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Showing metabocard for Lanthionine (HMDB0240656)

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enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-06-04 20:29:23 UTC
Update Date2022-09-22 18:34:33 UTC
HMDB IDHMDB0240656
Secondary Accession NumbersNone
Metabolite Identification
Common NameLanthionine
DescriptionL-lanthionine belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated. Based on a literature review a significant number of articles have been published on L-lanthionine.
Structure
Data?1591304803
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240656 (Lanthionine)


  Mrv1652306042022272D          

 13 12  0  0  0  0            999 V2000
10000.849210002.0690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.134210002.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.563910002.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.849210001.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.419410002.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.134210003.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.278710002.0690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10002.993310002.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.710910002.0690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.424410002.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.710910001.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10005.140010002.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.424410003.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
Download

3D MOL for HMDB0240656 (Lanthionine)

HMDB0240656
     RDKit          3D
Lanthionine
 25 24  0  0  0  0  0  0  0  0999 V2000
   -2.6726   -1.6431   -0.3195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774   -0.3622    0.3538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2775    0.1885    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -0.9081    1.2158 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -0.1813    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -0.0968   -0.1818 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2166   -1.4479   -0.7011 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012    0.5008   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -0.1766   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    1.7861    0.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650    0.5804   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    0.2036   -1.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989    1.8705    0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -2.1946   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -1.4668   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   -0.5009    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    1.1673    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    0.3290   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -0.7610    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    0.8711    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    0.4818   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -2.1007   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -1.4654   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    2.6183   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    2.7080   -0.4168 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  1
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  6
  7 22  1  0
  7 23  1  0
 10 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0240656 (Lanthionine)


  Mrv1652306042022272D          

 13 12  0  0  0  0            999 V2000
10000.849210002.0690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.134210002.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.563910002.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.849210001.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.419410002.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.134210003.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.278710002.0690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10002.993310002.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.710910002.0690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.424410002.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.710910001.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10005.140010002.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.424410003.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240656

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CSC[C@H](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)/t3-,4-/m0/s1

> <INCHI_KEY>
DWPCPZJAHOETAG-IMJSIDKUSA-N

> <FORMULA>
C6H12N2O4S

> <MOLECULAR_WEIGHT>
208.23

> <EXACT_MASS>
208.051778048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.794967332949895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-4.06

> <JCHEM_LOGP>
-6.03434669968463

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.4341299418536853

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7056819646375265

> <JCHEM_PKA_STRONGEST_BASIC>
9.441859276427017

> <JCHEM_POLAR_SURFACE_AREA>
126.64000000000001

> <JCHEM_REFRACTIVITY>
46.8575

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lanthionine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240656 (Lanthionine)

HMDB0240656
     RDKit          3D
Lanthionine
 25 24  0  0  0  0  0  0  0  0999 V2000
   -2.6726   -1.6431   -0.3195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774   -0.3622    0.3538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2775    0.1885    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -0.9081    1.2158 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -0.1813    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -0.0968   -0.1818 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2166   -1.4479   -0.7011 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012    0.5008   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -0.1766   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    1.7861    0.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650    0.5804   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    0.2036   -1.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989    1.8705    0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -2.1946   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -1.4668   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   -0.5009    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    1.1673    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    0.3290   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -0.7610    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    0.8711    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    0.4818   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -2.1007   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -1.4654   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    2.6183   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    2.7080   -0.4168 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  1
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  6
  7 22  1  0
  7 23  1  0
 10 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0240656 (Lanthionine)

HEADER    PROTEIN                                 04-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-20         0                                  
HETATM    1  C   UNK     0    8668.2528670.529   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.9178671.298   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8669.5868671.298   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8668.2528668.988   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0    8665.5838670.529   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8666.9178672.838   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0    8670.9208670.529   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0    8672.2548671.298   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8673.5948670.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8674.9268671.298   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0    8673.5948668.988   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    8676.2618670.529   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8674.9268672.838   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1                                                            
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   12   13                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0240656 (Lanthionine)

COMPND    HMDB0240656
HETATM    1  N1  UNL     1      -2.673  -1.643  -0.320  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.677  -0.362   0.354  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.277   0.188   0.357  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.121  -0.908   1.216  1.00  0.00           S  
HETATM    5  C3  UNL     1       1.530  -0.181   1.196  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.131  -0.097  -0.182  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.217  -1.448  -0.701  1.00  0.00           N  
HETATM    8  C5  UNL     1       3.501   0.501  -0.033  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.505  -0.177  -0.349  1.00  0.00           O  
HETATM   10  O2  UNL     1       3.693   1.786   0.446  1.00  0.00           O  
HETATM   11  C6  UNL     1      -3.565   0.580  -0.360  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.177   0.204  -1.390  1.00  0.00           O  
HETATM   13  O4  UNL     1      -3.699   1.871   0.132  1.00  0.00           O  
HETATM   14  H1  UNL     1      -1.838  -2.195  -0.001  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.710  -1.467  -1.328  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.056  -0.501   1.403  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.291   1.167   0.853  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.980   0.329  -0.703  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.212  -0.761   1.865  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.469   0.871   1.579  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.499   0.482  -0.863  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.692  -2.101  -0.011  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.738  -1.465  -1.616  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.483   2.618  -0.127  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.607   2.708  -0.417  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 HMDB0240656 (Lanthionine)

N[C@@H](CSC[C@H](N)C(O)=O)C(O)=O
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INCHI for HMDB0240656 (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)/t3-,4-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(R)-S-(2-Amino-2-carboxyethyl)-L-cysteineChEBI
(R,R)-2,6-Diamino-4-thiaheptanedioic acidChEBI
(R,R)-3,3'-Thiobis-(2-aminopropanoic acid)ChEBI
(R,R)-Bis(2-amino-2-carboxyethyl)sulfideChEBI
3,3'-Thiobis-L-alanineChEBI
3,3'-Thiodi-L-alanineChEBI
beta,Beta'-thiodi-L-alanineChEBI
(R,R)-2,6-Diamino-4-thiaheptanedioateGenerator
(R,R)-3,3'-Thiobis-(2-aminopropanoate)Generator
(R,R)-Bis(2-amino-2-carboxyethyl)sulphideGenerator
b,Beta'-thiodi-L-alanineGenerator
Β,beta'-thiodi-L-alanineGenerator
3,3'-ThiodialanineMeSH
Lanthionine, (L)-(R)-isomerMeSH
LanthionineMeSH
L-LanthionineHMDB
S-[(2R)-2-Amino-2-carboxyethyl]-L-cysteineHMDB
Chemical FormulaC6H12N2O4S
Average Molecular Weight208.23
Monoisotopic Molecular Weight208.051778048
IUPAC Name(2R)-2-amino-3-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}propanoic acid
Traditional Namelanthionine
CAS Registry Number922-55-4
SMILES
N[C@@H](CSC[C@H](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)/t3-,4-/m0/s1
InChI KeyDWPCPZJAHOETAG-IMJSIDKUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-cysteine-S-conjugates
Alternative Parents
Substituents
  • L-cysteine-s-conjugate
  • Alpha-amino acid
  • L-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
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
Polarizability19.79 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]+139.15230932474
DeepCCS[M-H]-136.75630932474
DeepCCS[M-2H]-170.98230932474
DeepCCS[M+Na]+145.47230932474
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 Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LanthionineN[C@@H](CSC[C@H](N)C(O)=O)C(O)=O2868.1Standard polar33892256
LanthionineN[C@@H](CSC[C@H](N)C(O)=O)C(O)=O1699.4Standard non polar33892256
LanthionineN[C@@H](CSC[C@H](N)C(O)=O)C(O)=O2228.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Lanthionine,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CSC[C@H](N)C(=O)O2002.6Semi standard non polar33892256
Lanthionine,1TMS,isomer #2C[Si](C)(C)N[C@@H](CSC[C@H](N)C(=O)O)C(=O)O2079.7Semi standard non polar33892256
Lanthionine,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CSC[C@H](N)C(=O)O[Si](C)(C)C1988.4Semi standard non polar33892256
Lanthionine,2TMS,isomer #2C[Si](C)(C)N[C@@H](CSC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C2048.0Semi standard non polar33892256
Lanthionine,2TMS,isomer #3C[Si](C)(C)N[C@@H](CSC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O2052.9Semi standard non polar33892256
Lanthionine,2TMS,isomer #4C[Si](C)(C)N[C@@H](CSC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O2108.8Semi standard non polar33892256
Lanthionine,2TMS,isomer #5C[Si](C)(C)N([C@@H](CSC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C2213.3Semi standard non polar33892256
Lanthionine,3TMS,isomer #1C[Si](C)(C)N[C@@H](CSC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2061.0Semi standard non polar33892256
Lanthionine,3TMS,isomer #1C[Si](C)(C)N[C@@H](CSC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2097.7Standard non polar33892256
Lanthionine,3TMS,isomer #1C[Si](C)(C)N[C@@H](CSC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3072.2Standard polar33892256
Lanthionine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2127.5Semi standard non polar33892256
Lanthionine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2104.1Standard non polar33892256
Lanthionine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2937.3Standard polar33892256
Lanthionine,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CSC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2192.2Semi standard non polar33892256
Lanthionine,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CSC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2127.5Standard non polar33892256
Lanthionine,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CSC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3324.0Standard polar33892256
Lanthionine,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@@H](N)CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2186.2Semi standard non polar33892256
Lanthionine,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@@H](N)CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2173.4Standard non polar33892256
Lanthionine,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@@H](N)CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3145.2Standard polar33892256
Lanthionine,3TMS,isomer #5C[Si](C)(C)N[C@@H](CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2245.3Semi standard non polar33892256
Lanthionine,3TMS,isomer #5C[Si](C)(C)N[C@@H](CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2147.8Standard non polar33892256
Lanthionine,3TMS,isomer #5C[Si](C)(C)N[C@@H](CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3034.8Standard polar33892256
Lanthionine,4TMS,isomer #1C[Si](C)(C)N[C@@H](CSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2131.9Semi standard non polar33892256
Lanthionine,4TMS,isomer #1C[Si](C)(C)N[C@@H](CSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2166.0Standard non polar33892256
Lanthionine,4TMS,isomer #1C[Si](C)(C)N[C@@H](CSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2533.7Standard polar33892256
Lanthionine,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](N)CSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2191.9Semi standard non polar33892256
Lanthionine,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](N)CSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2226.9Standard non polar33892256
Lanthionine,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](N)CSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2938.5Standard polar33892256
Lanthionine,4TMS,isomer #3C[Si](C)(C)N[C@@H](CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2202.8Semi standard non polar33892256
Lanthionine,4TMS,isomer #3C[Si](C)(C)N[C@@H](CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2247.0Standard non polar33892256
Lanthionine,4TMS,isomer #3C[Si](C)(C)N[C@@H](CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2654.6Standard polar33892256
Lanthionine,4TMS,isomer #4C[Si](C)(C)N[C@@H](CSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2227.8Semi standard non polar33892256
Lanthionine,4TMS,isomer #4C[Si](C)(C)N[C@@H](CSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2218.5Standard non polar33892256
Lanthionine,4TMS,isomer #4C[Si](C)(C)N[C@@H](CSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2705.0Standard polar33892256
Lanthionine,4TMS,isomer #5C[Si](C)(C)N([C@@H](CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2374.9Semi standard non polar33892256
Lanthionine,4TMS,isomer #5C[Si](C)(C)N([C@@H](CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2323.3Standard non polar33892256
Lanthionine,4TMS,isomer #5C[Si](C)(C)N([C@@H](CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2772.5Standard polar33892256
Lanthionine,5TMS,isomer #1C[Si](C)(C)N[C@@H](CSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2231.0Semi standard non polar33892256
Lanthionine,5TMS,isomer #1C[Si](C)(C)N[C@@H](CSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2270.6Standard non polar33892256
Lanthionine,5TMS,isomer #1C[Si](C)(C)N[C@@H](CSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2388.7Standard polar33892256
Lanthionine,5TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2377.2Semi standard non polar33892256
Lanthionine,5TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2370.2Standard non polar33892256
Lanthionine,5TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2488.1Standard polar33892256
Lanthionine,6TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2448.8Semi standard non polar33892256
Lanthionine,6TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2385.7Standard non polar33892256
Lanthionine,6TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2311.0Standard polar33892256
Lanthionine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSC[C@H](N)C(=O)O2268.1Semi standard non polar33892256
Lanthionine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@H](N)C(=O)O)C(=O)O2345.9Semi standard non polar33892256
Lanthionine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2454.0Semi standard non polar33892256
Lanthionine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2552.0Semi standard non polar33892256
Lanthionine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2545.2Semi standard non polar33892256
Lanthionine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O2579.7Semi standard non polar33892256
Lanthionine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([C@@H](CSC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2671.4Semi standard non polar33892256
Lanthionine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2738.9Semi standard non polar33892256
Lanthionine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2690.1Standard non polar33892256
Lanthionine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3140.2Standard polar33892256
Lanthionine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2801.1Semi standard non polar33892256
Lanthionine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2656.2Standard non polar33892256
Lanthionine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O3035.6Standard polar33892256
Lanthionine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2895.6Semi standard non polar33892256
Lanthionine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2734.1Standard non polar33892256
Lanthionine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3280.3Standard polar33892256
Lanthionine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2879.2Semi standard non polar33892256
Lanthionine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2747.5Standard non polar33892256
Lanthionine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3168.5Standard polar33892256
Lanthionine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2921.6Semi standard non polar33892256
Lanthionine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2716.3Standard non polar33892256
Lanthionine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3098.7Standard polar33892256
Lanthionine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@H](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)C2998.2Semi standard non polar33892256
Lanthionine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@H](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)C2845.7Standard non polar33892256
Lanthionine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@H](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)C2916.7Standard polar33892256
Lanthionine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3088.7Semi standard non polar33892256
Lanthionine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2941.5Standard non polar33892256
Lanthionine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3107.0Standard polar33892256
Lanthionine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@@H](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)C3135.2Semi standard non polar33892256
Lanthionine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@@H](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)C2914.4Standard non polar33892256
Lanthionine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@@H](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)C2965.6Standard polar33892256
Lanthionine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@@H](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)O3148.8Semi standard non polar33892256
Lanthionine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@@H](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)O2920.5Standard non polar33892256
Lanthionine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@@H](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)O2994.8Standard polar33892256
Lanthionine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([C@@H](CSC[C@@H](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)C3272.9Semi standard non polar33892256
Lanthionine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([C@@H](CSC[C@@H](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)C2994.5Standard non polar33892256
Lanthionine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([C@@H](CSC[C@@H](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)C3018.1Standard polar33892256
Lanthionine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@@H](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)C3331.2Semi standard non polar33892256
Lanthionine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@@H](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)C3084.2Standard non polar33892256
Lanthionine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@@H](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)C2889.8Standard polar33892256
Lanthionine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSC[C@@H](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)C3488.9Semi standard non polar33892256
Lanthionine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSC[C@@H](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)C3163.0Standard non polar33892256
Lanthionine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSC[C@@H](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)C2916.3Standard polar33892256
Lanthionine,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSC[C@@H](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)C3724.7Semi standard non polar33892256
Lanthionine,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSC[C@@H](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)C3335.5Standard non polar33892256
Lanthionine,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSC[C@@H](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)C2908.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Lanthionine 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 - Lanthionine 10V, Negative-QTOFsplash10-00e9-5910000000-d6dba31a3ce2e863cd372021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthionine 20V, Negative-QTOFsplash10-001i-9500000000-e719314b45817c3781782021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthionine 40V, Negative-QTOFsplash10-001i-9100000000-00d307236120c2a37eac2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthionine 10V, Positive-QTOFsplash10-004l-0900000000-3c74cf7eb702d7e244e42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthionine 20V, Positive-QTOFsplash10-00di-4900000000-aa0102b721bc8704c3542021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthionine 40V, Positive-QTOFsplash10-00di-9000000000-29ce92f1b06478fe32c32021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected 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 ID88959
KEGG Compound IDNot Available
BioCyc IDCPD-3736
BiGG IDNot Available
Wikipedia LinkLanthionine
METLIN IDNot Available
PubChem Compound98504
PDB IDNot Available
ChEBI ID21347
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. Mair RD, Sirich TL, Plummer NS, Meyer TW: Characteristics of Colon-Derived Uremic Solutes. Clin J Am Soc Nephrol. 2018 Sep 7;13(9):1398-1404. doi: 10.2215/CJN.03150318. Epub 2018 Aug 7. [PubMed:30087103 ]

Enzymes

Enzyme Details
1. Cystathionine gamma-lyase
General function:
Involved in pyridoxal phosphate binding
Specific function:
Catalyzes the last step in the trans-sulfuration pathway from methionine to cysteine. Has broad substrate specificity. Converts cystathionine to cysteine, ammonia and 2-oxobutanoate. Converts two cysteine molecules to lanthionine and hydrogen sulfide. Can also accept homocysteine as substrate. Specificity depends on the levels of the endogenous substrates. Generates the endogenous signaling molecule hydrogen sulfide (H2S), and so contributes to the regulation of blood pressure. Acts as a cysteine-protein sulfhydrase by mediating sulfhydration of target proteins: sulfhydration consists of converting -SH groups into -SSH on specific cysteine residues of target proteins such as GAPDH, PTPN1 and NF-kappa-B subunit RELA, thereby regulating their function.
Gene Name:
CTH
Uniprot ID:
P32929
Molecular weight:
41259.91
Enzyme Details
2. Thiomorpholine-carboxylate dehydrogenase
General function:
Not Available
Specific function:
Specifically catalyzes the reduction of imine bonds in brain substrates that may include cystathionine ketimine (CysK) and lanthionine ketimine (LK). Binds thyroid hormone which is a strong reversible inhibitor. Presumably involved in the regulation of the free intracellular concentration of triiodothyronine and access to its nuclear receptors.
Gene Name:
CRYM
Uniprot ID:
Q14894
Molecular weight:
29425.425
Enzyme Details
3. Ketimine reductase mu-crystallin
General function:
Not Available
Specific function:
Specifically catalyzes the reduction of imine bonds in brain substrates that may include cystathionine ketimine (CysK) and lanthionine ketimine (LK). Binds thyroid hormone which is a strong reversible inhibitor. Presumably involved in the regulation of the free intracellular concentration of triiodothyronine and access to its nuclear receptors (By similarity). Major component of eye lens in marsupials.
Gene Name:
CRYM
Uniprot ID:
Q28488
Molecular weight:
33930.595