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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:28 UTC

Update Date

2021-09-14 15:19:58 UTC

HMDB ID

HMDB0028784

Secondary Accession Numbers

HMDB28784

Metabolite Identification

Common Name

Cysteinyl-Serine

Description

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

Structure

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

  Mrv1652304032018432D          

 13 12  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  4  0  0  0
  8  5  2  0  0  0  0
  9  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028784

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O4S/c7-3(2-13)5(10)8-4(1-9)6(11)12/h3-4,9,13H,1-2,7H2,(H,8,10)(H,11,12)

> <INCHI_KEY>
YXQDRIRSAHTJKM-UHFFFAOYSA-N

> <FORMULA>
C6H12N2O4S

> <MOLECULAR_WEIGHT>
208.235

> <EXACT_MASS>
208.051777572

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.614635656964644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-2.88

> <JCHEM_LOGP>
-3.854481729158362

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.042730186186392

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.09991568395009

> <JCHEM_PKA_STRONGEST_BASIC>
9.10573643364389

> <JCHEM_POLAR_SURFACE_AREA>
116.14

> <JCHEM_REFRACTIVITY>
47.586400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.770  -4.001   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       4.620   2.667   0.000  0.00  0.00           S+0
CONECT    1    4    9                                                       
CONECT    2    3   13                                                       
CONECT    3    2    5    7                                                  
CONECT    4    1    6    8                                                  
CONECT    5    3    8   10                                                  
CONECT    6    4   11   12                                                  
CONECT    7    3                                                            
CONECT    8    4    5                                                       
CONECT    9    1                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    6                                                            
CONECT   13    2                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
C-S Dipeptide	HMDB
CS Dipeptide	HMDB
Cys-ser	HMDB
Cysteine serine dipeptide	HMDB
Cysteine-serine dipeptide	HMDB
Cysteinylserine	HMDB
L-Cysteinyl-L-serine	HMDB
2-[(2-Amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-hydroxypropanoate	HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-hydroxypropanoate	HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-hydroxypropanoic acid	HMDB

Chemical Formula

C₆H₁₂N₂O₄S

Average Molecular Weight

208.235

Monoisotopic Molecular Weight

208.051777572

IUPAC Name

2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-hydroxypropanoic acid

Traditional Name

2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H12N2O4S/c7-3(2-13)5(10)8-4(1-9)6(11)12/h3-4,9,13H,1-2,7H2,(H,8,10)(H,11,12)

InChI Key

YXQDRIRSAHTJKM-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028784)

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)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	-4.38	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.88 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-3.9	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.1	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	116.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	47.59 m³·mol⁻¹	ChemAxon
Polarizability	19.61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	144.469	31661259
DarkChem	[M-H]-	143.927	31661259
DeepCCS	[M+H]+	151.031	30932474
DeepCCS	[M-H]-	147.006	30932474
DeepCCS	[M-2H]-	184.429	30932474
DeepCCS	[M+Na]+	160.112	30932474
AllCCS	[M+H]+	144.9	32859911
AllCCS	[M+H-H2O]+	141.5	32859911
AllCCS	[M+NH4]+	148.2	32859911
AllCCS	[M+Na]+	149.1	32859911
AllCCS	[M-H]-	140.2	32859911
AllCCS	[M+Na-2H]-	141.6	32859911
AllCCS	[M+HCOO]-	143.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Serine	NC(CS)C(O)=NC(CO)C(O)=O	3078.2	Standard polar	33892256
Cysteinyl-Serine	NC(CS)C(O)=NC(CO)C(O)=O	1936.5	Standard non polar	33892256
Cysteinyl-Serine	NC(CS)C(O)=NC(CO)C(O)=O	2256.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Serine,1TMS,isomer #1	C[Si](C)(C)OC(=NC(CO)C(=O)O)C(N)CS	1996.0	Semi standard non polar	33892256
Cysteinyl-Serine,1TMS,isomer #2	C[Si](C)(C)OCC(N=C(O)C(N)CS)C(=O)O	2064.3	Semi standard non polar	33892256
Cysteinyl-Serine,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(CO)N=C(O)C(N)CS	2033.4	Semi standard non polar	33892256
Cysteinyl-Serine,1TMS,isomer #4	C[Si](C)(C)SCC(N)C(O)=NC(CO)C(=O)O	2155.7	Semi standard non polar	33892256
Cysteinyl-Serine,1TMS,isomer #5	C[Si](C)(C)NC(CS)C(O)=NC(CO)C(=O)O	2137.2	Semi standard non polar	33892256
Cysteinyl-Serine,2TMS,isomer #1	C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(N)CS)C(=O)O	1989.4	Semi standard non polar	33892256
Cysteinyl-Serine,2TMS,isomer #10	C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CO)C(=O)O	2208.3	Semi standard non polar	33892256
Cysteinyl-Serine,2TMS,isomer #11	C[Si](C)(C)N(C(CS)C(O)=NC(CO)C(=O)O)[Si](C)(C)C	2273.9	Semi standard non polar	33892256
Cysteinyl-Serine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C)C(N)CS	1934.5	Semi standard non polar	33892256
Cysteinyl-Serine,2TMS,isomer #3	C[Si](C)(C)OC(=NC(CO)C(=O)O)C(N)CS[Si](C)(C)C	2113.9	Semi standard non polar	33892256
Cysteinyl-Serine,2TMS,isomer #4	C[Si](C)(C)NC(CS)C(=NC(CO)C(=O)O)O[Si](C)(C)C	2062.5	Semi standard non polar	33892256
Cysteinyl-Serine,2TMS,isomer #5	C[Si](C)(C)OCC(N=C(O)C(N)CS)C(=O)O[Si](C)(C)C	2060.7	Semi standard non polar	33892256
Cysteinyl-Serine,2TMS,isomer #6	C[Si](C)(C)OCC(N=C(O)C(N)CS[Si](C)(C)C)C(=O)O	2177.3	Semi standard non polar	33892256
Cysteinyl-Serine,2TMS,isomer #7	C[Si](C)(C)NC(CS)C(O)=NC(CO[Si](C)(C)C)C(=O)O	2178.5	Semi standard non polar	33892256
Cysteinyl-Serine,2TMS,isomer #8	C[Si](C)(C)OC(=O)C(CO)N=C(O)C(N)CS[Si](C)(C)C	2128.7	Semi standard non polar	33892256
Cysteinyl-Serine,2TMS,isomer #9	C[Si](C)(C)NC(CS)C(O)=NC(CO)C(=O)O[Si](C)(C)C	2137.4	Semi standard non polar	33892256
Cysteinyl-Serine,3TMS,isomer #1	C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(N)CS)C(=O)O[Si](C)(C)C	1942.3	Semi standard non polar	33892256
Cysteinyl-Serine,3TMS,isomer #10	C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CO[Si](C)(C)C)C(=O)O	2228.9	Semi standard non polar	33892256
Cysteinyl-Serine,3TMS,isomer #11	C[Si](C)(C)OCC(N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2301.8	Semi standard non polar	33892256
Cysteinyl-Serine,3TMS,isomer #12	C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CO)C(=O)O[Si](C)(C)C	2183.0	Semi standard non polar	33892256
Cysteinyl-Serine,3TMS,isomer #13	C[Si](C)(C)OC(=O)C(CO)N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2276.0	Semi standard non polar	33892256
Cysteinyl-Serine,3TMS,isomer #14	C[Si](C)(C)SCC(C(O)=NC(CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2359.8	Semi standard non polar	33892256
Cysteinyl-Serine,3TMS,isomer #2	C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C)C(=O)O	2120.6	Semi standard non polar	33892256
Cysteinyl-Serine,3TMS,isomer #3	C[Si](C)(C)NC(CS)C(=NC(CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2048.9	Semi standard non polar	33892256
Cysteinyl-Serine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C	2109.7	Semi standard non polar	33892256
Cysteinyl-Serine,3TMS,isomer #5	C[Si](C)(C)NC(CS)C(=NC(CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2031.9	Semi standard non polar	33892256
Cysteinyl-Serine,3TMS,isomer #6	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CO)C(=O)O)O[Si](C)(C)C	2121.0	Semi standard non polar	33892256
Cysteinyl-Serine,3TMS,isomer #7	C[Si](C)(C)OC(=NC(CO)C(=O)O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2224.7	Semi standard non polar	33892256
Cysteinyl-Serine,3TMS,isomer #8	C[Si](C)(C)OCC(N=C(O)C(N)CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2139.3	Semi standard non polar	33892256
Cysteinyl-Serine,3TMS,isomer #9	C[Si](C)(C)NC(CS)C(O)=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2128.8	Semi standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #1	C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2091.4	Semi standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #1	C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2099.4	Standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #10	C[Si](C)(C)OCC(N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2385.6	Semi standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #10	C[Si](C)(C)OCC(N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2295.1	Standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CO)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2345.8	Semi standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CO)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2245.0	Standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #2	C[Si](C)(C)NC(CS)C(=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2002.1	Semi standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #2	C[Si](C)(C)NC(CS)C(=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2032.6	Standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #3	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2122.1	Semi standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #3	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2140.7	Standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #4	C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2233.1	Semi standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #4	C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2150.1	Standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #5	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2104.5	Semi standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #5	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2107.0	Standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2201.0	Semi standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2142.3	Standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #7	C[Si](C)(C)OC(=NC(CO)C(=O)O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2313.9	Semi standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #7	C[Si](C)(C)OC(=NC(CO)C(=O)O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2219.8	Standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #8	C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2170.1	Semi standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #8	C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2144.2	Standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #9	C[Si](C)(C)OCC(N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2295.1	Semi standard non polar	33892256
Cysteinyl-Serine,4TMS,isomer #9	C[Si](C)(C)OCC(N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2192.9	Standard non polar	33892256
Cysteinyl-Serine,5TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2117.7	Semi standard non polar	33892256
Cysteinyl-Serine,5TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2170.7	Standard non polar	33892256
Cysteinyl-Serine,5TMS,isomer #2	C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2177.8	Semi standard non polar	33892256
Cysteinyl-Serine,5TMS,isomer #2	C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2228.8	Standard non polar	33892256
Cysteinyl-Serine,5TMS,isomer #3	C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2299.5	Semi standard non polar	33892256
Cysteinyl-Serine,5TMS,isomer #3	C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2266.1	Standard non polar	33892256
Cysteinyl-Serine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2283.2	Semi standard non polar	33892256
Cysteinyl-Serine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2249.0	Standard non polar	33892256
Cysteinyl-Serine,5TMS,isomer #5	C[Si](C)(C)OCC(N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2329.1	Semi standard non polar	33892256
Cysteinyl-Serine,5TMS,isomer #5	C[Si](C)(C)OCC(N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2296.2	Standard non polar	33892256
Cysteinyl-Serine,6TMS,isomer #1	C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2296.0	Semi standard non polar	33892256
Cysteinyl-Serine,6TMS,isomer #1	C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2302.4	Standard non polar	33892256
Cysteinyl-Serine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NC(CO)C(=O)O)C(N)CS	2234.4	Semi standard non polar	33892256
Cysteinyl-Serine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(N=C(O)C(N)CS)C(=O)O	2292.8	Semi standard non polar	33892256
Cysteinyl-Serine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O)C(N)CS	2247.6	Semi standard non polar	33892256
Cysteinyl-Serine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)SCC(N)C(O)=NC(CO)C(=O)O	2364.1	Semi standard non polar	33892256
Cysteinyl-Serine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CS)C(O)=NC(CO)C(=O)O	2343.5	Semi standard non polar	33892256
Cysteinyl-Serine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(N)CS)C(=O)O	2441.4	Semi standard non polar	33892256
Cysteinyl-Serine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(O)=NC(CO)C(=O)O	2627.6	Semi standard non polar	33892256
Cysteinyl-Serine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(CS)C(O)=NC(CO)C(=O)O)[Si](C)(C)C(C)(C)C	2609.9	Semi standard non polar	33892256
Cysteinyl-Serine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C(C)(C)C)C(N)CS	2413.1	Semi standard non polar	33892256
Cysteinyl-Serine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=NC(CO)C(=O)O)C(N)CS[Si](C)(C)C(C)(C)C	2580.4	Semi standard non polar	33892256
Cysteinyl-Serine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS)C(=NC(CO)C(=O)O)O[Si](C)(C)C(C)(C)C	2504.4	Semi standard non polar	33892256
Cysteinyl-Serine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(N=C(O)C(N)CS)C(=O)O[Si](C)(C)C(C)(C)C	2506.5	Semi standard non polar	33892256
Cysteinyl-Serine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(N=C(O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O	2606.3	Semi standard non polar	33892256
Cysteinyl-Serine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CS)C(O)=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O	2577.6	Semi standard non polar	33892256
Cysteinyl-Serine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O)C(N)CS[Si](C)(C)C(C)(C)C	2572.2	Semi standard non polar	33892256
Cysteinyl-Serine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CS)C(O)=NC(CO)C(=O)O[Si](C)(C)C(C)(C)C	2550.6	Semi standard non polar	33892256
Cysteinyl-Serine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(N)CS)C(=O)O[Si](C)(C)C(C)(C)C	2613.0	Semi standard non polar	33892256
Cysteinyl-Serine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(O)=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O	2817.4	Semi standard non polar	33892256
Cysteinyl-Serine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(N=C(O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2853.3	Semi standard non polar	33892256
Cysteinyl-Serine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(O)=NC(CO)C(=O)O[Si](C)(C)C(C)(C)C	2805.1	Semi standard non polar	33892256
Cysteinyl-Serine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2833.6	Semi standard non polar	33892256
Cysteinyl-Serine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)SCC(C(O)=NC(CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2930.3	Semi standard non polar	33892256
Cysteinyl-Serine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O	2769.1	Semi standard non polar	33892256
Cysteinyl-Serine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS)C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	2691.0	Semi standard non polar	33892256
Cysteinyl-Serine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C(C)(C)C)C(N)CS[Si](C)(C)C(C)(C)C	2753.8	Semi standard non polar	33892256
Cysteinyl-Serine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CS)C(=NC(CO)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2668.5	Semi standard non polar	33892256
Cysteinyl-Serine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=NC(CO)C(=O)O)O[Si](C)(C)C(C)(C)C	2798.4	Semi standard non polar	33892256
Cysteinyl-Serine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=NC(CO)C(=O)O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2835.8	Semi standard non polar	33892256
Cysteinyl-Serine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(N=C(O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2781.5	Semi standard non polar	33892256
Cysteinyl-Serine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CS)C(O)=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2772.0	Semi standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2951.0	Semi standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2834.3	Standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(N=C(O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3158.2	Semi standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(N=C(O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3027.8	Standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3143.3	Semi standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3012.1	Standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS)C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2870.0	Semi standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS)C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2766.1	Standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	2980.6	Semi standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	2813.8	Standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3039.4	Semi standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2868.3	Standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=NC(CO)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2967.8	Semi standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=NC(CO)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2815.2	Standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C(C)(C)C)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3018.1	Semi standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C(C)(C)C)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2874.8	Standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=NC(CO)C(=O)O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3164.0	Semi standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=NC(CO)C(=O)O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2908.7	Standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(O)=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2997.0	Semi standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(O)=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2920.2	Standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(N=C(O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3049.7	Semi standard non polar	33892256
Cysteinyl-Serine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(N=C(O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2974.8	Standard non polar	33892256
Cysteinyl-Serine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3165.5	Semi standard non polar	33892256
Cysteinyl-Serine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2995.2	Standard non polar	33892256
Cysteinyl-Serine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3233.2	Semi standard non polar	33892256
Cysteinyl-Serine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3102.7	Standard non polar	33892256
Cysteinyl-Serine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3364.4	Semi standard non polar	33892256
Cysteinyl-Serine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3084.6	Standard non polar	33892256
Cysteinyl-Serine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C(C)(C)C)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3350.8	Semi standard non polar	33892256
Cysteinyl-Serine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C(C)(C)C)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3099.9	Standard non polar	33892256
Cysteinyl-Serine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(N=C(O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3355.8	Semi standard non polar	33892256
Cysteinyl-Serine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(N=C(O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3204.6	Standard non polar	33892256
Cysteinyl-Serine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3572.6	Semi standard non polar	33892256
Cysteinyl-Serine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3277.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Serine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fc3-9500000000-1a216f0f737991426a82	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Serine GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9442000000-39166a79725652c2336e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Serine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Serine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Serine 10V, Positive-QTOF	splash10-0a6u-4940000000-eea66014fc6c248215fd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Serine 20V, Positive-QTOF	splash10-004i-9200000000-3b8d7e944871fb3457f1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Serine 40V, Positive-QTOF	splash10-0a6u-9000000000-6233806693d8086a8a87	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Serine 10V, Negative-QTOF	splash10-0a4i-1950000000-98cb50c81b1831f97943	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Serine 20V, Negative-QTOF	splash10-0f9l-2900000000-41c4fd2f14b437611761	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Serine 40V, Negative-QTOF	splash10-0kar-9200000000-52862124abf22e2b3cda	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Serine 10V, Positive-QTOF	splash10-0a4i-3690000000-5c2f6309b75ccf5b0b7e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Serine 20V, Positive-QTOF	splash10-056r-9000000000-9f10dfb0dbb5607d88e9	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Serine 40V, Positive-QTOF	splash10-0a4i-9000000000-3e217c8bf8894b68cf15	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Serine 10V, Negative-QTOF	splash10-0udi-0900000000-aaa7d19c01a784897585	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Serine 20V, Negative-QTOF	splash10-0udi-7900000000-258631e319f86686e491	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Serine 40V, Negative-QTOF	splash10-0ac3-9000000000-0477f18db206e48d6f83	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098196

KNApSAcK ID

Not Available

Chemspider ID

15746256

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21759496

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

Wilkinson BL, Day S, Malins LR, Apostolopoulos V, Payne RJ: Self-adjuvanting multicomponent cancer vaccine candidates combining per-glycosylated MUC1 glycopeptides and the Toll-like receptor 2 agonist Pam3CysSer. Angew Chem Int Ed Engl. 2011 Feb 11;50(7):1635-9. doi: 10.1002/anie.201006115. Epub 2011 Jan 7. [PubMed:21308921 ]
Wilkinson BL, Day S, Chapman R, Perrier S, Apostolopoulos V, Payne RJ: Synthesis and immunological evaluation of self-assembling and self-adjuvanting tricomponent glycopeptide cancer-vaccine candidates. Chemistry. 2012 Dec 14;18(51):16540-8. doi: 10.1002/chem.201202629. Epub 2012 Oct 22. [PubMed:23090901 ]
Wilkinson BL, Malins LR, Chun CK, Payne RJ: Synthesis of MUC1-lipopeptide chimeras. Chem Commun (Camb). 2010 Sep 14;46(34):6249-51. doi: 10.1039/c0cc01360a. Epub 2010 Jul 28. [PubMed:20664875 ]
Fernandes I, Frisch B, Muller S, Schuber F: Synthetic lipopeptides incorporated in liposomes: in vitro stimulation of the proliferation of murine splenocytes and in vivo induction of an immune response against a peptide antigen. Mol Immunol. 1997 Jun;34(8-9):569-76. [PubMed:9393959 ]

Showing metabocard for Cysteinyl-Serine (HMDB0028784)

MOL for HMDB0028784 (Cysteinyl-Serine)

3D MOL for HMDB0028784 (Cysteinyl-Serine)

3D SDF for HMDB0028784 (Cysteinyl-Serine)

3D-SDF for HMDB0028784 (Cysteinyl-Serine)

PDB for HMDB0028784 (Cysteinyl-Serine)

3D PDB for HMDB0028784 (Cysteinyl-Serine)

SMILES for HMDB0028784 (Cysteinyl-Serine)

INCHI for HMDB0028784 (Cysteinyl-Serine)

Structure for HMDB0028784 (Cysteinyl-Serine)

3D Structure for HMDB0028784 (Cysteinyl-Serine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra