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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:20 UTC

Update Date

2021-09-14 15:29:55 UTC

HMDB ID

HMDB0028750

Secondary Accession Numbers

HMDB28750

Metabolite Identification

Common Name

Aspartyl-Cysteine

Description

Aspartyl-Cysteine is a dipeptide composed of aspartate and cysteine. 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

  Mrv1652304062013292D          

 15 14  0  0  0  0            999 V2000
    3.9379   -4.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -3.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -4.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -4.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -4.8196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -3.4164    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028750

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O5S/c8-3(1-5(10)11)6(12)9-4(2-15)7(13)14/h3-4,15H,1-2,8H2,(H,9,12)(H,10,11)(H,13,14)

> <INCHI_KEY>
FKBFDTRILNZGAI-UHFFFAOYSA-N

> <FORMULA>
C7H12N2O5S

> <MOLECULAR_WEIGHT>
236.246

> <EXACT_MASS>
236.046692194

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.695429252682747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-3-[(1-carboxy-2-sulfanylethyl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-4.253218698803259

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.764407586935215

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.042935842473674

> <JCHEM_PKA_STRONGEST_BASIC>
8.513523754285057

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
51.556400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-3-[(1-carboxy-2-sulfanylethyl)carbamoyl]propanoic 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       7.351  -8.415   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.343  -7.251   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.847  -5.795   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.830  -7.542   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.326  -8.997   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.822  -6.377   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.302  -5.504   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.806  -8.124   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.863  -8.124   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.871  -9.288   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      11.383  -8.997   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       9.367  -6.668   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.359  -5.504   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.879  -6.377   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0028750
HETATM    1  N1  UNL     1       1.862  -0.522   1.608  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.780   0.718   0.921  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.875   0.953  -0.082  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.921  -0.056  -1.159  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.072  -0.978  -1.160  1.00  0.00           O  
HETATM    6  O2  UNL     1       3.857  -0.039  -2.177  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.434   0.880   0.350  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.126   1.894  -0.316  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.535  -0.132   0.558  1.00  0.00           N  
HETATM   10  C5  UNL     1      -1.870  -0.007   0.011  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.155  -1.137  -0.955  1.00  0.00           C  
HETATM   12  S1  UNL     1      -3.826  -0.952  -1.617  1.00  0.00           S  
HETATM   13  C7  UNL     1      -2.883   0.042   1.101  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.552  -0.021   2.324  1.00  0.00           O  
HETATM   15  O5  UNL     1      -4.234   0.161   0.816  1.00  0.00           O  
HETATM   16  H1  UNL     1       2.579  -0.578   2.346  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.680  -1.378   1.088  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.882   1.524   1.695  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.866   1.987  -0.469  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.854   0.864   0.476  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.321   0.773  -2.518  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.318  -1.009   1.117  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.928   0.939  -0.529  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.455  -1.107  -1.810  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.003  -2.124  -0.450  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.751  -1.529  -0.713  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.598   0.834   0.160  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    7   18
CONECT    3    4   19   20
CONECT    4    5    5    6
CONECT    6   21
CONECT    7    8    8    9
CONECT    9   10   22
CONECT   10   11   13   23
CONECT   11   12   24   25
CONECT   12   26
CONECT   13   14   14   15
CONECT   15   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Asp-cys	HMDB
Aspartate cysteine dipeptide	HMDB
Aspartate-cysteine dipeptide	HMDB
Aspartylcysteine	HMDB
D-C Dipeptide	HMDB
DC Dipeptide	HMDB
L-Aspartyl-L-cysteine	HMDB
3-Amino-3-[(1-carboxy-2-sulfanylethyl)-C-hydroxycarbonimidoyl]propanoate	HMDB
3-Amino-3-[(1-carboxy-2-sulphanylethyl)-C-hydroxycarbonimidoyl]propanoate	HMDB
3-Amino-3-[(1-carboxy-2-sulphanylethyl)-C-hydroxycarbonimidoyl]propanoic acid	HMDB

Chemical Formula

C₇H₁₂N₂O₅S

Average Molecular Weight

236.246

Monoisotopic Molecular Weight

236.046692194

IUPAC Name

3-amino-3-[(1-carboxy-2-sulfanylethyl)carbamoyl]propanoic acid

Traditional Name

3-amino-3-[(1-carboxy-2-sulfanylethyl)carbamoyl]propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C7H12N2O5S/c8-3(1-5(10)11)6(12)9-4(2-15)7(13)14/h3-4,15H,1-2,8H2,(H,9,12)(H,10,11)(H,13,14)

InChI Key

FKBFDTRILNZGAI-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
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid or derivatives
N-acyl-amine
Fatty amide
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Alkylthiol
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Organosulfur compound
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: HMDB0028750)

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	-4.06	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.01 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4.3	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	8.51	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	51.56 m³·mol⁻¹	ChemAxon
Polarizability	21.7 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]+	151.86	31661259
DarkChem	[M-H]-	151.784	31661259
DeepCCS	[M+H]+	155.518	30932474
DeepCCS	[M-H]-	152.592	30932474
DeepCCS	[M-2H]-	188.463	30932474
DeepCCS	[M+Na]+	164.0	30932474
AllCCS	[M+H]+	150.4	32859911
AllCCS	[M+H-H2O]+	147.1	32859911
AllCCS	[M+NH4]+	153.4	32859911
AllCCS	[M+Na]+	154.3	32859911
AllCCS	[M-H]-	146.6	32859911
AllCCS	[M+Na-2H]-	147.5	32859911
AllCCS	[M+HCOO]-	148.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Cysteine	NC(CC(O)=O)C(=O)NC(CS)C(O)=O	3221.5	Standard polar	33892256
Aspartyl-Cysteine	NC(CC(O)=O)C(=O)NC(CS)C(O)=O	1821.7	Standard non polar	33892256
Aspartyl-Cysteine	NC(CC(O)=O)C(=O)NC(CS)C(O)=O	2321.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Cysteine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CS)C(=O)O	2182.7	Semi standard non polar	33892256
Aspartyl-Cysteine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(N)CC(=O)O	2160.5	Semi standard non polar	33892256
Aspartyl-Cysteine,1TMS,isomer #3	C[Si](C)(C)SCC(NC(=O)C(N)CC(=O)O)C(=O)O	2254.5	Semi standard non polar	33892256
Aspartyl-Cysteine,1TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CS)C(=O)O	2216.7	Semi standard non polar	33892256
Aspartyl-Cysteine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CS)C(=O)O	2183.1	Semi standard non polar	33892256
Aspartyl-Cysteine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CS)C(=O)O[Si](C)(C)C	2208.9	Semi standard non polar	33892256
Aspartyl-Cysteine,2TMS,isomer #10	C[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CS)C(=O)O)[Si](C)(C)C	2389.4	Semi standard non polar	33892256
Aspartyl-Cysteine,2TMS,isomer #11	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2275.3	Semi standard non polar	33892256
Aspartyl-Cysteine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CS[Si](C)(C)C)C(=O)O	2299.8	Semi standard non polar	33892256
Aspartyl-Cysteine,2TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CS)C(=O)O	2236.1	Semi standard non polar	33892256
Aspartyl-Cysteine,2TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2175.6	Semi standard non polar	33892256
Aspartyl-Cysteine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(N)CC(=O)O	2272.1	Semi standard non polar	33892256
Aspartyl-Cysteine,2TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CS)C(=O)O[Si](C)(C)C	2231.1	Semi standard non polar	33892256
Aspartyl-Cysteine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2184.4	Semi standard non polar	33892256
Aspartyl-Cysteine,2TMS,isomer #8	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CS[Si](C)(C)C)C(=O)O	2332.5	Semi standard non polar	33892256
Aspartyl-Cysteine,2TMS,isomer #9	C[Si](C)(C)SCC(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2311.2	Semi standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2296.9	Semi standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2235.1	Standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2381.2	Semi standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2229.9	Standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #11	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2248.6	Semi standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #11	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2213.3	Standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #12	C[Si](C)(C)SCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2484.8	Semi standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #12	C[Si](C)(C)SCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2396.0	Standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #13	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2360.3	Semi standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #13	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2364.7	Standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CS)C(=O)O	2420.1	Semi standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CS)C(=O)O	2281.2	Standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CS)C(=O)O[Si](C)(C)C	2232.9	Semi standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CS)C(=O)O[Si](C)(C)C	2178.6	Standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2156.4	Semi standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2212.6	Standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CS[Si](C)(C)C)C(=O)O	2331.3	Semi standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CS[Si](C)(C)C)C(=O)O	2306.3	Standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2285.7	Semi standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2327.0	Standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2395.9	Semi standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2246.6	Standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #7	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2247.5	Semi standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #7	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2247.5	Standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #8	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2318.4	Semi standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #8	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2281.8	Standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2277.6	Semi standard non polar	33892256
Aspartyl-Cysteine,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2294.8	Standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2313.5	Semi standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2320.7	Standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2410.7	Semi standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2369.2	Standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #11	C[Si](C)(C)SCC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2500.5	Semi standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #11	C[Si](C)(C)SCC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2492.1	Standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2277.0	Semi standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2344.4	Standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)NC(CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2340.6	Semi standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)NC(CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2323.4	Standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2225.1	Semi standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2318.7	Standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)NC(CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2484.8	Semi standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)NC(CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2437.8	Standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2316.1	Semi standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2402.2	Standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2391.5	Semi standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2405.3	Standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2491.1	Semi standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2420.9	Standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #9	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2326.4	Semi standard non polar	33892256
Aspartyl-Cysteine,4TMS,isomer #9	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2375.4	Standard non polar	33892256
Aspartyl-Cysteine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2425.4	Semi standard non polar	33892256
Aspartyl-Cysteine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2449.9	Standard non polar	33892256
Aspartyl-Cysteine,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2318.5	Semi standard non polar	33892256
Aspartyl-Cysteine,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2417.3	Standard non polar	33892256
Aspartyl-Cysteine,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2407.0	Semi standard non polar	33892256
Aspartyl-Cysteine,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2462.2	Standard non polar	33892256
Aspartyl-Cysteine,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2481.4	Semi standard non polar	33892256
Aspartyl-Cysteine,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2535.8	Standard non polar	33892256
Aspartyl-Cysteine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2492.8	Semi standard non polar	33892256
Aspartyl-Cysteine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2508.8	Standard non polar	33892256
Aspartyl-Cysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2484.3	Semi standard non polar	33892256
Aspartyl-Cysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2549.1	Standard non polar	33892256
Aspartyl-Cysteine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CS)C(=O)O	2447.6	Semi standard non polar	33892256
Aspartyl-Cysteine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS)NC(=O)C(N)CC(=O)O	2430.8	Semi standard non polar	33892256
Aspartyl-Cysteine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SCC(NC(=O)C(N)CC(=O)O)C(=O)O	2503.9	Semi standard non polar	33892256
Aspartyl-Cysteine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CS)C(=O)O	2467.9	Semi standard non polar	33892256
Aspartyl-Cysteine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CS)C(=O)O	2466.3	Semi standard non polar	33892256
Aspartyl-Cysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	2702.8	Semi standard non polar	33892256
Aspartyl-Cysteine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2820.5	Semi standard non polar	33892256
Aspartyl-Cysteine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2754.4	Semi standard non polar	33892256
Aspartyl-Cysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	2790.2	Semi standard non polar	33892256
Aspartyl-Cysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CS)C(=O)O	2723.0	Semi standard non polar	33892256
Aspartyl-Cysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2704.6	Semi standard non polar	33892256
Aspartyl-Cysteine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC(=O)O	2780.5	Semi standard non polar	33892256
Aspartyl-Cysteine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	2711.3	Semi standard non polar	33892256
Aspartyl-Cysteine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2698.4	Semi standard non polar	33892256
Aspartyl-Cysteine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	2794.7	Semi standard non polar	33892256
Aspartyl-Cysteine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SCC(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2794.6	Semi standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2980.1	Semi standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2865.0	Standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CS)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3055.6	Semi standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CS)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2777.4	Standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2942.8	Semi standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2796.4	Standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3144.9	Semi standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2937.3	Standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3049.3	Semi standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2903.7	Standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CS)C(=O)O	3066.3	Semi standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CS)C(=O)O	2842.1	Standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	2915.6	Semi standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	2756.4	Standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2875.0	Semi standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2814.6	Standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	3048.9	Semi standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	2890.2	Standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3011.0	Semi standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2900.8	Standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3073.2	Semi standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2814.2	Standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2948.5	Semi standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2828.6	Standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3038.7	Semi standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2862.7	Standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	3000.8	Semi standard non polar	33892256
Aspartyl-Cysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2894.8	Standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3220.9	Semi standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3046.4	Standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3265.2	Semi standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3078.6	Standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)SCC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3385.5	Semi standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)SCC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3147.2	Standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(N)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	3200.6	Semi standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(N)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	3092.8	Standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(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	3262.9	Semi standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(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	3030.4	Standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3105.5	Semi standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3052.9	Standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3374.9	Semi standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3140.3	Standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3241.3	Semi standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3095.1	Standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(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	3264.4	Semi standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(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	3117.6	Standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3369.5	Semi standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3107.0	Standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)O)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	3246.8	Semi standard non polar	33892256
Aspartyl-Cysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)O)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	3085.9	Standard non polar	33892256
Aspartyl-Cysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CS[Si](C)(C)C(C)(C)C)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	3576.9	Semi standard non polar	33892256
Aspartyl-Cysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CS[Si](C)(C)C(C)(C)C)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	3289.2	Standard non polar	33892256
Aspartyl-Cysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3425.3	Semi standard non polar	33892256
Aspartyl-Cysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3260.9	Standard non polar	33892256
Aspartyl-Cysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CS)C(=O)O[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	3457.9	Semi standard non polar	33892256
Aspartyl-Cysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CS)C(=O)O[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	3332.2	Standard non polar	33892256
Aspartyl-Cysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CS[Si](C)(C)C(C)(C)C)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	3580.1	Semi standard non polar	33892256
Aspartyl-Cysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CS[Si](C)(C)C(C)(C)C)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	3341.0	Standard non polar	33892256
Aspartyl-Cysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3584.0	Semi standard non polar	33892256
Aspartyl-Cysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3331.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Cysteine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-34adf139d3c26f94deb1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Cysteine GC-MS (2 TMS) - 70eV, Positive	splash10-007y-8965000000-2e4ffa94839271335ce8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Cysteine 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 - Aspartyl-Cysteine 10V, Positive-QTOF	splash10-014r-2290000000-66faf748a17641b24ea8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Cysteine 20V, Positive-QTOF	splash10-00dr-9520000000-36fa4d6f0c17beaa1142	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Cysteine 40V, Positive-QTOF	splash10-006x-9000000000-5d016186b6412c3e688c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Cysteine 10V, Negative-QTOF	splash10-000i-1490000000-f8f43021dbad09a26ba2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Cysteine 20V, Negative-QTOF	splash10-05tu-3930000000-18f83c830053ed525c5e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Cysteine 40V, Negative-QTOF	splash10-00ei-9500000000-3c4c2314212113bc86e8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Cysteine 10V, Positive-QTOF	splash10-00ri-1790000000-0708e94b6910fd715636	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Cysteine 20V, Positive-QTOF	splash10-05tr-7900000000-f218667c8600bab99bf8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Cysteine 40V, Positive-QTOF	splash10-00fr-9300000000-425b5256081e60658ef1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Cysteine 10V, Negative-QTOF	splash10-0zgi-0960000000-e79755bad8a8b7902c31	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Cysteine 20V, Negative-QTOF	splash10-001i-9500000000-0f44dfa82ade6cc9aa60	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Cysteine 40V, Negative-QTOF	splash10-066u-9000000000-5579d1c938c47a160450	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB111805

KNApSAcK ID

Not Available

Chemspider ID

16568273

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218191

PDB ID

Not Available

ChEBI ID

174209

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

Not Available

Showing metabocard for Aspartyl-Cysteine (HMDB0028750)

MOL for HMDB0028750 (Aspartyl-Cysteine)

3D MOL for HMDB0028750 (Aspartyl-Cysteine)

3D SDF for HMDB0028750 (Aspartyl-Cysteine)

3D-SDF for HMDB0028750 (Aspartyl-Cysteine)

PDB for HMDB0028750 (Aspartyl-Cysteine)

3D PDB for HMDB0028750 (Aspartyl-Cysteine)

SMILES for HMDB0028750 (Aspartyl-Cysteine)

INCHI for HMDB0028750 (Aspartyl-Cysteine)

Structure for HMDB0028750 (Aspartyl-Cysteine)

3D Structure for HMDB0028750 (Aspartyl-Cysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra