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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:24 UTC

Update Date

2021-09-14 15:19:29 UTC

HMDB ID

HMDB0028768

Secondary Accession Numbers

HMDB28768

Metabolite Identification

Common Name

Cysteinyl-Alanine

Description

Cysteinyl-Alanine is a dipeptide composed of cysteine and alanine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       8.621   4.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.287   2.667   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       1.953   2.667   0.000  0.00  0.00           S+0
HETATM    9  N   UNK     0       4.620   1.127   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
C-a Dipeptide	HMDB
CA dipeptide	HMDB
Cys-ala	HMDB
Cysteine alanine dipeptide	HMDB
Cysteine-alanine dipeptide	HMDB
Cysteinylalanine	HMDB
L-Cysteinyl-L-alanine	HMDB
2-[(2-Amino-1-hydroxy-3-sulfanylpropylidene)amino]propanoate	HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]propanoate	HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]propanoic acid	HMDB

Chemical Formula

C₆H₁₂N₂O₃S

Average Molecular Weight

192.236

Monoisotopic Molecular Weight

192.05686295

IUPAC Name

2-(2-amino-3-sulfanylpropanamido)propanoic acid

Traditional Name

2-(2-amino-3-sulfanylpropanamido)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(NC(=O)C(N)CS)C(O)=O

InChI Identifier

InChI=1S/C6H12N2O3S/c1-3(6(10)11)8-5(9)4(7)2-12/h3-4,12H,2,7H2,1H3,(H,8,9)(H,10,11)

InChI Key

HAYVTMHUNMMXCV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alanine or derivatives
Alpha-amino acid or derivatives
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Alkylthiol
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary aliphatic amine
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028768)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	-3.33	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.55 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	8.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	45.52 m³·mol⁻¹	ChemAxon
Polarizability	18.75 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
DarkChem	[M+H]+	143.006	31661259
DarkChem	[M-H]-	138.946	31661259
DeepCCS	[M+H]+	137.888	30932474
DeepCCS	[M-H]-	134.061	30932474
DeepCCS	[M-2H]-	171.31	30932474
DeepCCS	[M+Na]+	146.849	30932474
AllCCS	[M+H]+	142.7	32859911
AllCCS	[M+H-H2O]+	139.1	32859911
AllCCS	[M+NH4]+	146.0	32859911
AllCCS	[M+Na]+	146.9	32859911
AllCCS	[M-H]-	139.1	32859911
AllCCS	[M+Na-2H]-	140.8	32859911
AllCCS	[M+HCOO]-	142.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Alanine	CC(NC(=O)C(N)CS)C(O)=O	2764.4	Standard polar	33892256
Cysteinyl-Alanine	CC(NC(=O)C(N)CS)C(O)=O	1633.1	Standard non polar	33892256
Cysteinyl-Alanine	CC(NC(=O)C(N)CS)C(O)=O	1943.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Alanine,1TMS,isomer #1	CC(NC(=O)C(N)CS)C(=O)O[Si](C)(C)C	1770.8	Semi standard non polar	33892256
Cysteinyl-Alanine,1TMS,isomer #2	CC(NC(=O)C(N)CS[Si](C)(C)C)C(=O)O	1894.9	Semi standard non polar	33892256
Cysteinyl-Alanine,1TMS,isomer #3	CC(NC(=O)C(CS)N[Si](C)(C)C)C(=O)O	1817.7	Semi standard non polar	33892256
Cysteinyl-Alanine,1TMS,isomer #4	CC(C(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C	1797.5	Semi standard non polar	33892256
Cysteinyl-Alanine,2TMS,isomer #1	CC(NC(=O)C(N)CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	1937.7	Semi standard non polar	33892256
Cysteinyl-Alanine,2TMS,isomer #1	CC(NC(=O)C(N)CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	1849.4	Standard non polar	33892256
Cysteinyl-Alanine,2TMS,isomer #2	CC(NC(=O)C(CS)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1872.5	Semi standard non polar	33892256
Cysteinyl-Alanine,2TMS,isomer #2	CC(NC(=O)C(CS)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1770.4	Standard non polar	33892256
Cysteinyl-Alanine,2TMS,isomer #3	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C	1785.5	Semi standard non polar	33892256
Cysteinyl-Alanine,2TMS,isomer #3	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C	1690.5	Standard non polar	33892256
Cysteinyl-Alanine,2TMS,isomer #4	CC(NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	1956.0	Semi standard non polar	33892256
Cysteinyl-Alanine,2TMS,isomer #4	CC(NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	1905.5	Standard non polar	33892256
Cysteinyl-Alanine,2TMS,isomer #5	CC(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	1916.7	Semi standard non polar	33892256
Cysteinyl-Alanine,2TMS,isomer #5	CC(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	1895.8	Standard non polar	33892256
Cysteinyl-Alanine,2TMS,isomer #6	CC(C(=O)O)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C	1910.7	Semi standard non polar	33892256
Cysteinyl-Alanine,2TMS,isomer #6	CC(C(=O)O)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C	1756.1	Standard non polar	33892256
Cysteinyl-Alanine,2TMS,isomer #7	CC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1993.6	Semi standard non polar	33892256
Cysteinyl-Alanine,2TMS,isomer #7	CC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1874.5	Standard non polar	33892256
Cysteinyl-Alanine,3TMS,isomer #1	CC(NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1977.9	Semi standard non polar	33892256
Cysteinyl-Alanine,3TMS,isomer #1	CC(NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1956.8	Standard non polar	33892256
Cysteinyl-Alanine,3TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	1939.0	Semi standard non polar	33892256
Cysteinyl-Alanine,3TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	1971.0	Standard non polar	33892256
Cysteinyl-Alanine,3TMS,isomer #3	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C	1909.5	Semi standard non polar	33892256
Cysteinyl-Alanine,3TMS,isomer #3	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C	1874.6	Standard non polar	33892256
Cysteinyl-Alanine,3TMS,isomer #4	CC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2015.2	Semi standard non polar	33892256
Cysteinyl-Alanine,3TMS,isomer #4	CC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1982.6	Standard non polar	33892256
Cysteinyl-Alanine,3TMS,isomer #5	CC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2014.4	Semi standard non polar	33892256
Cysteinyl-Alanine,3TMS,isomer #5	CC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	1991.9	Standard non polar	33892256
Cysteinyl-Alanine,3TMS,isomer #6	CC(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2110.8	Semi standard non polar	33892256
Cysteinyl-Alanine,3TMS,isomer #6	CC(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2063.8	Standard non polar	33892256
Cysteinyl-Alanine,3TMS,isomer #7	CC(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2036.1	Semi standard non polar	33892256
Cysteinyl-Alanine,3TMS,isomer #7	CC(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1984.7	Standard non polar	33892256
Cysteinyl-Alanine,4TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2011.9	Semi standard non polar	33892256
Cysteinyl-Alanine,4TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2052.1	Standard non polar	33892256
Cysteinyl-Alanine,4TMS,isomer #2	CC(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2091.6	Semi standard non polar	33892256
Cysteinyl-Alanine,4TMS,isomer #2	CC(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2116.3	Standard non polar	33892256
Cysteinyl-Alanine,4TMS,isomer #3	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2052.5	Semi standard non polar	33892256
Cysteinyl-Alanine,4TMS,isomer #3	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2089.2	Standard non polar	33892256
Cysteinyl-Alanine,4TMS,isomer #4	CC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2158.4	Semi standard non polar	33892256
Cysteinyl-Alanine,4TMS,isomer #4	CC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2155.7	Standard non polar	33892256
Cysteinyl-Alanine,5TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2187.9	Semi standard non polar	33892256
Cysteinyl-Alanine,5TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2212.4	Standard non polar	33892256
Cysteinyl-Alanine,1TBDMS,isomer #1	CC(NC(=O)C(N)CS)C(=O)O[Si](C)(C)C(C)(C)C	2029.6	Semi standard non polar	33892256
Cysteinyl-Alanine,1TBDMS,isomer #2	CC(NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O	2151.4	Semi standard non polar	33892256
Cysteinyl-Alanine,1TBDMS,isomer #3	CC(NC(=O)C(CS)N[Si](C)(C)C(C)(C)C)C(=O)O	2088.5	Semi standard non polar	33892256
Cysteinyl-Alanine,1TBDMS,isomer #4	CC(C(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2044.7	Semi standard non polar	33892256
Cysteinyl-Alanine,2TBDMS,isomer #1	CC(NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2421.7	Semi standard non polar	33892256
Cysteinyl-Alanine,2TBDMS,isomer #1	CC(NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2339.3	Standard non polar	33892256
Cysteinyl-Alanine,2TBDMS,isomer #2	CC(NC(=O)C(CS)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2348.1	Semi standard non polar	33892256
Cysteinyl-Alanine,2TBDMS,isomer #2	CC(NC(=O)C(CS)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2230.3	Standard non polar	33892256
Cysteinyl-Alanine,2TBDMS,isomer #3	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2265.2	Semi standard non polar	33892256
Cysteinyl-Alanine,2TBDMS,isomer #3	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2160.1	Standard non polar	33892256
Cysteinyl-Alanine,2TBDMS,isomer #4	CC(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2444.6	Semi standard non polar	33892256
Cysteinyl-Alanine,2TBDMS,isomer #4	CC(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2344.6	Standard non polar	33892256
Cysteinyl-Alanine,2TBDMS,isomer #5	CC(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2425.8	Semi standard non polar	33892256
Cysteinyl-Alanine,2TBDMS,isomer #5	CC(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2346.4	Standard non polar	33892256
Cysteinyl-Alanine,2TBDMS,isomer #6	CC(C(=O)O)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2378.7	Semi standard non polar	33892256
Cysteinyl-Alanine,2TBDMS,isomer #6	CC(C(=O)O)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2218.5	Standard non polar	33892256
Cysteinyl-Alanine,2TBDMS,isomer #7	CC(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2475.4	Semi standard non polar	33892256
Cysteinyl-Alanine,2TBDMS,isomer #7	CC(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2311.4	Standard non polar	33892256
Cysteinyl-Alanine,3TBDMS,isomer #1	CC(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2669.3	Semi standard non polar	33892256
Cysteinyl-Alanine,3TBDMS,isomer #1	CC(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2598.3	Standard non polar	33892256
Cysteinyl-Alanine,3TBDMS,isomer #2	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2633.0	Semi standard non polar	33892256
Cysteinyl-Alanine,3TBDMS,isomer #2	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2616.4	Standard non polar	33892256
Cysteinyl-Alanine,3TBDMS,isomer #3	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2578.5	Semi standard non polar	33892256
Cysteinyl-Alanine,3TBDMS,isomer #3	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2526.3	Standard non polar	33892256
Cysteinyl-Alanine,3TBDMS,isomer #4	CC(NC(=O)C(CS)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	2688.5	Semi standard non polar	33892256
Cysteinyl-Alanine,3TBDMS,isomer #4	CC(NC(=O)C(CS)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	2608.8	Standard non polar	33892256
Cysteinyl-Alanine,3TBDMS,isomer #5	CC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2697.0	Semi standard non polar	33892256
Cysteinyl-Alanine,3TBDMS,isomer #5	CC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2612.9	Standard non polar	33892256
Cysteinyl-Alanine,3TBDMS,isomer #6	CC(NC(=O)C(CS[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	2801.2	Semi standard non polar	33892256
Cysteinyl-Alanine,3TBDMS,isomer #6	CC(NC(=O)C(CS[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	2666.2	Standard non polar	33892256
Cysteinyl-Alanine,3TBDMS,isomer #7	CC(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2693.4	Semi standard non polar	33892256
Cysteinyl-Alanine,3TBDMS,isomer #7	CC(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2595.7	Standard non polar	33892256
Cysteinyl-Alanine,4TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2896.6	Semi standard non polar	33892256
Cysteinyl-Alanine,4TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2832.6	Standard non polar	33892256
Cysteinyl-Alanine,4TBDMS,isomer #2	CC(NC(=O)C(CS[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	3027.7	Semi standard non polar	33892256
Cysteinyl-Alanine,4TBDMS,isomer #2	CC(NC(=O)C(CS[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	2879.4	Standard non polar	33892256
Cysteinyl-Alanine,4TBDMS,isomer #3	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2904.8	Semi standard non polar	33892256
Cysteinyl-Alanine,4TBDMS,isomer #3	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2873.6	Standard non polar	33892256
Cysteinyl-Alanine,4TBDMS,isomer #4	CC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3030.0	Semi standard non polar	33892256
Cysteinyl-Alanine,4TBDMS,isomer #4	CC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2900.1	Standard non polar	33892256
Cysteinyl-Alanine,5TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3244.7	Semi standard non polar	33892256
Cysteinyl-Alanine,5TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3102.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Alanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9200000000-5849e0a7bea2d46abf22	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Alanine GC-MS (1 TMS) - 70eV, Positive	splash10-004i-9200000000-dcd6d798656b767d26f2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Alanine 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 - Cysteinyl-Alanine 10V, Positive-QTOF	splash10-004l-4900000000-76ac39a43ec14a65a933	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Alanine 20V, Positive-QTOF	splash10-004l-9100000000-5fdffc6b045361064805	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Alanine 40V, Positive-QTOF	splash10-054o-9000000000-7395cb4d2f05e2452e44	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Alanine 10V, Negative-QTOF	splash10-0006-1900000000-2e35c4f77bb77e6f8002	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Alanine 20V, Negative-QTOF	splash10-059l-6900000000-525e32eb2210f309d87c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Alanine 40V, Negative-QTOF	splash10-00ei-9000000000-1a1b729ee8043b1461d5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Alanine 10V, Positive-QTOF	splash10-004m-7900000000-09d7b0feb6acd660e091	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Alanine 20V, Positive-QTOF	splash10-0a6r-9000000000-125bf89e1e6c6d26a39e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Alanine 40V, Positive-QTOF	splash10-0a4i-9000000000-21caa1004fe2ebff0e11	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Alanine 10V, Negative-QTOF	splash10-000f-3900000000-5cc3f60cfda7fab29ae4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Alanine 20V, Negative-QTOF	splash10-000i-9200000000-28a090d9530f5a0ff239	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Alanine 40V, Negative-QTOF	splash10-0006-9000000000-a57f25cb01efcb5fdb24	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

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

FDB111820

KNApSAcK ID

Not Available

Chemspider ID

15195361

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20574727

PDB ID

Not Available

ChEBI ID

Not Available

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

Giner JL, Rando RR: Novel methyltransferase activity modifying the carboxy terminal bis(geranylgeranyl)-Cys-Ala-Cys structure of small GTP-binding proteins. Biochemistry. 1994 Dec 20;33(50):15116-23. [PubMed:7999771 ]

Showing metabocard for Cysteinyl-Alanine (HMDB0028768)

MOL for HMDB0028768 (Cysteinyl-Alanine)

3D MOL for HMDB0028768 (Cysteinyl-Alanine)

3D SDF for HMDB0028768 (Cysteinyl-Alanine)

3D-SDF for HMDB0028768 (Cysteinyl-Alanine)

PDB for HMDB0028768 (Cysteinyl-Alanine)

3D PDB for HMDB0028768 (Cysteinyl-Alanine)

SMILES for HMDB0028768 (Cysteinyl-Alanine)

INCHI for HMDB0028768 (Cysteinyl-Alanine)

Structure for HMDB0028768 (Cysteinyl-Alanine)

3D Structure for HMDB0028768 (Cysteinyl-Alanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra