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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-06-04 20:29:23 UTC

Update Date

2022-09-22 18:34:33 UTC

HMDB ID

HMDB0240656

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lanthionine

Description

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 Lanthionine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  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

$$$$

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(R)-S-(2-Amino-2-carboxyethyl)-L-cysteine	ChEBI
(R,R)-2,6-Diamino-4-thiaheptanedioic acid	ChEBI
(R,R)-3,3'-Thiobis-(2-aminopropanoic acid)	ChEBI
(R,R)-Bis(2-amino-2-carboxyethyl)sulfide	ChEBI
3,3'-Thiobis-L-alanine	ChEBI
3,3'-Thiodi-L-alanine	ChEBI
beta,Beta'-thiodi-L-alanine	ChEBI
(R,R)-2,6-Diamino-4-thiaheptanedioate	Generator
(R,R)-3,3'-Thiobis-(2-aminopropanoate)	Generator
(R,R)-Bis(2-amino-2-carboxyethyl)sulphide	Generator
b,Beta'-thiodi-L-alanine	Generator
Β,beta'-thiodi-L-alanine	Generator
3,3'-Thiodialanine	HMDB
Lanthionine, (L)-(R)-isomer	HMDB
L-Lanthionine	HMDB
S-[(2R)-2-Amino-2-carboxyethyl]-L-cysteine	HMDB
Lanthionine	MeSH

Chemical Formula

C₆H₁₂N₂O₄S

Average Molecular Weight

208.23

Monoisotopic Molecular Weight

208.051778048

IUPAC Name

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

Traditional Name

lanthionine

CAS Registry Number

922-55-4

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 Key

DWPCPZJAHOETAG-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-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 Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic L-alpha-amino acid (CHEBI:21347 )
L-alanine derivative (CHEBI:21347 )
lanthionine (CHEBI:21347 )

Ontology

Physiological effect

Health effect

Digestive system disorder

Hepatobiliary disorder

Hepatic disorder

Liver damage (PMID: 31434538)

Nervous system disorder

Nerve damage (PMID: 31434538)

Urine (PMID: 30087103)

Source

Exogenous

Exogenous (HMDB: HMDB0240656)

Process

Not Available

Role

Biological role

Waste product (PMID: 35448883)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-4.1	ALOGPS
logP	-6	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.71	ChemAxon
pKa (Strongest Basic)	9.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	126.64 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	46.86 m³·mol⁻¹	ChemAxon
Polarizability	19.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	139.152	30932474
DeepCCS	[M-H]-	136.756	30932474
DeepCCS	[M-2H]-	170.982	30932474
DeepCCS	[M+Na]+	145.472	30932474
AllCCS	[M+H]+	143.8	32859911
AllCCS	[M+H-H2O]+	140.4	32859911
AllCCS	[M+NH4]+	147.0	32859911
AllCCS	[M+Na]+	147.9	32859911
AllCCS	[M-H]-	141.4	32859911
AllCCS	[M+Na-2H]-	142.8	32859911
AllCCS	[M+HCOO]-	144.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.08 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3053 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.61 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	565.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	330.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	19.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	192.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	94.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	315.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	222.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1007.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	621.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	41.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	792.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	207.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	321.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	715.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	555.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	508.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lanthionine	N[C@@H](CSC[C@H](N)C(O)=O)C(O)=O	2868.1	Standard polar	33892256
Lanthionine	N[C@@H](CSC[C@H](N)C(O)=O)C(O)=O	1699.4	Standard non polar	33892256
Lanthionine	N[C@@H](CSC[C@H](N)C(O)=O)C(O)=O	2228.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lanthionine,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CSC[C@H](N)C(=O)O	2002.6	Semi standard non polar	33892256
Lanthionine,1TMS,isomer #2	C[Si](C)(C)N[C@@H](CSC[C@H](N)C(=O)O)C(=O)O	2079.7	Semi standard non polar	33892256
Lanthionine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CSC[C@H](N)C(=O)O[Si](C)(C)C	1988.4	Semi standard non polar	33892256
Lanthionine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CSC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C	2048.0	Semi standard non polar	33892256
Lanthionine,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CSC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O	2052.9	Semi standard non polar	33892256
Lanthionine,2TMS,isomer #4	C[Si](C)(C)N[C@@H](CSC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O	2108.8	Semi standard non polar	33892256
Lanthionine,2TMS,isomer #5	C[Si](C)(C)N([C@@H](CSC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C	2213.3	Semi standard non polar	33892256
Lanthionine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CSC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2061.0	Semi standard non polar	33892256
Lanthionine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CSC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2097.7	Standard non polar	33892256
Lanthionine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CSC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3072.2	Standard polar	33892256
Lanthionine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2127.5	Semi standard non polar	33892256
Lanthionine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2104.1	Standard non polar	33892256
Lanthionine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2937.3	Standard polar	33892256
Lanthionine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CSC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2192.2	Semi standard non polar	33892256
Lanthionine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CSC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2127.5	Standard non polar	33892256
Lanthionine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CSC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3324.0	Standard polar	33892256
Lanthionine,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N)CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2186.2	Semi standard non polar	33892256
Lanthionine,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N)CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2173.4	Standard non polar	33892256
Lanthionine,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N)CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3145.2	Standard polar	33892256
Lanthionine,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2245.3	Semi standard non polar	33892256
Lanthionine,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2147.8	Standard non polar	33892256
Lanthionine,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3034.8	Standard polar	33892256
Lanthionine,4TMS,isomer #1	C[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)C	2131.9	Semi standard non polar	33892256
Lanthionine,4TMS,isomer #1	C[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)C	2166.0	Standard non polar	33892256
Lanthionine,4TMS,isomer #1	C[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)C	2533.7	Standard polar	33892256
Lanthionine,4TMS,isomer #2	C[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)C	2191.9	Semi standard non polar	33892256
Lanthionine,4TMS,isomer #2	C[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)C	2226.9	Standard non polar	33892256
Lanthionine,4TMS,isomer #2	C[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)C	2938.5	Standard polar	33892256
Lanthionine,4TMS,isomer #3	C[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)C	2202.8	Semi standard non polar	33892256
Lanthionine,4TMS,isomer #3	C[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)C	2247.0	Standard non polar	33892256
Lanthionine,4TMS,isomer #3	C[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)C	2654.6	Standard polar	33892256
Lanthionine,4TMS,isomer #4	C[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	2227.8	Semi standard non polar	33892256
Lanthionine,4TMS,isomer #4	C[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	2218.5	Standard non polar	33892256
Lanthionine,4TMS,isomer #4	C[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	2705.0	Standard polar	33892256
Lanthionine,4TMS,isomer #5	C[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)C	2374.9	Semi standard non polar	33892256
Lanthionine,4TMS,isomer #5	C[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)C	2323.3	Standard non polar	33892256
Lanthionine,4TMS,isomer #5	C[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)C	2772.5	Standard polar	33892256
Lanthionine,5TMS,isomer #1	C[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)C	2231.0	Semi standard non polar	33892256
Lanthionine,5TMS,isomer #1	C[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)C	2270.6	Standard non polar	33892256
Lanthionine,5TMS,isomer #1	C[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)C	2388.7	Standard polar	33892256
Lanthionine,5TMS,isomer #2	C[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)C	2377.2	Semi standard non polar	33892256
Lanthionine,5TMS,isomer #2	C[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)C	2370.2	Standard non polar	33892256
Lanthionine,5TMS,isomer #2	C[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)C	2488.1	Standard polar	33892256
Lanthionine,6TMS,isomer #1	C[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)C	2448.8	Semi standard non polar	33892256
Lanthionine,6TMS,isomer #1	C[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)C	2385.7	Standard non polar	33892256
Lanthionine,6TMS,isomer #1	C[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)C	2311.0	Standard polar	33892256
Lanthionine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSC[C@H](N)C(=O)O	2268.1	Semi standard non polar	33892256
Lanthionine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@H](N)C(=O)O)C(=O)O	2345.9	Semi standard non polar	33892256
Lanthionine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	2454.0	Semi standard non polar	33892256
Lanthionine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2552.0	Semi standard non polar	33892256
Lanthionine,2TBDMS,isomer #3	CC(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	2545.2	Semi standard non polar	33892256
Lanthionine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2579.7	Semi standard non polar	33892256
Lanthionine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([C@@H](CSC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2671.4	Semi standard non polar	33892256
Lanthionine,3TBDMS,isomer #1	CC(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)C	2738.9	Semi standard non polar	33892256
Lanthionine,3TBDMS,isomer #1	CC(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)C	2690.1	Standard non polar	33892256
Lanthionine,3TBDMS,isomer #1	CC(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)C	3140.2	Standard polar	33892256
Lanthionine,3TBDMS,isomer #2	CC(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	2801.1	Semi standard non polar	33892256
Lanthionine,3TBDMS,isomer #2	CC(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	2656.2	Standard non polar	33892256
Lanthionine,3TBDMS,isomer #2	CC(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	3035.6	Standard polar	33892256
Lanthionine,3TBDMS,isomer #3	CC(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)C	2895.6	Semi standard non polar	33892256
Lanthionine,3TBDMS,isomer #3	CC(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)C	2734.1	Standard non polar	33892256
Lanthionine,3TBDMS,isomer #3	CC(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)C	3280.3	Standard polar	33892256
Lanthionine,3TBDMS,isomer #4	CC(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)C	2879.2	Semi standard non polar	33892256
Lanthionine,3TBDMS,isomer #4	CC(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)C	2747.5	Standard non polar	33892256
Lanthionine,3TBDMS,isomer #4	CC(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)C	3168.5	Standard polar	33892256
Lanthionine,3TBDMS,isomer #5	CC(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	2921.6	Semi standard non polar	33892256
Lanthionine,3TBDMS,isomer #5	CC(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	2716.3	Standard non polar	33892256
Lanthionine,3TBDMS,isomer #5	CC(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	3098.7	Standard polar	33892256
Lanthionine,4TBDMS,isomer #1	CC(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)C	2998.2	Semi standard non polar	33892256
Lanthionine,4TBDMS,isomer #1	CC(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)C	2845.7	Standard non polar	33892256
Lanthionine,4TBDMS,isomer #1	CC(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)C	2916.7	Standard polar	33892256
Lanthionine,4TBDMS,isomer #2	CC(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)C	3088.7	Semi standard non polar	33892256
Lanthionine,4TBDMS,isomer #2	CC(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)C	2941.5	Standard non polar	33892256
Lanthionine,4TBDMS,isomer #2	CC(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)C	3107.0	Standard polar	33892256
Lanthionine,4TBDMS,isomer #3	CC(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)C	3135.2	Semi standard non polar	33892256
Lanthionine,4TBDMS,isomer #3	CC(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)C	2914.4	Standard non polar	33892256
Lanthionine,4TBDMS,isomer #3	CC(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)C	2965.6	Standard polar	33892256
Lanthionine,4TBDMS,isomer #4	CC(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	3148.8	Semi standard non polar	33892256
Lanthionine,4TBDMS,isomer #4	CC(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	2920.5	Standard non polar	33892256
Lanthionine,4TBDMS,isomer #4	CC(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	2994.8	Standard polar	33892256
Lanthionine,4TBDMS,isomer #5	CC(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)C	3272.9	Semi standard non polar	33892256
Lanthionine,4TBDMS,isomer #5	CC(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)C	2994.5	Standard non polar	33892256
Lanthionine,4TBDMS,isomer #5	CC(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)C	3018.1	Standard polar	33892256
Lanthionine,5TBDMS,isomer #1	CC(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)C	3331.2	Semi standard non polar	33892256
Lanthionine,5TBDMS,isomer #1	CC(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)C	3084.2	Standard non polar	33892256
Lanthionine,5TBDMS,isomer #1	CC(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)C	2889.8	Standard polar	33892256
Lanthionine,5TBDMS,isomer #2	CC(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)C	3488.9	Semi standard non polar	33892256
Lanthionine,5TBDMS,isomer #2	CC(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)C	3163.0	Standard non polar	33892256
Lanthionine,5TBDMS,isomer #2	CC(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)C	2916.3	Standard polar	33892256
Lanthionine,6TBDMS,isomer #1	CC(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)C	3724.7	Semi standard non polar	33892256
Lanthionine,6TBDMS,isomer #1	CC(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)C	3335.5	Standard non polar	33892256
Lanthionine,6TBDMS,isomer #1	CC(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)C	2908.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lanthionine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lanthionine 10V, Negative-QTOF	splash10-00e9-5910000000-d6dba31a3ce2e863cd37	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lanthionine 20V, Negative-QTOF	splash10-001i-9500000000-e719314b45817c378178	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lanthionine 40V, Negative-QTOF	splash10-001i-9100000000-00d307236120c2a37eac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lanthionine 10V, Positive-QTOF	splash10-004l-0900000000-3c74cf7eb702d7e244e4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lanthionine 20V, Positive-QTOF	splash10-00di-4900000000-aa0102b721bc8704c354	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lanthionine 40V, Positive-QTOF	splash10-00di-9000000000-29ce92f1b06478fe32c3	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	30087103	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

88959

KEGG Compound ID

Not Available

BioCyc ID

CPD-3736

BiGG ID

Not Available

Wikipedia Link

Lanthionine

METLIN ID

Not Available

PubChem Compound

98504

PDB ID

Not Available

ChEBI ID

21347

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Lanthionine (HMDB0240656)

MOL for HMDB0240656 (Lanthionine)

3D MOL for HMDB0240656 (Lanthionine)

3D SDF for HMDB0240656 (Lanthionine)

3D-SDF for HMDB0240656 (Lanthionine)

PDB for HMDB0240656 (Lanthionine)

3D PDB for HMDB0240656 (Lanthionine)

SMILES for HMDB0240656 (Lanthionine)

INCHI for HMDB0240656 (Lanthionine)

Structure for HMDB0240656 (Lanthionine)

3D Structure for HMDB0240656 (Lanthionine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes