Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:32 UTC

Update Date

2021-09-14 15:19:02 UTC

HMDB ID

HMDB0029058

Secondary Accession Numbers

HMDB29058

Metabolite Identification

Common Name

Threonylcysteine

Description

Threonylcysteine is a dipeptide composed of threonine and cysteine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

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


  Mrv1652304062014142D          

 14 13  0  0  0  0            999 V2000
10051.016510051.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10051.733810051.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10052.448410051.1878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10053.163010051.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10053.877810051.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10053.163010052.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10050.302810051.5998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10049.587210051.1878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10048.873510051.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.587210050.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10050.302810052.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10051.016510050.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10052.448410050.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10053.164710049.9489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  0  0  0
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029058

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4S/c1-3(10)5(8)6(11)9-4(2-14)7(12)13/h3-5,10,14H,2,8H2,1H3,(H,9,11)(H,12,13)/t3-,4+,5+/m1/s1

> <INCHI_KEY>
CUTPSEKWUPZFLV-WISUUJSJSA-N

> <FORMULA>
C7H14N2O4S

> <MOLECULAR_WEIGHT>
222.26

> <EXACT_MASS>
222.067428113

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.27096440070789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-3.96237216531742

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.052405760142928

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5552334079633083

> <JCHEM_PKA_STRONGEST_BASIC>
7.918907346828447

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
51.48350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-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    8761.8978762.217   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8763.2368762.986   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8764.5708762.217   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8765.9048762.986   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8767.2398762.217   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8765.9048764.526   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8760.5658762.986   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8759.2298762.217   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8757.8978762.986   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8759.2298760.677   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    8760.5658764.526   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    8761.8978760.677   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8764.5708760.677   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0    8765.9078759.905   0.000  0.00  0.00           S+0
CONECT    1    2    7   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    1                                                            
CONECT   13    3   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0029058
HETATM    1  C1  UNL     1       2.372   1.096  -1.836  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.149  -0.363  -1.505  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.258  -1.136  -1.836  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.786  -0.482  -0.051  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.474  -1.842   0.334  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.571   0.341   0.220  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.615   1.576  -0.016  1.00  0.00           O  
HETATM    8  N2  UNL     1      -0.614  -0.235   0.731  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.761   0.602   0.976  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.902   0.108   0.090  1.00  0.00           C  
HETATM   11  S1  UNL     1      -2.395   0.223  -1.653  1.00  0.00           S  
HETATM   12  C7  UNL     1      -2.238   0.489   2.376  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.612  -0.288   3.141  1.00  0.00           O  
HETATM   14  O4  UNL     1      -3.317   1.183   2.867  1.00  0.00           O  
HETATM   15  H1  UNL     1       2.735   1.679  -0.962  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.442   1.605  -2.187  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.132   1.210  -2.643  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.308  -0.718  -2.133  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.483  -1.810  -1.148  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.590  -0.124   0.618  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.760  -2.551  -0.345  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.820  -2.036   1.314  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.709  -1.246   0.945  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.546   1.650   0.715  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.794   0.756   0.210  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.135  -0.938   0.325  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.938  -0.896  -2.337  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.531   2.146   2.599  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19
CONECT    4    5    6   20
CONECT    5   21   22
CONECT    6    7    7    8
CONECT    8    9   23
CONECT    9   10   12   24
CONECT   10   11   25   26
CONECT   11   27
CONECT   12   13   13   14
CONECT   14   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-THR-L-Cys	HMDB
L-Threoninyl-L-cysteine	HMDB
L-Threonyl-L-cysteine	HMDB
N-L-Threoninyl-L-cysteine	HMDB
N-L-Threonyl-L-cysteine	HMDB
N-Threoninylcysteine	HMDB
N-Threonylcysteine	HMDB
T-C Dipeptide	HMDB
TC Dipeptide	HMDB
THR-Cys	HMDB
Threonine cysteine dipeptide	HMDB
Threonine-cysteine dipeptide	HMDB
Threoninyl-cysteine	HMDB
Threoninylcysteine	HMDB
Threonyl-cysteine	HMDB
Threonylcysteine	HMDB

Chemical Formula

C₇H₁₄N₂O₄S

Average Molecular Weight

222.26

Monoisotopic Molecular Weight

222.067428113

IUPAC Name

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

Traditional Name

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

CAS Registry Number

186761-52-4

SMILES

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

InChI Identifier

InChI=1S/C7H14N2O4S/c1-3(10)5(8)6(11)9-4(2-14)7(12)13/h3-5,10,14H,2,8H2,1H3,(H,9,11)(H,12,13)/t3-,4+,5+/m1/s1

InChI Key

CUTPSEKWUPZFLV-WISUUJSJSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.96	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.73 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-4	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	7.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	51.48 m³·mol⁻¹	ChemAxon
Polarizability	21.27 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]+	155.464	30932474
DeepCCS	[M-H]-	153.068	30932474
DeepCCS	[M-2H]-	186.161	30932474
DeepCCS	[M+Na]+	161.377	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Threonylcysteine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CS)C(O)=O	3314.8	Standard polar	33892256
Threonylcysteine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CS)C(O)=O	1918.0	Standard non polar	33892256
Threonylcysteine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CS)C(O)=O	2209.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Threonylcysteine,1TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CS)C(=O)O	1996.0	Semi standard non polar	33892256
Threonylcysteine,1TMS,isomer #2	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	1972.8	Semi standard non polar	33892256
Threonylcysteine,1TMS,isomer #3	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2062.4	Semi standard non polar	33892256
Threonylcysteine,1TMS,isomer #4	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O	1993.3	Semi standard non polar	33892256
Threonylcysteine,1TMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	1972.3	Semi standard non polar	33892256
Threonylcysteine,2TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2015.1	Semi standard non polar	33892256
Threonylcysteine,2TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2146.3	Semi standard non polar	33892256
Threonylcysteine,2TMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2018.7	Semi standard non polar	33892256
Threonylcysteine,2TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2091.2	Semi standard non polar	33892256
Threonylcysteine,2TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2046.7	Semi standard non polar	33892256
Threonylcysteine,2TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2003.4	Semi standard non polar	33892256
Threonylcysteine,2TMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2083.4	Semi standard non polar	33892256
Threonylcysteine,2TMS,isomer #6	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2031.2	Semi standard non polar	33892256
Threonylcysteine,2TMS,isomer #7	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1950.7	Semi standard non polar	33892256
Threonylcysteine,2TMS,isomer #8	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2106.5	Semi standard non polar	33892256
Threonylcysteine,2TMS,isomer #9	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2070.5	Semi standard non polar	33892256
Threonylcysteine,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2122.5	Semi standard non polar	33892256
Threonylcysteine,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2101.1	Standard non polar	33892256
Threonylcysteine,3TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2154.1	Semi standard non polar	33892256
Threonylcysteine,3TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2101.5	Standard non polar	33892256
Threonylcysteine,3TMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2014.2	Semi standard non polar	33892256
Threonylcysteine,3TMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2075.6	Standard non polar	33892256
Threonylcysteine,3TMS,isomer #12	C[C@@H](O)[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2253.0	Semi standard non polar	33892256
Threonylcysteine,3TMS,isomer #12	C[C@@H](O)[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2228.8	Standard non polar	33892256
Threonylcysteine,3TMS,isomer #13	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2118.9	Semi standard non polar	33892256
Threonylcysteine,3TMS,isomer #13	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2185.4	Standard non polar	33892256
Threonylcysteine,3TMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2161.2	Semi standard non polar	33892256
Threonylcysteine,3TMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2144.9	Standard non polar	33892256
Threonylcysteine,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2084.7	Semi standard non polar	33892256
Threonylcysteine,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2042.5	Standard non polar	33892256
Threonylcysteine,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2007.7	Semi standard non polar	33892256
Threonylcysteine,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2110.1	Standard non polar	33892256
Threonylcysteine,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2151.1	Semi standard non polar	33892256
Threonylcysteine,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2156.1	Standard non polar	33892256
Threonylcysteine,3TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2113.1	Semi standard non polar	33892256
Threonylcysteine,3TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2198.8	Standard non polar	33892256
Threonylcysteine,3TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2189.6	Semi standard non polar	33892256
Threonylcysteine,3TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2094.0	Standard non polar	33892256
Threonylcysteine,3TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2044.4	Semi standard non polar	33892256
Threonylcysteine,3TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2089.0	Standard non polar	33892256
Threonylcysteine,3TMS,isomer #8	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2143.9	Semi standard non polar	33892256
Threonylcysteine,3TMS,isomer #8	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2118.8	Standard non polar	33892256
Threonylcysteine,3TMS,isomer #9	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2080.1	Semi standard non polar	33892256
Threonylcysteine,3TMS,isomer #9	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2189.1	Standard non polar	33892256
Threonylcysteine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)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	2196.6	Semi standard non polar	33892256
Threonylcysteine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)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	2173.2	Standard non polar	33892256
Threonylcysteine,4TMS,isomer #10	C[C@@H](O)[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	2172.9	Semi standard non polar	33892256
Threonylcysteine,4TMS,isomer #10	C[C@@H](O)[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	2250.9	Standard non polar	33892256
Threonylcysteine,4TMS,isomer #11	C[C@@H](O)[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	2272.6	Semi standard non polar	33892256
Threonylcysteine,4TMS,isomer #11	C[C@@H](O)[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	2338.7	Standard non polar	33892256
Threonylcysteine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)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	2142.3	Semi standard non polar	33892256
Threonylcysteine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)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	2257.1	Standard non polar	33892256
Threonylcysteine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)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	2182.9	Semi standard non polar	33892256
Threonylcysteine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)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	2186.2	Standard non polar	33892256
Threonylcysteine,4TMS,isomer #4	C[C@@H](O[Si](C)(C)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	2063.8	Semi standard non polar	33892256
Threonylcysteine,4TMS,isomer #4	C[C@@H](O[Si](C)(C)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	2178.6	Standard non polar	33892256
Threonylcysteine,4TMS,isomer #5	C[C@@H](O[Si](C)(C)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	2270.8	Semi standard non polar	33892256
Threonylcysteine,4TMS,isomer #5	C[C@@H](O[Si](C)(C)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	2275.6	Standard non polar	33892256
Threonylcysteine,4TMS,isomer #6	C[C@@H](O[Si](C)(C)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	2161.7	Semi standard non polar	33892256
Threonylcysteine,4TMS,isomer #6	C[C@@H](O[Si](C)(C)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	2238.0	Standard non polar	33892256
Threonylcysteine,4TMS,isomer #7	C[C@@H](O[Si](C)(C)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	2213.6	Semi standard non polar	33892256
Threonylcysteine,4TMS,isomer #7	C[C@@H](O[Si](C)(C)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	2254.4	Standard non polar	33892256
Threonylcysteine,4TMS,isomer #8	C[C@@H](O)[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	2248.8	Semi standard non polar	33892256
Threonylcysteine,4TMS,isomer #8	C[C@@H](O)[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	2261.7	Standard non polar	33892256
Threonylcysteine,4TMS,isomer #9	C[C@@H](O)[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	2133.9	Semi standard non polar	33892256
Threonylcysteine,4TMS,isomer #9	C[C@@H](O)[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	2207.2	Standard non polar	33892256
Threonylcysteine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)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	2295.1	Semi standard non polar	33892256
Threonylcysteine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)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	2304.8	Standard non polar	33892256
Threonylcysteine,5TMS,isomer #2	C[C@@H](O[Si](C)(C)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	2191.0	Semi standard non polar	33892256
Threonylcysteine,5TMS,isomer #2	C[C@@H](O[Si](C)(C)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	2275.4	Standard non polar	33892256
Threonylcysteine,5TMS,isomer #3	C[C@@H](O[Si](C)(C)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	2233.1	Semi standard non polar	33892256
Threonylcysteine,5TMS,isomer #3	C[C@@H](O[Si](C)(C)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	2340.2	Standard non polar	33892256
Threonylcysteine,5TMS,isomer #4	C[C@@H](O[Si](C)(C)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	2322.3	Semi standard non polar	33892256
Threonylcysteine,5TMS,isomer #4	C[C@@H](O[Si](C)(C)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	2378.0	Standard non polar	33892256
Threonylcysteine,5TMS,isomer #5	C[C@@H](O)[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	2310.5	Semi standard non polar	33892256
Threonylcysteine,5TMS,isomer #5	C[C@@H](O)[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	2367.8	Standard non polar	33892256
Threonylcysteine,6TMS,isomer #1	C[C@@H](O[Si](C)(C)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	2373.7	Semi standard non polar	33892256
Threonylcysteine,6TMS,isomer #1	C[C@@H](O[Si](C)(C)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	2415.1	Standard non polar	33892256
Threonylcysteine,1TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CS)C(=O)O	2249.0	Semi standard non polar	33892256
Threonylcysteine,1TBDMS,isomer #2	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2233.1	Semi standard non polar	33892256
Threonylcysteine,1TBDMS,isomer #3	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2305.2	Semi standard non polar	33892256
Threonylcysteine,1TBDMS,isomer #4	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2257.2	Semi standard non polar	33892256
Threonylcysteine,1TBDMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2217.8	Semi standard non polar	33892256
Threonylcysteine,2TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2501.0	Semi standard non polar	33892256
Threonylcysteine,2TBDMS,isomer #10	C[C@@H](O)[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	2602.9	Semi standard non polar	33892256
Threonylcysteine,2TBDMS,isomer #11	C[C@@H](O)[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	2500.7	Semi standard non polar	33892256
Threonylcysteine,2TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2564.1	Semi standard non polar	33892256
Threonylcysteine,2TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2509.9	Semi standard non polar	33892256
Threonylcysteine,2TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2476.9	Semi standard non polar	33892256
Threonylcysteine,2TBDMS,isomer #5	C[C@@H](O)[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	2555.7	Semi standard non polar	33892256
Threonylcysteine,2TBDMS,isomer #6	C[C@@H](O)[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	2488.6	Semi standard non polar	33892256
Threonylcysteine,2TBDMS,isomer #7	C[C@@H](O)[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	2445.3	Semi standard non polar	33892256
Threonylcysteine,2TBDMS,isomer #8	C[C@@H](O)[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	2562.2	Semi standard non polar	33892256
Threonylcysteine,2TBDMS,isomer #9	C[C@@H](O)[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	2539.0	Semi standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)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	2813.1	Semi standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)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	2738.8	Standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #10	C[C@@H](O)[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	2841.8	Semi standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #10	C[C@@H](O)[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	2700.6	Standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #11	C[C@@H](O)[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	2715.4	Semi standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #11	C[C@@H](O)[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	2718.6	Standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #12	C[C@@H](O)[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	2936.0	Semi standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #12	C[C@@H](O)[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	2814.2	Standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #13	C[C@@H](O)[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	2821.3	Semi standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #13	C[C@@H](O)[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	2787.3	Standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #14	C[C@@H](O)[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	2831.0	Semi standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #14	C[C@@H](O)[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	2758.4	Standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)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	2730.0	Semi standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)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	2673.4	Standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)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	2699.0	Semi standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)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	2743.2	Standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)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	2816.3	Semi standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)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	2765.7	Standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)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	2821.3	Semi standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)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	2810.5	Standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)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	2870.1	Semi standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)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	2703.1	Standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)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	2756.5	Semi standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)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	2717.9	Standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #8	C[C@@H](O)[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	2820.4	Semi standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #8	C[C@@H](O)[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	2745.7	Standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #9	C[C@@H](O)[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	2780.2	Semi standard non polar	33892256
Threonylcysteine,3TBDMS,isomer #9	C[C@@H](O)[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	2819.5	Standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)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	3056.2	Semi standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)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	2928.8	Standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #10	C[C@@H](O)[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	3044.0	Semi standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #10	C[C@@H](O)[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	3025.1	Standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #11	C[C@@H](O)[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	3157.3	Semi standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #11	C[C@@H](O)[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	3055.3	Standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)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	3039.2	Semi standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)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	3015.1	Standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)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	3089.9	Semi standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)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	2947.1	Standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)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	2935.3	Semi standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)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	2968.0	Standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)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	3204.2	Semi standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)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	2998.9	Standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)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	3069.7	Semi standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)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	2967.1	Standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)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	3102.2	Semi standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)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	3018.3	Standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #8	C[C@@H](O)[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	3176.7	Semi standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #8	C[C@@H](O)[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	3003.7	Standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #9	C[C@@H](O)[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	3035.3	Semi standard non polar	33892256
Threonylcysteine,4TBDMS,isomer #9	C[C@@H](O)[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	2970.1	Standard non polar	33892256
Threonylcysteine,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)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	3413.5	Semi standard non polar	33892256
Threonylcysteine,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)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	3158.8	Standard non polar	33892256
Threonylcysteine,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)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	3263.0	Semi standard non polar	33892256
Threonylcysteine,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)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	3148.1	Standard non polar	33892256
Threonylcysteine,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)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	3325.0	Semi standard non polar	33892256
Threonylcysteine,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)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	3253.3	Standard non polar	33892256
Threonylcysteine,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)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	3417.5	Semi standard non polar	33892256
Threonylcysteine,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)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	3223.7	Standard non polar	33892256
Threonylcysteine,5TBDMS,isomer #5	C[C@@H](O)[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)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3369.4	Semi standard non polar	33892256
Threonylcysteine,5TBDMS,isomer #5	C[C@@H](O)[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)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3244.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylcysteine 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 - Threonylcysteine 10V, Positive-QTOF	splash10-00di-5590000000-1f61e7969154e0f29845	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylcysteine 20V, Positive-QTOF	splash10-0ab9-9700000000-7d94bee4cb9f5db96948	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylcysteine 40V, Positive-QTOF	splash10-05di-9200000000-a7ffee9f3f303dca21e2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylcysteine 10V, Negative-QTOF	splash10-0079-2950000000-6d37f69c81e523481f70	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylcysteine 20V, Negative-QTOF	splash10-0089-9100000000-9f09b2e93ddd1a97eab9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylcysteine 40V, Negative-QTOF	splash10-001l-9000000000-b4a0dcd519b68e38f6b5	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB112064

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

88082028

PDB ID

Not Available

ChEBI ID

157891

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

Hiruma-Shimizu K, Hosoguchi K, Liu Y, Fujitani N, Ohta T, Hinou H, Matsushita T, Shimizu H, Feizi T, Nishimura S: Chemical synthesis, folding, and structural insights into O-fucosylated epidermal growth factor-like repeat 12 of mouse Notch-1 receptor. J Am Chem Soc. 2010 Oct 27;132(42):14857-65. doi: 10.1021/ja105216u. [PubMed:20883017 ]

Showing metabocard for Threonylcysteine (HMDB0029058)

MOL for HMDB0029058 (Threonylcysteine)

3D MOL for HMDB0029058 (Threonylcysteine)

3D SDF for HMDB0029058 (Threonylcysteine)

3D-SDF for HMDB0029058 (Threonylcysteine)

PDB for HMDB0029058 (Threonylcysteine)

3D PDB for HMDB0029058 (Threonylcysteine)

SMILES for HMDB0029058 (Threonylcysteine)

INCHI for HMDB0029058 (Threonylcysteine)

Structure for HMDB0029058 (Threonylcysteine)

3D Structure for HMDB0029058 (Threonylcysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra