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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:16 UTC

Update Date

2021-09-14 15:30:01 UTC

HMDB ID

HMDB0028728

Secondary Accession Numbers

HMDB28728

Metabolite Identification

Common Name

Asparaginylcysteine

Description

Asparaginylcysteine, also known as N-C dipeptide or asn-cys, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Asparaginylcysteine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make asparaginylcysteine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Asparaginylcysteine.

Structure

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

  Mrv1652304062013252D          

 15 14  0  0  0  0            999 V2000
 2506.6750 2505.2454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2505.9581 2505.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2505.2433 2505.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.5285 2505.6572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2503.8137 2505.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0988 2505.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3840 2505.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0988 2506.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.5285 2506.4826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2505.2433 2504.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2507.3899 2505.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2508.1047 2505.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2507.3899 2506.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2506.6750 2504.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2507.3899 2504.0061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028728

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N3O4S/c8-3(1-5(9)11)6(12)10-4(2-15)7(13)14/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1

> <INCHI_KEY>
TWXZVVXRRRRSLT-IMJSIDKUSA-N

> <FORMULA>
C7H13N3O4S

> <MOLECULAR_WEIGHT>
235.26

> <EXACT_MASS>
235.062677085

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.940565693724473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-2.96

> <JCHEM_LOGP>
-4.7798985198729165

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.049972093768316

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.441200481297454

> <JCHEM_PKA_STRONGEST_BASIC>
7.3458742126431575

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
53.378600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-amino-3-carbamoylpropanamido]-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  C   UNK     0    4679.1274676.458   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4677.7884677.227   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4676.4544676.458   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4675.1204677.227   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4673.7864676.458   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4672.4514677.227   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    4671.1174676.458   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0    4672.4514678.768   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0    4675.1204678.768   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0    4676.4544674.917   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    4680.4614677.227   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    4681.7954676.458   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    4680.4614678.768   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    4679.1274674.917   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0    4680.4614674.145   0.000  0.00  0.00           S+0
CONECT    1    2   11   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4                                                            
CONECT   10    3                                                            
CONECT   11    1   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    1   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0028728
HETATM    1  N1  UNL     1       3.969   1.962  -0.058  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.058   1.133   0.649  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.670   1.502   1.771  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.614  -0.109   0.040  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.594  -0.911   0.780  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.360  -2.104  -0.042  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.281  -0.193   0.806  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.223   0.840   1.515  1.00  0.00           O  
HETATM    9  N3  UNL     1      -0.840  -0.666   0.059  1.00  0.00           N  
HETATM   10  C5  UNL     1      -2.094   0.010   0.076  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.383   0.472  -1.336  1.00  0.00           C  
HETATM   12  S1  UNL     1      -3.938   1.351  -1.497  1.00  0.00           S  
HETATM   13  C7  UNL     1      -3.159  -0.854   0.612  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.884  -2.012   0.973  1.00  0.00           O  
HETATM   15  O4  UNL     1      -4.444  -0.385   0.713  1.00  0.00           O  
HETATM   16  H1  UNL     1       3.993   3.004   0.050  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.661   1.517  -0.728  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.221   0.093  -0.999  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.542  -0.743  -0.103  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.926  -1.229   1.772  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.053  -2.230  -0.784  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.201  -2.944   0.551  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.710  -1.529  -0.504  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.080   0.927   0.728  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.568   1.142  -1.674  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.449  -0.444  -1.967  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.685   2.732  -1.404  1.00  0.00           H  
HETATM   28  H13 UNL     1      -5.131  -0.334  -0.000  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    3    4
CONECT    4    5   18   19
CONECT    5    6    7   20
CONECT    6   21   22
CONECT    7    8    8    9
CONECT    9   10   23
CONECT   10   11   13   24
CONECT   11   12   25   26
CONECT   12   27
CONECT   13   14   14   15
CONECT   15   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2R)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-sulfanylpropanoate	HMDB
(2R)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-sulphanylpropanoate	HMDB
(2R)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-sulphanylpropanoic acid	HMDB
Asn-cys	HMDB
Asparagine cysteine dipeptide	HMDB
Asparagine-cysteine dipeptide	HMDB
Asparaginyl-cysteine	HMDB
L-Asn-L-cys	HMDB
L-Asparaginyl-L-cysteine	HMDB
N-Asparaginylcysteine	HMDB
N-C Dipeptide	HMDB
N-L-Asparaginyl-L-cysteine	HMDB
NC Dipeptide	HMDB

Chemical Formula

C₇H₁₃N₃O₄S

Average Molecular Weight

235.26

Monoisotopic Molecular Weight

235.062677085

IUPAC Name

(2R)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-sulfanylpropanoic acid

Traditional Name

(2R)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-sulfanylpropanoic acid

CAS Registry Number

71190-89-1

SMILES

N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(O)=O

InChI Identifier

InChI=1S/C7H13N3O4S/c8-3(1-5(9)11)6(12)10-4(2-15)7(13)14/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1

InChI Key

TWXZVVXRRRRSLT-IMJSIDKUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Cysteine or derivatives
Alpha-amino acid or derivatives
Amino acid or derivatives
Amino acid
Alkylthiol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary aliphatic amine
Amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Primary amine
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028728)

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	-4.78	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.72 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.8	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	7.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	53.38 m³·mol⁻¹	ChemAxon
Polarizability	21.94 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	154.344	30932474
DeepCCS	[M-H]-	151.949	30932474
DeepCCS	[M-2H]-	184.952	30932474
DeepCCS	[M+Na]+	160.257	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asparaginylcysteine	N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(O)=O	3085.3	Standard polar	33892256
Asparaginylcysteine	N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(O)=O	2076.4	Standard non polar	33892256
Asparaginylcysteine	N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(O)=O	2624.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asparaginylcysteine,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(N)=O	2260.6	Semi standard non polar	33892256
Asparaginylcysteine,1TMS,isomer #2	C[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O	2353.7	Semi standard non polar	33892256
Asparaginylcysteine,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)O	2296.8	Semi standard non polar	33892256
Asparaginylcysteine,1TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CS)C(=O)O	2363.8	Semi standard non polar	33892256
Asparaginylcysteine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CC(N)=O)[C@@H](CS)C(=O)O	2233.3	Semi standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@@H](N)CC(N)=O	2353.3	Semi standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@@H](N)CC(N)=O	2248.7	Standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2306.3	Semi standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2204.4	Standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C[C@H](N)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2443.3	Semi standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C[C@H](N)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2273.0	Standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #12	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2308.7	Semi standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #12	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2277.9	Standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2323.9	Semi standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2189.1	Standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2358.2	Semi standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2246.5	Standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2248.6	Semi standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2166.3	Standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2389.2	Semi standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2340.7	Standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #6	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2424.9	Semi standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #6	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2411.1	Standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #7	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2356.1	Semi standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #7	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2317.9	Standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2391.1	Semi standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2251.1	Standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #9	C[Si](C)(C)N([C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2430.0	Semi standard non polar	33892256
Asparaginylcysteine,2TMS,isomer #9	C[Si](C)(C)N([C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2264.1	Standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2413.0	Semi standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2332.5	Standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #10	C[Si](C)(C)SC[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2515.8	Semi standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #10	C[Si](C)(C)SC[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2474.2	Standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2391.6	Semi standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2404.1	Standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #12	C[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2526.1	Semi standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #12	C[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2499.8	Standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #13	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2389.1	Semi standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #13	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2474.6	Standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2460.5	Semi standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2359.0	Standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #15	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2498.8	Semi standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #15	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2392.0	Standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #16	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2345.2	Semi standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #16	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2367.2	Standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CS)C(=O)O	2430.1	Semi standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CS)C(=O)O	2351.2	Standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CS)C(=O)O	2399.7	Semi standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CS)C(=O)O	2396.7	Standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2422.4	Semi standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2392.2	Standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2351.3	Semi standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2335.8	Standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2386.8	Semi standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2332.3	Standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2444.5	Semi standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2328.1	Standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2301.1	Semi standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2286.0	Standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2422.7	Semi standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2344.7	Standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2288.3	Semi standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2339.7	Standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #9	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2467.1	Semi standard non polar	33892256
Asparaginylcysteine,3TMS,isomer #9	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2494.9	Standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #1	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2463.4	Semi standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #1	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2471.1	Standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2395.0	Semi standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2476.0	Standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2523.9	Semi standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2556.3	Standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #12	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2560.8	Semi standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #12	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2593.7	Standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #13	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2436.3	Semi standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #13	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2534.5	Standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #14	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2541.7	Semi standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #14	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2529.4	Standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #15	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2493.9	Semi standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #15	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2570.0	Standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #16	C[Si](C)(C)N(C(=O)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2598.6	Semi standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #16	C[Si](C)(C)N(C(=O)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2507.8	Standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2428.9	Semi standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2492.9	Standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #18	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2464.2	Semi standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #18	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2507.9	Standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2520.0	Semi standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2473.0	Standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2377.1	Semi standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2415.9	Standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2504.4	Semi standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2483.1	Standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #5	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2389.9	Semi standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #5	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2478.1	Standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2428.9	Semi standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2440.8	Standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #7	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2467.6	Semi standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #7	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2465.2	Standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2302.8	Semi standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2447.5	Standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2464.4	Semi standard non polar	33892256
Asparaginylcysteine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2444.2	Standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2524.1	Semi standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2553.8	Standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2530.5	Semi standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2629.1	Standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #11	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2572.3	Semi standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #11	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2651.9	Standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CS)C(=O)O	2614.3	Semi standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CS)C(=O)O	2647.0	Standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2525.7	Semi standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2592.7	Standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2405.9	Semi standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2545.6	Standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2557.9	Semi standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2554.1	Standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2498.4	Semi standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2586.8	Standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2577.2	Semi standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2585.7	Standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2421.4	Semi standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2567.5	Standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2463.1	Semi standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2582.6	Standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #9	C[Si](C)(C)SC[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2678.9	Semi standard non polar	33892256
Asparaginylcysteine,5TMS,isomer #9	C[Si](C)(C)SC[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2677.1	Standard non polar	33892256
Asparaginylcysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2674.9	Semi standard non polar	33892256
Asparaginylcysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2679.5	Standard non polar	33892256
Asparaginylcysteine,6TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2533.3	Semi standard non polar	33892256
Asparaginylcysteine,6TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2639.9	Standard non polar	33892256
Asparaginylcysteine,6TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](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	2572.2	Semi standard non polar	33892256
Asparaginylcysteine,6TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](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	2662.4	Standard non polar	33892256
Asparaginylcysteine,6TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2649.3	Semi standard non polar	33892256
Asparaginylcysteine,6TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2712.4	Standard non polar	33892256
Asparaginylcysteine,6TMS,isomer #5	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2717.4	Semi standard non polar	33892256
Asparaginylcysteine,6TMS,isomer #5	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2749.9	Standard non polar	33892256
Asparaginylcysteine,7TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2761.1	Semi standard non polar	33892256
Asparaginylcysteine,7TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2763.6	Standard non polar	33892256
Asparaginylcysteine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(N)=O	2489.8	Semi standard non polar	33892256
Asparaginylcysteine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O	2608.8	Semi standard non polar	33892256
Asparaginylcysteine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)O	2546.1	Semi standard non polar	33892256
Asparaginylcysteine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CS)C(=O)O	2629.7	Semi standard non polar	33892256
Asparaginylcysteine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC(N)=O)[C@@H](CS)C(=O)O	2529.4	Semi standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CC(N)=O	2841.5	Semi standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CC(N)=O	2693.4	Standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2804.4	Semi standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2638.8	Standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](N)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2907.2	Semi standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](N)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2668.9	Standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2821.6	Semi standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2674.9	Standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2783.7	Semi standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2622.1	Standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2815.4	Semi standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2642.1	Standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	2771.6	Semi standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	2611.4	Standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2861.3	Semi standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2793.6	Standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2903.2	Semi standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2811.4	Standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	2850.1	Semi standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	2739.3	Standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2871.3	Semi standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2647.5	Standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N([C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2908.8	Semi standard non polar	33892256
Asparaginylcysteine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N([C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2666.4	Standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3088.3	Semi standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2966.9	Standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3213.8	Semi standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3054.6	Standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3124.3	Semi standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2990.7	Standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3194.6	Semi standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3059.7	Standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3118.8	Semi standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3021.2	Standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O	3140.2	Semi standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2942.5	Standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3194.0	Semi standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2938.5	Standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3069.8	Semi standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2914.8	Standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CS)C(=O)O	3130.3	Semi standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CS)C(=O)O	2942.9	Standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CS)C(=O)O	3092.2	Semi standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CS)C(=O)O	2960.6	Standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3094.3	Semi standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2981.0	Standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	3073.2	Semi standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	2954.3	Standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	3050.7	Semi standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2897.3	Standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3146.2	Semi standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2916.0	Standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3017.7	Semi standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2892.1	Standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3086.2	Semi standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2926.3	Standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3002.1	Semi standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2917.7	Standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	3145.9	Semi standard non polar	33892256
Asparaginylcysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	3036.8	Standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3361.3	Semi standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3165.4	Standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3292.6	Semi standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3203.7	Standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	3444.7	Semi standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	3259.4	Standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](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	3492.7	Semi standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](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	3264.5	Standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3346.8	Semi standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3192.2	Standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3456.4	Semi standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3231.4	Standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3410.0	Semi standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3245.7	Standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3476.1	Semi standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3226.1	Standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3349.1	Semi standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3206.2	Standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](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	3393.6	Semi standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](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	3210.3	Standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3455.3	Semi standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3197.6	Standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](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	3325.3	Semi standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](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	3162.5	Standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3399.5	Semi standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3204.7	Standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](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	3314.1	Semi standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](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	3192.1	Standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	3322.4	Semi standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	3171.0	Standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](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	3406.1	Semi standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](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	3167.6	Standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3226.0	Semi standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3156.5	Standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3369.3	Semi standard non polar	33892256
Asparaginylcysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3180.4	Standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3627.6	Semi standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3376.9	Standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3644.3	Semi standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3418.7	Standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](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	3692.6	Semi standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](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	3431.1	Standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CS)C(=O)O	3675.6	Semi standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CS)C(=O)O	3482.8	Standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](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	3694.3	Semi standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](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	3389.4	Standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3531.7	Semi standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3341.5	Standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3694.2	Semi standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3389.9	Standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3613.2	Semi standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3407.0	Standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3691.6	Semi standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3440.7	Standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3521.7	Semi standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3420.1	Standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](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	3573.6	Semi standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](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	3426.6	Standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3776.7	Semi standard non polar	33892256
Asparaginylcysteine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3476.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginylcysteine 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 - Asparaginylcysteine 10V, Positive-QTOF	splash10-014r-2290000000-dd34b43a68567075a0ac	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylcysteine 20V, Positive-QTOF	splash10-00di-9430000000-af5c9f8eadc80cbe8686	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylcysteine 40V, Positive-QTOF	splash10-00dl-9000000000-efe9a5ee2908c6bef48f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylcysteine 10V, Negative-QTOF	splash10-001i-1290000000-2e546a3ad2cd359a2fd4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylcysteine 20V, Negative-QTOF	splash10-000x-8940000000-b32708d82a9b5946bf3e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylcysteine 40V, Negative-QTOF	splash10-0006-9200000000-759268ce22b17839c130	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylcysteine 10V, Positive-QTOF	splash10-00ri-0690000000-8dd62f01fa7aa7930d1c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylcysteine 20V, Positive-QTOF	splash10-00y0-9710000000-98d0fdb6a519e423ca6c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylcysteine 40V, Positive-QTOF	splash10-024i-9300000000-e6fd13e68684087d3ab6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylcysteine 10V, Negative-QTOF	splash10-0udi-0590000000-52793311fa909d577b1c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylcysteine 20V, Negative-QTOF	splash10-001i-9500000000-eec793913ed3b540af72	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylcysteine 40V, Negative-QTOF	splash10-0006-9100000000-d1300181f67eae2ec597	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

FDB111785

KNApSAcK ID

Not Available

Chemspider ID

75252297

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54338059

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

Not Available

Showing metabocard for Asparaginylcysteine (HMDB0028728)

MOL for HMDB0028728 (Asparaginylcysteine)

3D MOL for HMDB0028728 (Asparaginylcysteine)

3D SDF for HMDB0028728 (Asparaginylcysteine)

3D-SDF for HMDB0028728 (Asparaginylcysteine)

PDB for HMDB0028728 (Asparaginylcysteine)

3D PDB for HMDB0028728 (Asparaginylcysteine)

SMILES for HMDB0028728 (Asparaginylcysteine)

INCHI for HMDB0028728 (Asparaginylcysteine)

Structure for HMDB0028728 (Asparaginylcysteine)

3D Structure for HMDB0028728 (Asparaginylcysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra