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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:26 UTC

Update Date

2021-09-14 15:41:40 UTC

HMDB ID

HMDB0029036

Secondary Accession Numbers

HMDB29036

Metabolite Identification

Common Name

Serylcysteine

Description

Serylcysteine, also known as S-C dipeptide or L-ser-L-cys, 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. Serylcysteine 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 serylcysteine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Serylcysteine.

Structure

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


  Mrv1652304062014102D          

 13 12  0  0  0  0            999 V2000
 2497.7702 2498.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.7702 2497.9831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4847 2497.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1991 2497.9831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.9157 2497.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6302 2497.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1991 2498.8081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4847 2496.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0557 2499.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3413 2498.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0557 2500.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4847 2499.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4847 2500.2269    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  1  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029036

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O4S/c7-3(1-9)5(10)8-4(2-13)6(11)12/h3-4,9,13H,1-2,7H2,(H,8,10)(H,11,12)/t3-,4-/m0/s1

> <INCHI_KEY>
FFOKMZOAVHEWET-IMJSIDKUSA-N

> <FORMULA>
C6H12N2O4S

> <MOLECULAR_WEIGHT>
208.23

> <EXACT_MASS>
208.051778048

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.502195443025876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-4.379737257372703

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.051837297329211

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4635342591174694

> <JCHEM_PKA_STRONGEST_BASIC>
7.846590938266492

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
47.0647

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-amino-3-hydroxypropanamido]-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    4662.5044664.782   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4662.5044662.902   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4663.8384662.130   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4665.1724662.902   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4666.5094662.130   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    4667.8434662.902   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0    4665.1724664.442   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0    4663.8384660.590   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    4661.1714665.550   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    4659.8374664.782   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    4661.1714667.090   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    4663.8384665.550   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0    4663.8384667.090   0.000  0.00  0.00           S+0
CONECT    1    2    9   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    3                                                            
CONECT    9    1   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13                                                       
CONECT   13   12                                                            
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
(2R)-2-{[(2S)-2-amino-1,3-dihydroxypropylidene]amino}-3-sulfanylpropanoate	HMDB
(2R)-2-{[(2S)-2-amino-1,3-dihydroxypropylidene]amino}-3-sulphanylpropanoate	HMDB
(2R)-2-{[(2S)-2-amino-1,3-dihydroxypropylidene]amino}-3-sulphanylpropanoic acid	HMDB
L-Ser-L-cys	HMDB
L-Seryl-L-cysteine	HMDB
N-L-Seryl-L-cysteine	HMDB
N-Serylcysteine	HMDB
S-C Dipeptide	HMDB
SC Dipeptide	HMDB
Ser-cys	HMDB
Serine cysteine dipeptide	HMDB
Serine-cysteine dipeptide	HMDB
Serinyl-cysteine	HMDB
Serinylcysteine	HMDB
Seryl-cysteine	HMDB

Chemical Formula

C₆H₁₂N₂O₄S

Average Molecular Weight

208.23

Monoisotopic Molecular Weight

208.051778048

IUPAC Name

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

Traditional Name

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

CAS Registry Number

109481-41-6

SMILES

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

InChI Identifier

InChI=1S/C6H12N2O4S/c7-3(1-9)5(10)8-4(2-13)6(11)12/h3-4,9,13H,1-2,7H2,(H,8,10)(H,11,12)/t3-,4-/m0/s1

InChI Key

FFOKMZOAVHEWET-IMJSIDKUSA-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-l-alpha-amino acid
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
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Alkylthiol
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary alcohol
Primary aliphatic amine
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

Endogenous (HMDB: HMDB0029036)

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	-4.38	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.74 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-4.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	7.85	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	47.06 m³·mol⁻¹	ChemAxon
Polarizability	19.5 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]+	142.219	30932474
DeepCCS	[M-H]-	139.824	30932474
DeepCCS	[M-2H]-	173.641	30932474
DeepCCS	[M+Na]+	148.281	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.03 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5255 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.1 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	366.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	982.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	316.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	40.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	80.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	305.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	249.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	915.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	636.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	41.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	944.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	194.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	634.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	423.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	376.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Serylcysteine	N[C@@H](CO)C(=O)N[C@@H](CS)C(O)=O	3113.9	Standard polar	33892256
Serylcysteine	N[C@@H](CO)C(=O)N[C@@H](CS)C(O)=O	1916.0	Standard non polar	33892256
Serylcysteine	N[C@@H](CO)C(=O)N[C@@H](CS)C(O)=O	2220.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Serylcysteine,1TMS,isomer #1	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CS)C(=O)O	1988.1	Semi standard non polar	33892256
Serylcysteine,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CO	1987.6	Semi standard non polar	33892256
Serylcysteine,1TMS,isomer #3	C[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CO)C(=O)O	2100.1	Semi standard non polar	33892256
Serylcysteine,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O	2028.8	Semi standard non polar	33892256
Serylcysteine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CO)[C@@H](CS)C(=O)O	1959.9	Semi standard non polar	33892256
Serylcysteine,2TMS,isomer #1	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	1995.1	Semi standard non polar	33892256
Serylcysteine,2TMS,isomer #10	C[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2155.2	Semi standard non polar	33892256
Serylcysteine,2TMS,isomer #11	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2032.7	Semi standard non polar	33892256
Serylcysteine,2TMS,isomer #2	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2072.5	Semi standard non polar	33892256
Serylcysteine,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2027.7	Semi standard non polar	33892256
Serylcysteine,2TMS,isomer #4	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	1969.6	Semi standard non polar	33892256
Serylcysteine,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@@H](N)CO	2089.5	Semi standard non polar	33892256
Serylcysteine,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2035.4	Semi standard non polar	33892256
Serylcysteine,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	1937.3	Semi standard non polar	33892256
Serylcysteine,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2125.9	Semi standard non polar	33892256
Serylcysteine,2TMS,isomer #9	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	2061.8	Semi standard non polar	33892256
Serylcysteine,3TMS,isomer #1	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2089.9	Semi standard non polar	33892256
Serylcysteine,3TMS,isomer #1	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2082.0	Standard non polar	33892256
Serylcysteine,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2170.0	Semi standard non polar	33892256
Serylcysteine,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2074.6	Standard non polar	33892256
Serylcysteine,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2010.8	Semi standard non polar	33892256
Serylcysteine,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2042.2	Standard non polar	33892256
Serylcysteine,3TMS,isomer #12	C[Si](C)(C)SC[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2272.4	Semi standard non polar	33892256
Serylcysteine,3TMS,isomer #12	C[Si](C)(C)SC[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2213.6	Standard non polar	33892256
Serylcysteine,3TMS,isomer #13	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2123.6	Semi standard non polar	33892256
Serylcysteine,3TMS,isomer #13	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2161.6	Standard non polar	33892256
Serylcysteine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CS)C(=O)O	2144.6	Semi standard non polar	33892256
Serylcysteine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CS)C(=O)O	2114.0	Standard non polar	33892256
Serylcysteine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2049.0	Semi standard non polar	33892256
Serylcysteine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2036.4	Standard non polar	33892256
Serylcysteine,3TMS,isomer #3	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1976.6	Semi standard non polar	33892256
Serylcysteine,3TMS,isomer #3	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2050.4	Standard non polar	33892256
Serylcysteine,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2121.7	Semi standard non polar	33892256
Serylcysteine,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2176.0	Standard non polar	33892256
Serylcysteine,3TMS,isomer #5	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2076.0	Semi standard non polar	33892256
Serylcysteine,3TMS,isomer #5	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2159.7	Standard non polar	33892256
Serylcysteine,3TMS,isomer #6	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2186.3	Semi standard non polar	33892256
Serylcysteine,3TMS,isomer #6	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2093.6	Standard non polar	33892256
Serylcysteine,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2024.8	Semi standard non polar	33892256
Serylcysteine,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2079.1	Standard non polar	33892256
Serylcysteine,3TMS,isomer #8	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2153.4	Semi standard non polar	33892256
Serylcysteine,3TMS,isomer #8	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2099.6	Standard non polar	33892256
Serylcysteine,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	2062.3	Semi standard non polar	33892256
Serylcysteine,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	2142.2	Standard non polar	33892256
Serylcysteine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2143.5	Semi standard non polar	33892256
Serylcysteine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2171.9	Standard non polar	33892256
Serylcysteine,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2160.4	Semi standard non polar	33892256
Serylcysteine,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2213.8	Standard non polar	33892256
Serylcysteine,4TMS,isomer #11	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2256.7	Semi standard non polar	33892256
Serylcysteine,4TMS,isomer #11	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2321.7	Standard non polar	33892256
Serylcysteine,4TMS,isomer #2	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2107.3	Semi standard non polar	33892256
Serylcysteine,4TMS,isomer #2	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2185.0	Standard non polar	33892256
Serylcysteine,4TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2162.4	Semi standard non polar	33892256
Serylcysteine,4TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2176.1	Standard non polar	33892256
Serylcysteine,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2026.4	Semi standard non polar	33892256
Serylcysteine,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2162.1	Standard non polar	33892256
Serylcysteine,4TMS,isomer #5	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2268.7	Semi standard non polar	33892256
Serylcysteine,4TMS,isomer #5	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2289.0	Standard non polar	33892256
Serylcysteine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2128.8	Semi standard non polar	33892256
Serylcysteine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2232.4	Standard non polar	33892256
Serylcysteine,4TMS,isomer #7	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2186.0	Semi standard non polar	33892256
Serylcysteine,4TMS,isomer #7	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2227.9	Standard non polar	33892256
Serylcysteine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2264.2	Semi standard non polar	33892256
Serylcysteine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2249.9	Standard non polar	33892256
Serylcysteine,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2135.8	Semi standard non polar	33892256
Serylcysteine,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2185.8	Standard non polar	33892256
Serylcysteine,5TMS,isomer #1	C[Si](C)(C)OC[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	2249.1	Semi standard non polar	33892256
Serylcysteine,5TMS,isomer #1	C[Si](C)(C)OC[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	2299.9	Standard non polar	33892256
Serylcysteine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[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	2148.4	Semi standard non polar	33892256
Serylcysteine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[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	2264.8	Standard non polar	33892256
Serylcysteine,5TMS,isomer #3	C[Si](C)(C)OC[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	2209.2	Semi standard non polar	33892256
Serylcysteine,5TMS,isomer #3	C[Si](C)(C)OC[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	2312.4	Standard non polar	33892256
Serylcysteine,5TMS,isomer #4	C[Si](C)(C)OC[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	2305.4	Semi standard non polar	33892256
Serylcysteine,5TMS,isomer #4	C[Si](C)(C)OC[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	2363.7	Standard non polar	33892256
Serylcysteine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2299.5	Semi standard non polar	33892256
Serylcysteine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2345.4	Standard non polar	33892256
Serylcysteine,6TMS,isomer #1	C[Si](C)(C)OC[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	2349.4	Semi standard non polar	33892256
Serylcysteine,6TMS,isomer #1	C[Si](C)(C)OC[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	2391.9	Standard non polar	33892256
Serylcysteine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CS)C(=O)O	2252.0	Semi standard non polar	33892256
Serylcysteine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CO	2251.3	Semi standard non polar	33892256
Serylcysteine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CO)C(=O)O	2353.9	Semi standard non polar	33892256
Serylcysteine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O	2315.8	Semi standard non polar	33892256
Serylcysteine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CO)[C@@H](CS)C(=O)O	2252.1	Semi standard non polar	33892256
Serylcysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2483.5	Semi standard non polar	33892256
Serylcysteine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2650.0	Semi standard non polar	33892256
Serylcysteine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2524.5	Semi standard non polar	33892256
Serylcysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2559.8	Semi standard non polar	33892256
Serylcysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2507.8	Semi standard non polar	33892256
Serylcysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2459.3	Semi standard non polar	33892256
Serylcysteine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CO	2573.8	Semi standard non polar	33892256
Serylcysteine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2514.6	Semi standard non polar	33892256
Serylcysteine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2460.4	Semi standard non polar	33892256
Serylcysteine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2611.2	Semi standard non polar	33892256
Serylcysteine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2553.3	Semi standard non polar	33892256
Serylcysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[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	2778.8	Semi standard non polar	33892256
Serylcysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[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	2722.8	Standard non polar	33892256
Serylcysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2868.7	Semi standard non polar	33892256
Serylcysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2678.2	Standard non polar	33892256
Serylcysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2736.6	Semi standard non polar	33892256
Serylcysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2666.1	Standard non polar	33892256
Serylcysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2967.9	Semi standard non polar	33892256
Serylcysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2812.8	Standard non polar	33892256
Serylcysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2847.8	Semi standard non polar	33892256
Serylcysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2755.3	Standard non polar	33892256
Serylcysteine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CS)C(=O)O	2857.0	Semi standard non polar	33892256
Serylcysteine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CS)C(=O)O	2714.9	Standard non polar	33892256
Serylcysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2710.6	Semi standard non polar	33892256
Serylcysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2670.5	Standard non polar	33892256
Serylcysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[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	2675.1	Semi standard non polar	33892256
Serylcysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[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	2686.5	Standard non polar	33892256
Serylcysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2799.9	Semi standard non polar	33892256
Serylcysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2787.6	Standard non polar	33892256
Serylcysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[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	2789.9	Semi standard non polar	33892256
Serylcysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[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	2767.6	Standard non polar	33892256
Serylcysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[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	2878.8	Semi standard non polar	33892256
Serylcysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[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	2703.0	Standard non polar	33892256
Serylcysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2736.2	Semi standard non polar	33892256
Serylcysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2693.6	Standard non polar	33892256
Serylcysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2835.6	Semi standard non polar	33892256
Serylcysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2725.8	Standard non polar	33892256
Serylcysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2788.5	Semi standard non polar	33892256
Serylcysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2769.7	Standard non polar	33892256
Serylcysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CO[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	3035.4	Semi standard non polar	33892256
Serylcysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CO[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	2936.1	Standard non polar	33892256
Serylcysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3058.3	Semi standard non polar	33892256
Serylcysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2977.2	Standard non polar	33892256
Serylcysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3181.2	Semi standard non polar	33892256
Serylcysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3038.4	Standard non polar	33892256
Serylcysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[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	3012.7	Semi standard non polar	33892256
Serylcysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[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	2955.8	Standard non polar	33892256
Serylcysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[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	3090.6	Semi standard non polar	33892256
Serylcysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[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	2943.0	Standard non polar	33892256
Serylcysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO[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	2918.0	Semi standard non polar	33892256
Serylcysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO[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	2943.0	Standard non polar	33892256
Serylcysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[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	3200.6	Semi standard non polar	33892256
Serylcysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[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	3023.1	Standard non polar	33892256
Serylcysteine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CO[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	3042.7	Semi standard non polar	33892256
Serylcysteine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CO[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	2965.9	Standard non polar	33892256
Serylcysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[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	3087.5	Semi standard non polar	33892256
Serylcysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[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	2993.2	Standard non polar	33892256
Serylcysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3192.2	Semi standard non polar	33892256
Serylcysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2999.1	Standard non polar	33892256
Serylcysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CO)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	3058.4	Semi standard non polar	33892256
Serylcysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CO)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	2944.3	Standard non polar	33892256
Serylcysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[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	3404.2	Semi standard non polar	33892256
Serylcysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[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	3158.4	Standard non polar	33892256
Serylcysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[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	3242.8	Semi standard non polar	33892256
Serylcysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[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	3124.0	Standard non polar	33892256
Serylcysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[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	3304.7	Semi standard non polar	33892256
Serylcysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[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	3214.5	Standard non polar	33892256
Serylcysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[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	3401.6	Semi standard non polar	33892256
Serylcysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[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	3208.6	Standard non polar	33892256
Serylcysteine,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](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3381.3	Semi standard non polar	33892256
Serylcysteine,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](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3213.8	Standard non polar	33892256
Serylcysteine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[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	3623.4	Semi standard non polar	33892256
Serylcysteine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[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	3384.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Serylcysteine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Serylcysteine 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 - Serylcysteine 10V, Positive-QTOF	splash10-08fu-7930000000-02aee3c5af91e47275d3	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylcysteine 20V, Positive-QTOF	splash10-03dl-9500000000-133d2c4c3eb0bcb50db3	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylcysteine 40V, Positive-QTOF	splash10-006x-9100000000-38a6895cfb5fa9822ec9	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylcysteine 10V, Negative-QTOF	splash10-0a4i-2940000000-f9a7ea9afe36713d71f0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylcysteine 20V, Negative-QTOF	splash10-059l-4900000000-bb25ed00af4aec49b0b9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylcysteine 40V, Negative-QTOF	splash10-0a5c-9100000000-cd44f988fd03995f0c48	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylcysteine 10V, Positive-QTOF	splash10-0a4i-1970000000-39909ffb004232256ff9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylcysteine 20V, Positive-QTOF	splash10-03di-9400000000-402e69fa826bd7063929	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylcysteine 40V, Positive-QTOF	splash10-00fu-9000000000-96eca85a4604e3fd1b3a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylcysteine 10V, Negative-QTOF	splash10-05i9-1920000000-3894bc2f78aefa088547	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylcysteine 20V, Negative-QTOF	splash10-0a4i-9100000000-ef9d75f0faf02e976bb5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylcysteine 40V, Negative-QTOF	splash10-052f-9000000000-cedec8ecc95aeb493647	2021-09-22	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

FDB112044

KNApSAcK ID

Not Available

Chemspider ID

75141804

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46937961

PDB ID

Not Available

ChEBI ID

157887

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Golimbet VE, Lebedeva IS, Monakhov MV, Korovaitseva GI, Lezheiko TV, Abramova LI, Kaleda VG, Karpov VL: [The Cys allele of the DRD2 (Ser311Cys polymorphism) is associated with schizophrenia and worse sustained attention in patients]. Zh Nevrol Psikhiatr Im S S Korsakova. 2009;109(9):67-70. [PubMed:19770837 ]
Di Giorgio A, Blasi G, Sambataro F, Rampino A, Papazacharias A, Gambi F, Romano R, Caforio G, Rizzo M, Latorre V, Popolizio T, Kolachana B, Callicott JH, Nardini M, Weinberger DR, Bertolino A: Association of the SerCys DISC1 polymorphism with human hippocampal formation gray matter and function during memory encoding. Eur J Neurosci. 2008 Nov;28(10):2129-36. doi: 10.1111/j.1460-9568.2008.06482.x. [PubMed:19046394 ]

Showing metabocard for Serylcysteine (HMDB0029036)

MOL for HMDB0029036 (Serylcysteine)

3D MOL for HMDB0029036 (Serylcysteine)

3D SDF for HMDB0029036 (Serylcysteine)

3D-SDF for HMDB0029036 (Serylcysteine)

PDB for HMDB0029036 (Serylcysteine)

3D PDB for HMDB0029036 (Serylcysteine)

SMILES for HMDB0029036 (Serylcysteine)

INCHI for HMDB0029036 (Serylcysteine)

Structure for HMDB0029036 (Serylcysteine)

3D Structure for HMDB0029036 (Serylcysteine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra