   18
CONECT    4    5
CONECT    5    6   19   20
CONECT    6    7    8   21
CONECT    7   22   23
CONECT    8    9    9   10
CONECT   10   24
CONECT   11   12   12   13
CONECT   13   25
END
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SMILES for HMDB0251521 (DL-Lanthionine)

NC(CSCC(N)C(O)=O)C(O)=O
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INCHI for HMDB0251521 (DL-Lanthionine)

InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3,3'-ThiodialanineMeSH
Lanthionine, (D)-(R)-isomerMeSH
Lanthionine, (L)-(R)-isomerMeSH
LanthionineMeSH
Chemical FormulaC6H12N2O4S
Average Molecular Weight208.23
Monoisotopic Molecular Weight208.051778048
IUPAC Name2-amino-3-[(2-amino-2-carboxyethyl)sulfanyl]propanoic acid
Traditional Name2-amino-3-[(2-amino-2-carboxyethyl)sulfanyl]propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CSCC(N)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
InChI KeyDWPCPZJAHOETAG-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
  • Dicarboxylic acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Thioether
  • Sulfenyl compound
  • Dialkylthioether
  • Amine
  • Organic nitrogen compound
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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-4.1ALOGPS
logP-6ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)1.71ChemAxon
pKa (Strongest Basic)9.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area126.64 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.86 m³·mol⁻¹ChemAxon
Polarizability20.22 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]+139.46530932474
DeepCCS[M-H]-135.55730932474
DeepCCS[M-2H]-173.07630932474
DeepCCS[M+Na]+148.67730932474
AllCCS[M+H]+143.832859911
AllCCS[M+H-H2O]+140.432859911
AllCCS[M+NH4]+147.032859911
AllCCS[M+Na]+147.932859911
AllCCS[M-H]-141.432859911
AllCCS[M+Na-2H]-142.832859911
AllCCS[M+HCOO]-144.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.3053 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20229.61 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid565.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid330.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid19.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid192.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid94.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid315.6 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 Acid222.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1007.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid621.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid41.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid792.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid207.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid321.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate715.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA555.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water508.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DL-LanthionineNC(CSCC(N)C(O)=O)C(O)=O2870.3Standard polar33892256
DL-LanthionineNC(CSCC(N)C(O)=O)C(O)=O1700.4Standard non polar33892256
DL-LanthionineNC(CSCC(N)C(O)=O)C(O)=O2264.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
DL-Lanthionine,3TMS,isomer #1C[Si](C)(C)NC(CSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2066.3Semi standard non polar33892256
DL-Lanthionine,3TMS,isomer #1C[Si](C)(C)NC(CSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2099.9Standard non polar33892256
DL-Lanthionine,3TMS,isomer #1C[Si](C)(C)NC(CSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2979.5Standard polar33892256
DL-Lanthionine,3TMS,isomer #2C[Si](C)(C)NC(CSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2133.2Semi standard non polar33892256
DL-Lanthionine,3TMS,isomer #2C[Si](C)(C)NC(CSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2096.8Standard non polar33892256
DL-Lanthionine,3TMS,isomer #2C[Si](C)(C)NC(CSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2864.5Standard polar33892256
DL-Lanthionine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2218.9Semi standard non polar33892256
DL-Lanthionine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2125.5Standard non polar33892256
DL-Lanthionine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3245.9Standard polar33892256
DL-Lanthionine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(N)CSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2236.1Semi standard non polar33892256
DL-Lanthionine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(N)CSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2172.2Standard non polar33892256
DL-Lanthionine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(N)CSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3091.6Standard polar33892256
DL-Lanthionine,3TMS,isomer #5C[Si](C)(C)NC(CSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2287.1Semi standard non polar33892256
DL-Lanthionine,3TMS,isomer #5C[Si](C)(C)NC(CSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2160.8Standard non polar33892256
DL-Lanthionine,3TMS,isomer #5C[Si](C)(C)NC(CSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2998.9Standard polar33892256
DL-Lanthionine,4TMS,isomer #1C[Si](C)(C)NC(CSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2130.7Semi standard non polar33892256
DL-Lanthionine,4TMS,isomer #1C[Si](C)(C)NC(CSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2160.2Standard non polar33892256
DL-Lanthionine,4TMS,isomer #1C[Si](C)(C)NC(CSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2476.3Standard polar33892256
DL-Lanthionine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2210.6Semi standard non polar33892256
DL-Lanthionine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2228.9Standard non polar33892256
DL-Lanthionine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2868.1Standard polar33892256
DL-Lanthionine,4TMS,isomer #3C[Si](C)(C)NC(CSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2256.3Semi standard non polar33892256
DL-Lanthionine,4TMS,isomer #3C[Si](C)(C)NC(CSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2247.3Standard non polar33892256
DL-Lanthionine,4TMS,isomer #3C[Si](C)(C)NC(CSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2636.4Standard polar33892256
DL-Lanthionine,4TMS,isomer #4C[Si](C)(C)NC(CSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2257.4Semi standard non polar33892256
DL-Lanthionine,4TMS,isomer #4C[Si](C)(C)NC(CSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2218.5Standard non polar33892256
DL-Lanthionine,4TMS,isomer #4C[Si](C)(C)NC(CSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2677.7Standard polar33892256
DL-Lanthionine,4TMS,isomer #5C[Si](C)(C)N(C(CSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2467.7Semi standard non polar33892256
DL-Lanthionine,4TMS,isomer #5C[Si](C)(C)N(C(CSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2331.5Standard non polar33892256
DL-Lanthionine,4TMS,isomer #5C[Si](C)(C)N(C(CSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2775.2Standard polar33892256
DL-Lanthionine,5TMS,isomer #1C[Si](C)(C)NC(CSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2257.1Semi standard non polar33892256
DL-Lanthionine,5TMS,isomer #1C[Si](C)(C)NC(CSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2267.6Standard non polar33892256
DL-Lanthionine,5TMS,isomer #1C[Si](C)(C)NC(CSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2374.9Standard polar33892256
DL-Lanthionine,5TMS,isomer #2C[Si](C)(C)OC(=O)C(CSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2428.0Semi standard non polar33892256
DL-Lanthionine,5TMS,isomer #2C[Si](C)(C)OC(=O)C(CSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2368.4Standard non polar33892256
DL-Lanthionine,5TMS,isomer #2C[Si](C)(C)OC(=O)C(CSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2515.4Standard polar33892256
DL-Lanthionine,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2458.5Semi standard non polar33892256
DL-Lanthionine,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2388.6Standard non polar33892256
DL-Lanthionine,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2315.8Standard polar33892256
DL-Lanthionine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2727.9Semi standard non polar33892256
DL-Lanthionine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2690.2Standard non polar33892256
DL-Lanthionine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3080.1Standard polar33892256
DL-Lanthionine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2792.9Semi standard non polar33892256
DL-Lanthionine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2659.5Standard non polar33892256
DL-Lanthionine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O3003.2Standard polar33892256
DL-Lanthionine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2916.1Semi standard non polar33892256
DL-Lanthionine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2738.9Standard non polar33892256
DL-Lanthionine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3230.0Standard polar33892256
DL-Lanthionine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2899.5Semi standard non polar33892256
DL-Lanthionine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2735.0Standard non polar33892256
DL-Lanthionine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3134.0Standard polar33892256
DL-Lanthionine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2933.4Semi standard non polar33892256
DL-Lanthionine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2711.3Standard non polar33892256
DL-Lanthionine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3094.0Standard polar33892256
DL-Lanthionine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2981.2Semi standard non polar33892256
DL-Lanthionine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2857.1Standard non polar33892256
DL-Lanthionine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2882.1Standard polar33892256
DL-Lanthionine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3094.1Semi standard non polar33892256
DL-Lanthionine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2948.4Standard non polar33892256
DL-Lanthionine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3066.6Standard polar33892256
DL-Lanthionine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3133.2Semi standard non polar33892256
DL-Lanthionine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2914.7Standard non polar33892256
DL-Lanthionine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2951.3Standard polar33892256
DL-Lanthionine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3153.5Semi standard non polar33892256
DL-Lanthionine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2924.7Standard non polar33892256
DL-Lanthionine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2980.5Standard polar33892256
DL-Lanthionine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(CSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3278.1Semi standard non polar33892256
DL-Lanthionine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(CSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2971.2Standard non polar33892256
DL-Lanthionine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(CSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3027.5Standard polar33892256
DL-Lanthionine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3313.5Semi standard non polar33892256
DL-Lanthionine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3105.0Standard non polar33892256
DL-Lanthionine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2874.2Standard polar33892256
DL-Lanthionine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CSCC(C(=O)O)N([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)C3489.5Semi standard non polar33892256
DL-Lanthionine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CSCC(C(=O)O)N([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)C3170.6Standard non polar33892256
DL-Lanthionine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CSCC(C(=O)O)N([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)C2914.4Standard polar33892256
DL-Lanthionine,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([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)C3704.5Semi standard non polar33892256
DL-Lanthionine,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([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)C3362.8Standard non polar33892256
DL-Lanthionine,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([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)C2904.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - DL-Lanthionine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0076-9400000000-01bc3b6bdf39ffcc41162021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Lanthionine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Lanthionine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Lanthionine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Lanthionine GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Lanthionine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Lanthionine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Lanthionine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Lanthionine GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Lanthionine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Lanthionine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Lanthionine GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Lanthionine GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Lanthionine GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Lanthionine GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Lanthionine GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Lanthionine 10V, Positive-QTOFsplash10-004l-0900000000-3c74cf7eb702d7e244e42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Lanthionine 20V, Positive-QTOFsplash10-00di-4900000000-aa0102b721bc8704c3542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Lanthionine 40V, Positive-QTOFsplash10-00di-9000000000-29ce92f1b06478fe32c32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Lanthionine 10V, Negative-QTOFsplash10-00e9-5910000000-d6dba31a3ce2e863cd372021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Lanthionine 20V, Negative-QTOFsplash10-001i-9500000000-e719314b45817c3781782021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Lanthionine 40V, Negative-QTOFsplash10-001i-9100000000-00d307236120c2a37eac2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLanthionine
METLIN IDNot Available
PubChem Compound102950
PDB IDNot Available
ChEBI ID25013
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 ]