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Showing metabocard for Lanthionine ketimine (HMDB0004823)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-24 14:03:25 UTC
Update Date2023-02-21 17:17:04 UTC
HMDB IDHMDB0004823
Secondary Accession Numbers
  • HMDB04823
Metabolite Identification
Common NameLanthionine ketimine
DescriptionLanthionine ketimine belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Lanthionine ketimine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make lanthionine ketimine a potential biomarker for the consumption of these foods. Lanthionine ketimine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Lanthionine ketimine.
Structure
Data?1676999824
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004823 (Lanthionine ketimine)


  Mrv0541 02231219592D          

 12 12  0  0  0  0            999 V2000
   24.5246  -19.2761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.6680  -20.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3811  -20.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9536  -21.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0956  -21.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5246  -20.9261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2390  -20.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2390  -19.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8101  -19.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9536  -20.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0956  -20.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8101  -20.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0004823 (Lanthionine ketimine)

HMDB0004823
     RDKit          3D
Lanthionine ketimine
 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.7811    1.3446   -2.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    0.9532   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172    1.0056   -0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    0.4508   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    0.3779   -0.6456 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -0.1300    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -0.0955   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962   -0.5240    0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    0.3706   -1.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403   -1.5987    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -1.7090    1.2007 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524   -0.0046    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688    1.7968   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    0.4602    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855    0.7478   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430   -2.2474   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132   -1.8224    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521    0.6115    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    0.0128    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
  3 13  1  0
  6 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  1  0
 12 18  1  0
 12 19  1  0
M  END
Download

3D SDF for HMDB0004823 (Lanthionine ketimine)


  Mrv0541 02231219592D          

 12 12  0  0  0  0            999 V2000
   24.5246  -19.2761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.6680  -20.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3811  -20.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9536  -21.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0956  -21.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5246  -20.9261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2390  -20.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2390  -19.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8101  -19.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9536  -20.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0956  -20.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8101  -20.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004823

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CSCC(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
XIVVIYYWXOMYOD-UHFFFAOYSA-N

> <FORMULA>
C6H7NO4S

> <MOLECULAR_WEIGHT>
189.189

> <EXACT_MASS>
189.009578407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.742746598674444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
0.17451539200000016

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8368476036818007

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.098254316933509

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6936156915636578

> <JCHEM_POLAR_SURFACE_AREA>
86.96

> <JCHEM_REFRACTIVITY>
41.48780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lanthionine ketimine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0004823 (Lanthionine ketimine)

HMDB0004823
     RDKit          3D
Lanthionine ketimine
 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.7811    1.3446   -2.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    0.9532   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172    1.0056   -0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    0.4508   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    0.3779   -0.6456 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -0.1300    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -0.0955   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962   -0.5240    0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    0.3706   -1.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403   -1.5987    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -1.7090    1.2007 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524   -0.0046    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688    1.7968   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    0.4602    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855    0.7478   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430   -2.2474   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132   -1.8224    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521    0.6115    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    0.0128    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
  3 13  1  0
  6 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  1  0
 12 18  1  0
 12 19  1  0
M  END
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PDB for HMDB0004823 (Lanthionine ketimine)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      45.779 -35.982   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      49.780 -38.292   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      41.778 -38.292   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      48.447 -40.602   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      43.112 -40.602   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      45.779 -39.062   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      47.113 -38.292   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.113 -36.752   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      44.446 -36.752   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      48.447 -39.062   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.112 -39.062   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.446 -38.292   0.000  0.00  0.00           C+0
CONECT    1    8    9                                                       
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6    7   12                                                       
CONECT    7    6    8   10                                                  
CONECT    8    1    7                                                       
CONECT    9    1   12                                                       
CONECT   10    2    4    7                                                  
CONECT   11    3    5   12                                                  
CONECT   12    6    9   11                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0004823 (Lanthionine ketimine)

COMPND    HMDB0004823
HETATM    1  O1  UNL     1      -1.781   1.345  -2.377  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.105   0.953  -1.240  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.417   1.006  -0.860  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.098   0.451  -0.341  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.156   0.378  -0.646  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.106  -0.130   0.290  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.492  -0.096  -0.230  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.396  -0.524   0.528  1.00  0.00           O  
HETATM    9  O4  UNL     1       2.856   0.371  -1.478  1.00  0.00           O  
HETATM   10  C5  UNL     1       0.840  -1.599   0.653  1.00  0.00           C  
HETATM   11  S1  UNL     1      -0.900  -1.709   1.201  1.00  0.00           S  
HETATM   12  C6  UNL     1      -1.552  -0.005   1.011  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.769   1.797  -0.332  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.127   0.460   1.251  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.785   0.748  -1.627  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.043  -2.247  -0.212  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.513  -1.822   1.505  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.052   0.612   1.795  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.642   0.013   1.108  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5    5   12
CONECT    5    6
CONECT    6    7   10   14
CONECT    7    8    8    9
CONECT    9   15
CONECT   10   11   16   17
CONECT   11   12
CONECT   12   18   19
END
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SMILES for HMDB0004823 (Lanthionine ketimine)

OC(=O)C1CSCC(=N1)C(O)=O
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INCHI for HMDB0004823 (Lanthionine ketimine)

InChI=1S/C6H7NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3,6-Dihydro-2H-1,4-thiazine-3,5-dicarboxylateHMDB
Lanthionine ketimineMeSH
Chemical FormulaC6H7NO4S
Average Molecular Weight189.189
Monoisotopic Molecular Weight189.009578407
IUPAC Name3,6-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid
Traditional Namelanthionine ketimine
CAS Registry Number83923-11-9
SMILES
OC(=O)C1CSCC(=N1)C(O)=O
InChI Identifier
InChI=1S/C6H7NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)
InChI KeyXIVVIYYWXOMYOD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Ketimine
  • Carboxylic acid
  • Thioether
  • Azacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Imine
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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 Solubility6.46 g/LALOGPS
logP-0.29ALOGPS
logP0.17ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.1ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.96 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.49 m³·mol⁻¹ChemAxon
Polarizability16.74 ųChemAxon
Number of Rings1ChemAxon
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]+140.72531661259
DarkChem[M-H]-133.89631661259
DeepCCS[M+H]+136.07430932474
DeepCCS[M-H]-132.24430932474
DeepCCS[M-2H]-169.74330932474
DeepCCS[M+Na]+145.22730932474
AllCCS[M+H]+138.732859911
AllCCS[M+H-H2O]+134.632859911
AllCCS[M+NH4]+142.432859911
AllCCS[M+Na]+143.532859911
AllCCS[M-H]-135.132859911
AllCCS[M+Na-2H]-136.232859911
AllCCS[M+HCOO]-137.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Lanthionine ketimineOC(=O)C1CSCC(=N1)C(O)=O2884.6Standard polar33892256
Lanthionine ketimineOC(=O)C1CSCC(=N1)C(O)=O1506.9Standard non polar33892256
Lanthionine ketimineOC(=O)C1CSCC(=N1)C(O)=O1785.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Lanthionine ketimine,1TMS,isomer #1C[Si](C)(C)OC(=O)C1CSCC(C(=O)O)=N11836.7Semi standard non polar33892256
Lanthionine ketimine,1TMS,isomer #2C[Si](C)(C)OC(=O)C1=NC(C(=O)O)CSC11844.6Semi standard non polar33892256
Lanthionine ketimine,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=NC(C(=O)O[Si](C)(C)C)CSC11885.4Semi standard non polar33892256
Lanthionine ketimine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CSCC(C(=O)O)=N12080.8Semi standard non polar33892256
Lanthionine ketimine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=NC(C(=O)O)CSC12078.1Semi standard non polar33892256
Lanthionine ketimine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=NC(C(=O)O[Si](C)(C)C(C)(C)C)CSC12286.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Lanthionine ketimine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9500000000-309e1867d9ad6c4c2a132017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lanthionine ketimine GC-MS (2 TMS) - 70eV, Positivesplash10-01b9-9161000000-d8ad5bdcce13115f55422017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lanthionine ketimine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lanthionine ketimine 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 ketimine 10V, Positive-QTOFsplash10-0006-0900000000-5f1adeab0d59ee7b7bec2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthionine ketimine 20V, Positive-QTOFsplash10-0006-0900000000-4df44c76ec174857f0402016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthionine ketimine 40V, Positive-QTOFsplash10-006x-6900000000-f8d2d44e0ed5f65874982016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthionine ketimine 10V, Negative-QTOFsplash10-000i-0900000000-64c808af23378863affd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthionine ketimine 20V, Negative-QTOFsplash10-000i-5900000000-9e5b517823e0f4b6aa382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthionine ketimine 40V, Negative-QTOFsplash10-0zfr-8900000000-fc2f6a20e60563afee812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthionine ketimine 10V, Positive-QTOFsplash10-0006-0900000000-b826da11214451de77642021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthionine ketimine 20V, Positive-QTOFsplash10-0006-1900000000-306d71c7fd5fa967955b2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthionine ketimine 40V, Positive-QTOFsplash10-0c03-9000000000-fb202312621d19ddce702021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthionine ketimine 10V, Negative-QTOFsplash10-000i-1900000000-e2330d7ba32c7b65a9912021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthionine ketimine 20V, Negative-QTOFsplash10-00kr-4900000000-15070ec72d16fee1ba732021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthionine ketimine 40V, Negative-QTOFsplash10-00dl-9000000000-1703a915eadd87796deb2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Brain
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
UrineDetected and Quantified0.0502 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023431
KNApSAcK IDNot Available
Chemspider ID118424
KEGG Compound IDNot Available
BioCyc IDCPD-16728
BiGG IDNot Available
Wikipedia LinkLanthionine_ketimine
METLIN ID7085
PubChem Compound134340
PDB IDNot Available
ChEBI ID89479
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. Pecci L, Antonucci A, Nardini M, Cavallini D: Detection of cystathionine and lanthionine ketimines in human urine. Biochem Int. 1988 Nov;17(5):877-83. [PubMed:3254164 ]
  2. Cavallini D, Ricci G, Dupre S, Pecci L, Costa M, Matarese RM, Pensa B, Antonucci A, Solinas SP, Fontana M: Sulfur-containing cyclic ketimines and imino acids. A novel family of endogenous products in the search for a role. Eur J Biochem. 1991 Dec 5;202(2):217-23. [PubMed:1761027 ]