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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:25 UTC

Update Date

2021-09-14 15:19:56 UTC

HMDB ID

HMDB0028772

Secondary Accession Numbers

HMDB28772

Metabolite Identification

Common Name

Cysteinyl-Cysteine

Description

Cysteinyl-Cysteine is a dipeptied compoosed of two cysteine residues. 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


  Mrv1652304062013322D          

 13 12  0  0  0  0            999 V2000
    2.4750   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028772

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CS)C(=O)NC(CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O3S2/c7-3(1-12)5(9)8-4(2-13)6(10)11/h3-4,12-13H,1-2,7H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
OABOXRPGTFRBFZ-UHFFFAOYSA-N

> <FORMULA>
C6H12N2O3S2

> <MOLECULAR_WEIGHT>
224.301

> <EXACT_MASS>
224.02893364

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.789107045627592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-sulfanylpropanamido)-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-3.2828995081590544

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.717500690222703

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6072039022900007

> <JCHEM_PKA_STRONGEST_BASIC>
8.070354205144149

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
53.2473

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-sulfanylpropanamido)-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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  N   UNK     0       4.620  -5.335   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.620  -2.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       0.000  -2.667   0.000  0.00  0.00           S+0
HETATM    7  N   UNK     0       1.540  -5.335   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.160  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.930  -6.668   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       8.470  -6.668   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.470  -4.001   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    1    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
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
C-C Dipeptide	HMDB
CC Dipeptide	HMDB
Cys-cys	HMDB
Cysteine cysteine dipeptide	HMDB
Cysteine-cysteine dipeptide	HMDB
Cysteinylcysteine	HMDB, MeSH
L-Cysteinyl-L-cysteine	HMDB
2-[(2-Amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-sulfanylpropanoate	Generator, HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-sulphanylpropanoate	Generator, HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-sulphanylpropanoic acid	Generator, HMDB

Chemical Formula

C₆H₁₂N₂O₃S₂

Average Molecular Weight

224.301

Monoisotopic Molecular Weight

224.02893364

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NC(CS)C(=O)NC(CS)C(O)=O

InChI Identifier

InChI=1S/C6H12N2O3S2/c7-3(1-12)5(9)8-4(2-13)6(10)11/h3-4,12-13H,1-2,7H2,(H,8,9)(H,10,11)

InChI Key

OABOXRPGTFRBFZ-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
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

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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	-3.28	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.07 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-3.3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	8.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	53.25 m³·mol⁻¹	ChemAxon
Polarizability	21.79 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
DarkChem	[M+H]+	147.732	31661259
DarkChem	[M-H]-	146.923	31661259
DeepCCS	[M+H]+	162.586	30932474
DeepCCS	[M-H]-	158.565	30932474
DeepCCS	[M-2H]-	195.849	30932474
DeepCCS	[M+Na]+	171.68	30932474
AllCCS	[M+H]+	147.7	32859911
AllCCS	[M+H-H2O]+	144.4	32859911
AllCCS	[M+NH4]+	150.8	32859911
AllCCS	[M+Na]+	151.7	32859911
AllCCS	[M-H]-	144.6	32859911
AllCCS	[M+Na-2H]-	146.2	32859911
AllCCS	[M+HCOO]-	148.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Cysteine	NC(CS)C(=O)NC(CS)C(O)=O	3236.4	Standard polar	33892256
Cysteinyl-Cysteine	NC(CS)C(=O)NC(CS)C(O)=O	1893.1	Standard non polar	33892256
Cysteinyl-Cysteine	NC(CS)C(=O)NC(CS)C(O)=O	2340.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Cysteine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(N)CS	2101.6	Semi standard non polar	33892256
Cysteinyl-Cysteine,1TMS,isomer #2	C[Si](C)(C)SCC(N)C(=O)NC(CS)C(=O)O	2187.2	Semi standard non polar	33892256
Cysteinyl-Cysteine,1TMS,isomer #3	C[Si](C)(C)SCC(NC(=O)C(N)CS)C(=O)O	2177.8	Semi standard non polar	33892256
Cysteinyl-Cysteine,1TMS,isomer #4	C[Si](C)(C)NC(CS)C(=O)NC(CS)C(=O)O	2146.7	Semi standard non polar	33892256
Cysteinyl-Cysteine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CS)C(CS)C(=O)O	2089.9	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(N)CS	2194.7	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(N)CS	2005.0	Standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #10	C[Si](C)(C)N(C(CS)C(=O)NC(CS)C(=O)O)[Si](C)(C)C	2300.7	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #10	C[Si](C)(C)N(C(CS)C(=O)NC(CS)C(=O)O)[Si](C)(C)C	2089.5	Standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #11	C[Si](C)(C)NC(CS)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2182.1	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #11	C[Si](C)(C)NC(CS)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2006.3	Standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(N)CS[Si](C)(C)C	2232.8	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(N)CS[Si](C)(C)C	2078.1	Standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #3	C[Si](C)(C)NC(CS)C(=O)NC(CS)C(=O)O[Si](C)(C)C	2201.3	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #3	C[Si](C)(C)NC(CS)C(=O)NC(CS)C(=O)O[Si](C)(C)C	2002.1	Standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(N)CS)[Si](C)(C)C	2058.8	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(N)CS)[Si](C)(C)C	1959.7	Standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #5	C[Si](C)(C)SCC(N)C(=O)NC(CS[Si](C)(C)C)C(=O)O	2303.4	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #5	C[Si](C)(C)SCC(N)C(=O)NC(CS[Si](C)(C)C)C(=O)O	2249.9	Standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #6	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CS)C(=O)O	2252.0	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #6	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CS)C(=O)O	2101.9	Standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #7	C[Si](C)(C)SCC(N)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2186.0	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #7	C[Si](C)(C)SCC(N)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2135.8	Standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #8	C[Si](C)(C)NC(CS)C(=O)NC(CS[Si](C)(C)C)C(=O)O	2251.8	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #8	C[Si](C)(C)NC(CS)C(=O)NC(CS[Si](C)(C)C)C(=O)O	2111.7	Standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #9	C[Si](C)(C)SCC(C(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C	2184.1	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TMS,isomer #9	C[Si](C)(C)SCC(C(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C	2032.4	Standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(N)CS[Si](C)(C)C	2297.0	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(N)CS[Si](C)(C)C	2239.8	Standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #10	C[Si](C)(C)SCC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2410.1	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #10	C[Si](C)(C)SCC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2268.8	Standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #11	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2261.4	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #11	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2225.6	Standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #12	C[Si](C)(C)SCC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2426.3	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #12	C[Si](C)(C)SCC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2299.8	Standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #13	C[Si](C)(C)NC(CS)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2292.0	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #13	C[Si](C)(C)NC(CS)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2194.1	Standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(CS)C(=O)O	2302.2	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(CS)C(=O)O	2220.4	Standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #2	C[Si](C)(C)NC(CS)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2251.2	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #2	C[Si](C)(C)NC(CS)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2160.8	Standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C	2175.8	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C	2093.5	Standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #4	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CS)C(=O)O[Si](C)(C)C	2256.3	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #4	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CS)C(=O)O[Si](C)(C)C	2161.6	Standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2197.4	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2203.8	Standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2326.8	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2196.6	Standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #7	C[Si](C)(C)NC(CS)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2177.8	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #7	C[Si](C)(C)NC(CS)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2122.2	Standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #8	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CS[Si](C)(C)C)C(=O)O	2347.3	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #8	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CS[Si](C)(C)C)C(=O)O	2337.7	Standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #9	C[Si](C)(C)SCC(N)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2307.7	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TMS,isomer #9	C[Si](C)(C)SCC(N)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2329.2	Standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2308.7	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2315.2	Standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #10	C[Si](C)(C)SCC(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2419.1	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #10	C[Si](C)(C)SCC(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2400.2	Standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #11	C[Si](C)(C)SCC(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2429.9	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #11	C[Si](C)(C)SCC(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2395.9	Standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2288.3	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2335.8	Standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2397.1	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2366.7	Standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #4	C[Si](C)(C)NC(CS)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2255.7	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #4	C[Si](C)(C)NC(CS)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2254.4	Standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2359.1	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2326.4	Standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #6	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2247.2	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #6	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2298.5	Standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #7	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2324.9	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #7	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2332.3	Standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #8	C[Si](C)(C)SCC(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2488.7	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #8	C[Si](C)(C)SCC(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2468.6	Standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #9	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2343.5	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TMS,isomer #9	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2393.9	Standard non polar	33892256
Cysteinyl-Cysteine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2430.2	Semi standard non polar	33892256
Cysteinyl-Cysteine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2450.3	Standard non polar	33892256
Cysteinyl-Cysteine,5TMS,isomer #2	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2342.9	Semi standard non polar	33892256
Cysteinyl-Cysteine,5TMS,isomer #2	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2405.7	Standard non polar	33892256
Cysteinyl-Cysteine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2409.8	Semi standard non polar	33892256
Cysteinyl-Cysteine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2468.1	Standard non polar	33892256
Cysteinyl-Cysteine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2428.3	Semi standard non polar	33892256
Cysteinyl-Cysteine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2465.2	Standard non polar	33892256
Cysteinyl-Cysteine,5TMS,isomer #5	C[Si](C)(C)SCC(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	2513.2	Semi standard non polar	33892256
Cysteinyl-Cysteine,5TMS,isomer #5	C[Si](C)(C)SCC(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	2530.3	Standard non polar	33892256
Cysteinyl-Cysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[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	2508.6	Semi standard non polar	33892256
Cysteinyl-Cysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[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	2556.7	Standard non polar	33892256
Cysteinyl-Cysteine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS)NC(=O)C(N)CS	2359.2	Semi standard non polar	33892256
Cysteinyl-Cysteine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SCC(N)C(=O)NC(CS)C(=O)O	2442.6	Semi standard non polar	33892256
Cysteinyl-Cysteine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SCC(NC(=O)C(N)CS)C(=O)O	2436.9	Semi standard non polar	33892256
Cysteinyl-Cysteine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CS)C(=O)O	2402.3	Semi standard non polar	33892256
Cysteinyl-Cysteine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CS)C(CS)C(=O)O	2349.4	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(N)CS	2697.4	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(N)CS	2494.5	Standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CS)C(=O)NC(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2770.3	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CS)C(=O)NC(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2533.2	Standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2668.9	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2481.6	Standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C	2731.6	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C	2578.0	Standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	2668.5	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	2467.6	Standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2561.7	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2429.1	Standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SCC(N)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	2825.0	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SCC(N)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	2733.4	Standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CS)C(=O)O	2744.7	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CS)C(=O)O	2581.1	Standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SCC(N)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2715.7	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SCC(N)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2610.2	Standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	2762.1	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	2582.7	Standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SCC(C(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2702.3	Semi standard non polar	33892256
Cysteinyl-Cysteine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SCC(C(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2490.0	Standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C	3042.3	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C	2932.3	Standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)SCC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3107.6	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)SCC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2904.2	Standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2981.7	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2873.6	Standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SCC(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3102.4	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SCC(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2927.7	Standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2995.6	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2837.1	Standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CS)C(=O)O	2976.5	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CS)C(=O)O	2834.6	Standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2976.6	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2836.3	Standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2909.8	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2749.1	Standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	2968.9	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	2835.0	Standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2926.4	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2865.0	Standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CS)NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2988.8	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CS)NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2823.0	Standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2866.1	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2772.9	Standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	3090.7	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	2978.6	Standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SCC(N)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3050.5	Semi standard non polar	33892256
Cysteinyl-Cysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SCC(N)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2959.5	Standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3277.6	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3127.3	Standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)SCC(C(=O)N(C(CS)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	3302.4	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)SCC(C(=O)N(C(CS)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	3173.3	Standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)SCC(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	3299.3	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)SCC(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	3155.0	Standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS[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	3259.2	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS[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	3139.1	Standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3280.2	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3164.6	Standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3188.8	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3069.0	Standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3312.3	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3122.4	Standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3155.8	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3108.2	Standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3170.1	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3111.4	Standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)SCC(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	3420.1	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)SCC(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	3236.7	Standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3288.4	Semi standard non polar	33892256
Cysteinyl-Cysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3156.3	Standard non polar	33892256
Cysteinyl-Cysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)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	3607.7	Semi standard non polar	33892256
Cysteinyl-Cysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)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	3373.1	Standard non polar	33892256
Cysteinyl-Cysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3482.2	Semi standard non polar	33892256
Cysteinyl-Cysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3314.0	Standard non polar	33892256
Cysteinyl-Cysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS[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	3495.6	Semi standard non polar	33892256
Cysteinyl-Cysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS[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	3392.3	Standard non polar	33892256
Cysteinyl-Cysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3490.4	Semi standard non polar	33892256
Cysteinyl-Cysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3389.7	Standard non polar	33892256
Cysteinyl-Cysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SCC(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	3618.0	Semi standard non polar	33892256
Cysteinyl-Cysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SCC(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	3407.2	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-Cysteine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004m-8900000000-8ca33696c04ccd7b8611	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Cysteine GC-MS (1 TMS) - 70eV, Positive	splash10-004i-9830000000-8e8221eb1bd2990e4886	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Cysteine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Cysteine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Cysteine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Cysteine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Cysteine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Cysteine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Cysteine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Cysteine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Cysteine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Cysteine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Cysteine GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	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-Cysteine 10V, Positive-QTOF	splash10-004i-5890000000-59dbc2f2984050aef114	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Cysteine 20V, Positive-QTOF	splash10-004i-9300000000-4a2ff62578198710492a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Cysteine 40V, Positive-QTOF	splash10-0adl-9000000000-5eebcee686848db4126a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Cysteine 10V, Negative-QTOF	splash10-00dr-2980000000-7c77af101922cbbb3bac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Cysteine 20V, Negative-QTOF	splash10-0079-3920000000-239f39feb8b7cabb4a36	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Cysteine 40V, Negative-QTOF	splash10-0089-9300000000-15853ac4bdca2ab88b08	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Cysteine 10V, Positive-QTOF	splash10-004i-2090000000-04bef9a7544d4e8ad96b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Cysteine 20V, Positive-QTOF	splash10-004i-9300000000-7b0fa504fce6439e12f3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Cysteine 40V, Positive-QTOF	splash10-056r-9000000000-1510bfcd49b5ab295b7b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Cysteine 10V, Negative-QTOF	splash10-000i-2940000000-27f97422e3c30a3dfdc1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Cysteine 20V, Negative-QTOF	splash10-00di-9510000000-cf60cf42cec140b8daf8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Cysteine 40V, Negative-QTOF	splash10-05ir-9000000000-344f5530a19a745570b5	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)	2021-09-25	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

FDB111823

KNApSAcK ID

Not Available

Chemspider ID

10776077

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15607039

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

Golimbet VE, Lebedeva IS, Monakhov MV, Korovaitseva GI, Lezheiko TV, Abramova LI, Kaleda VG, Karpov VL: [The Cys allele of the DRD2 (Ser311Cys polymorphism) is associated with schizophrenia and worse sustained attention in patients]. Zh Nevrol Psikhiatr Im S S Korsakova. 2009;109(9):67-70. [PubMed:19770837 ]
Seabra MC, Brown MS, Slaughter CA, Sudhof TC, Goldstein JL: Purification of component A of Rab geranylgeranyl transferase: possible identity with the choroideremia gene product. Cell. 1992 Sep 18;70(6):1049-57. [PubMed:1525821 ]
Giannakouros T, Newman CM, Armstrong J, Magee AI: Processing of the small GTP-binding protein SpYPT1p in Schizosaccharomyces pombe and in mammalian COS cells. Biochem Biophys Res Commun. 1993 May 14;192(3):983-90. [PubMed:8507210 ]
Kawanabe Y, Okamoto Y, Hashimoto N, Masaki T: Molecular mechanisms for activation of voltage-independent Ca2+ channels by endothelin-1/endothelin-A receptors. J Cardiovasc Pharmacol. 2004 Nov;44 Suppl 1:S219-23. [PubMed:15838284 ]
Song X, Geng Z, Li X, Zhao Q, Hu X, Zhang X, Wang Z: Functional and structural evaluation of cysteine residues in the human arsenic (+3 oxidation state) methyltransferase (hAS3MT). Biochimie. 2011 Feb;93(2):369-75. doi: 10.1016/j.biochi.2010.10.010. Epub 2010 Oct 30. [PubMed:20971157 ]
Zimmermann J, Kuhne R, Sylvester M, Freund C: Redox-regulated conformational changes in an SH3 domain. Biochemistry. 2007 Jun 12;46(23):6971-7. Epub 2007 May 19. [PubMed:17511475 ]

Showing metabocard for Cysteinyl-Cysteine (HMDB0028772)

MOL for HMDB0028772 (Cysteinyl-Cysteine)

3D MOL for HMDB0028772 (Cysteinyl-Cysteine)

3D SDF for HMDB0028772 (Cysteinyl-Cysteine)

3D-SDF for HMDB0028772 (Cysteinyl-Cysteine)

PDB for HMDB0028772 (Cysteinyl-Cysteine)

3D PDB for HMDB0028772 (Cysteinyl-Cysteine)

SMILES for HMDB0028772 (Cysteinyl-Cysteine)

INCHI for HMDB0028772 (Cysteinyl-Cysteine)

Structure for HMDB0028772 (Cysteinyl-Cysteine)

3D Structure for HMDB0028772 (Cysteinyl-Cysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra