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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:29 UTC

Update Date

2021-09-14 15:19:01 UTC

HMDB ID

HMDB0029049

Secondary Accession Numbers

HMDB29049

Metabolite Identification

Common Name

Serylthreonine

Description

Serylthreonine, also known as S-T or H-ser-THR-OH, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Serylthreonine 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 serylthreonine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Serylthreonine.

Structure

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


  Mrv1652304062014122D          

 14 13  0  0  0  0            999 V2000
 2501.4352 2502.0518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.4352 2501.2263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1584 2500.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8711 2501.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1584 2500.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.4434 2499.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7286 2500.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8711 2499.5876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7203 2502.4635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.0055 2502.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7203 2503.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1500 2502.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8650 2502.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1500 2503.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029049

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O5/c1-3(11)5(7(13)14)9-6(12)4(8)2-10/h3-5,10-11H,2,8H2,1H3,(H,9,12)(H,13,14)/t3-,4+,5+/m1/s1

> <INCHI_KEY>
LDEBVRIURYMKQS-WISUUJSJSA-N

> <FORMULA>
C7H14N2O5

> <MOLECULAR_WEIGHT>
206.198

> <EXACT_MASS>
206.090271559

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.224503458295462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.11

> <JCHEM_LOGP>
-5.058898068745587

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.548388619541143

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4040084626010585

> <JCHEM_PKA_STRONGEST_BASIC>
7.849253127601348

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
45.3009

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxybutanoic 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    4669.3464670.497   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4669.3464668.956   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4670.6964668.210   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4672.0264668.979   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4670.6964666.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4669.3614665.897   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    4668.0274666.669   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0    4672.0264665.897   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    4668.0114671.265   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4666.6774670.497   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    4668.0114672.806   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    4670.6804671.265   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    4672.0154670.497   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    4670.6804672.806   0.000  0.00  0.00           O+0
CONECT    1    2    9   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    1   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0029049
HETATM    1  C1  UNL     1       3.340   0.209   1.494  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.075  -0.488   1.099  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.441  -0.953   2.258  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.122   0.457   0.376  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.084  -0.238   0.025  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.340   0.125   0.564  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.389   1.100   1.383  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.597  -0.583   0.213  1.00  0.00           C  
HETATM    9  N2  UNL     1      -3.718   0.010   0.917  1.00  0.00           N  
HETATM   10  C6  UNL     1      -2.888  -0.417  -1.284  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.879  -0.949  -2.065  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.803   0.970  -0.852  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.312   0.771  -1.993  1.00  0.00           O  
HETATM   14  O5  UNL     1       2.987   1.676  -0.783  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.665  -0.168   2.493  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.181   1.312   1.526  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.119  -0.022   0.724  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.306  -1.333   0.421  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.322  -1.928   2.192  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.883   1.262   1.090  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.026  -1.030  -0.643  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.564  -1.653   0.465  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.038   0.823   0.343  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.421   0.428   1.839  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.894  -0.811  -1.518  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.907   0.676  -1.466  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.859  -1.920  -1.974  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.048   2.674  -0.687  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19
CONECT    4    5   12   20
CONECT    5    6   21
CONECT    6    7    7    8
CONECT    8    9   10   22
CONECT    9   23   24
CONECT   10   11   25   26
CONECT   11   27
CONECT   12   13   13   14
CONECT   14   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3R)-2-{[(2S)-2-amino-3-hydroxypropanoyl]amino}-3-hydroxybutanoic acid	ChEBI
H-Ser-THR-OH	ChEBI
L-Ser-L-THR	ChEBI
S-T	ChEBI
S-T Dipeptide	ChEBI
Serine threonine dipeptide	ChEBI
Serinylthreonine	ChEBI
ST	ChEBI
ST Dipeptide	ChEBI
(2S,3R)-2-{[(2S)-2-amino-3-hydroxypropanoyl]amino}-3-hydroxybutanoate	Generator
(2S,3R)-2-{[(2S)-2-amino-1,3-dihydroxypropylidene]amino}-3-hydroxybutanoate	HMDB
L-Seryl-L-threonine	HMDB
N-L-Seryl-L-threonine	HMDB
N-Serylthreonine	HMDB
Ser-THR	HMDB
Serine-threonine dipeptide	HMDB
Serinyl-threonine	HMDB
Seryl-threonine	HMDB

Chemical Formula

C₇H₁₄N₂O₅

Average Molecular Weight

206.198

Monoisotopic Molecular Weight

206.090271559

IUPAC Name

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

Traditional Name

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

CAS Registry Number

61043-85-4

SMILES

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

InChI Identifier

InChI=1S/C7H14N2O5/c1-3(11)5(7(13)14)9-6(12)4(8)2-10/h3-5,10-11H,2,8H2,1H3,(H,9,12)(H,13,14)/t3-,4+,5+/m1/s1

InChI Key

LDEBVRIURYMKQS-WISUUJSJSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Beta-hydroxy acid
Short-chain hydroxy acid
Hydroxy acid
Fatty acid
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Amine
Primary aliphatic amine
Organic oxide
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary alcohol
Primary amine
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	-5.06	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	78.7 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-5.1	ChemAxon
logS	-0.42	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	7.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	132.88 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	45.3 m³·mol⁻¹	ChemAxon
Polarizability	19.22 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]+	149.99	30932474
DeepCCS	[M-H]-	147.595	30932474
DeepCCS	[M-2H]-	180.856	30932474
DeepCCS	[M+Na]+	155.903	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Serylthreonine	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CO)C(O)=O	3100.9	Standard polar	33892256
Serylthreonine	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CO)C(O)=O	1865.0	Standard non polar	33892256
Serylthreonine	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CO)C(O)=O	2048.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Serylthreonine,1TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CO)C(=O)O	1891.4	Semi standard non polar	33892256
Serylthreonine,1TMS,isomer #2	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C)C(=O)O	1855.7	Semi standard non polar	33892256
Serylthreonine,1TMS,isomer #3	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CO)C(=O)O[Si](C)(C)C	1877.3	Semi standard non polar	33892256
Serylthreonine,1TMS,isomer #4	C[C@@H](O)[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C)C(=O)O	1893.3	Semi standard non polar	33892256
Serylthreonine,1TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	1815.1	Semi standard non polar	33892256
Serylthreonine,2TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C)C(=O)O	1896.0	Semi standard non polar	33892256
Serylthreonine,2TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N[Si](C)(C)C)[Si](C)(C)C	1907.0	Semi standard non polar	33892256
Serylthreonine,2TMS,isomer #11	C[C@@H](O)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2043.7	Semi standard non polar	33892256
Serylthreonine,2TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CO)C(=O)O[Si](C)(C)C	1906.6	Semi standard non polar	33892256
Serylthreonine,2TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C)C(=O)O	1944.0	Semi standard non polar	33892256
Serylthreonine,2TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	1878.6	Semi standard non polar	33892256
Serylthreonine,2TMS,isomer #5	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	1891.7	Semi standard non polar	33892256
Serylthreonine,2TMS,isomer #6	C[C@@H](O)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	1918.8	Semi standard non polar	33892256
Serylthreonine,2TMS,isomer #7	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO[Si](C)(C)C)[Si](C)(C)C	1843.8	Semi standard non polar	33892256
Serylthreonine,2TMS,isomer #8	C[C@@H](O)[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1951.8	Semi standard non polar	33892256
Serylthreonine,2TMS,isomer #9	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	1836.1	Semi standard non polar	33892256
Serylthreonine,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	1943.0	Semi standard non polar	33892256
Serylthreonine,3TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	1933.5	Semi standard non polar	33892256
Serylthreonine,3TMS,isomer #11	C[C@@H](O)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2076.1	Semi standard non polar	33892256
Serylthreonine,3TMS,isomer #12	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N[Si](C)(C)C)[Si](C)(C)C	1934.1	Semi standard non polar	33892256
Serylthreonine,3TMS,isomer #13	C[C@@H](O)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2074.1	Semi standard non polar	33892256
Serylthreonine,3TMS,isomer #14	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2022.5	Semi standard non polar	33892256
Serylthreonine,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	1978.2	Semi standard non polar	33892256
Serylthreonine,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO[Si](C)(C)C)[Si](C)(C)C	1928.4	Semi standard non polar	33892256
Serylthreonine,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1989.9	Semi standard non polar	33892256
Serylthreonine,3TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	1900.7	Semi standard non polar	33892256
Serylthreonine,3TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N[Si](C)(C)C)[Si](C)(C)C	1968.3	Semi standard non polar	33892256
Serylthreonine,3TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2075.5	Semi standard non polar	33892256
Serylthreonine,3TMS,isomer #8	C[C@@H](O)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1966.6	Semi standard non polar	33892256
Serylthreonine,3TMS,isomer #9	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C)[Si](C)(C)C	1902.0	Semi standard non polar	33892256
Serylthreonine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2025.8	Semi standard non polar	33892256
Serylthreonine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2019.0	Standard non polar	33892256
Serylthreonine,4TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2075.3	Semi standard non polar	33892256
Serylthreonine,4TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2129.6	Standard non polar	33892256
Serylthreonine,4TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2069.9	Semi standard non polar	33892256
Serylthreonine,4TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2112.7	Standard non polar	33892256
Serylthreonine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C)[Si](C)(C)C	1972.4	Semi standard non polar	33892256
Serylthreonine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C)[Si](C)(C)C	2008.4	Standard non polar	33892256
Serylthreonine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2002.4	Semi standard non polar	33892256
Serylthreonine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2047.9	Standard non polar	33892256
Serylthreonine,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2108.3	Semi standard non polar	33892256
Serylthreonine,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2091.3	Standard non polar	33892256
Serylthreonine,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N[Si](C)(C)C)[Si](C)(C)C	1998.5	Semi standard non polar	33892256
Serylthreonine,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N[Si](C)(C)C)[Si](C)(C)C	2022.6	Standard non polar	33892256
Serylthreonine,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2091.7	Semi standard non polar	33892256
Serylthreonine,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2089.1	Standard non polar	33892256
Serylthreonine,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2102.9	Semi standard non polar	33892256
Serylthreonine,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2130.8	Standard non polar	33892256
Serylthreonine,4TMS,isomer #8	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	1978.1	Semi standard non polar	33892256
Serylthreonine,4TMS,isomer #8	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2048.0	Standard non polar	33892256
Serylthreonine,4TMS,isomer #9	C[C@@H](O)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2085.4	Semi standard non polar	33892256
Serylthreonine,4TMS,isomer #9	C[C@@H](O)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2090.0	Standard non polar	33892256
Serylthreonine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2043.7	Semi standard non polar	33892256
Serylthreonine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2103.2	Standard non polar	33892256
Serylthreonine,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2115.1	Semi standard non polar	33892256
Serylthreonine,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2140.9	Standard non polar	33892256
Serylthreonine,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2148.5	Semi standard non polar	33892256
Serylthreonine,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2182.6	Standard non polar	33892256
Serylthreonine,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2147.5	Semi standard non polar	33892256
Serylthreonine,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2174.7	Standard non polar	33892256
Serylthreonine,5TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2126.4	Semi standard non polar	33892256
Serylthreonine,5TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2178.8	Standard non polar	33892256
Serylthreonine,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2210.9	Semi standard non polar	33892256
Serylthreonine,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2231.6	Standard non polar	33892256
Serylthreonine,1TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N)CO)C(=O)O	2145.1	Semi standard non polar	33892256
Serylthreonine,1TBDMS,isomer #2	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)C(=O)O	2109.0	Semi standard non polar	33892256
Serylthreonine,1TBDMS,isomer #3	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CO)C(=O)O[Si](C)(C)C(C)(C)C	2117.0	Semi standard non polar	33892256
Serylthreonine,1TBDMS,isomer #4	C[C@@H](O)[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)C(=O)O	2159.4	Semi standard non polar	33892256
Serylthreonine,1TBDMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2100.1	Semi standard non polar	33892256
Serylthreonine,2TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)C(=O)O	2344.5	Semi standard non polar	33892256
Serylthreonine,2TBDMS,isomer #10	C[C@@H](O)[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	2386.0	Semi standard non polar	33892256
Serylthreonine,2TBDMS,isomer #11	C[C@@H](O)[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	2506.0	Semi standard non polar	33892256
Serylthreonine,2TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N)CO)C(=O)O[Si](C)(C)C(C)(C)C	2346.8	Semi standard non polar	33892256
Serylthreonine,2TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)C(=O)O	2401.7	Semi standard non polar	33892256
Serylthreonine,2TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2357.3	Semi standard non polar	33892256
Serylthreonine,2TBDMS,isomer #5	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2332.8	Semi standard non polar	33892256
Serylthreonine,2TBDMS,isomer #6	C[C@@H](O)[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2359.8	Semi standard non polar	33892256
Serylthreonine,2TBDMS,isomer #7	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2333.4	Semi standard non polar	33892256
Serylthreonine,2TBDMS,isomer #8	C[C@@H](O)[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2390.5	Semi standard non polar	33892256
Serylthreonine,2TBDMS,isomer #9	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2317.3	Semi standard non polar	33892256
Serylthreonine,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2587.8	Semi standard non polar	33892256
Serylthreonine,3TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2621.0	Semi standard non polar	33892256
Serylthreonine,3TBDMS,isomer #11	C[C@@H](O)[C@H](NC(=O)[C@H](CO[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	2745.6	Semi standard non polar	33892256
Serylthreonine,3TBDMS,isomer #12	C[C@@H](O)[C@@H](C(=O)O[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	2610.9	Semi standard non polar	33892256
Serylthreonine,3TBDMS,isomer #13	C[C@@H](O)[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[Si](C)(C)C(C)(C)C	2751.6	Semi standard non polar	33892256
Serylthreonine,3TBDMS,isomer #14	C[C@@H](O)[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	2723.7	Semi standard non polar	33892256
Serylthreonine,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2622.2	Semi standard non polar	33892256
Serylthreonine,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2601.3	Semi standard non polar	33892256
Serylthreonine,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2632.8	Semi standard non polar	33892256
Serylthreonine,3TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2578.8	Semi standard non polar	33892256
Serylthreonine,3TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[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	2652.5	Semi standard non polar	33892256
Serylthreonine,3TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[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	2775.6	Semi standard non polar	33892256
Serylthreonine,3TBDMS,isomer #8	C[C@@H](O)[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2594.5	Semi standard non polar	33892256
Serylthreonine,3TBDMS,isomer #9	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2564.8	Semi standard non polar	33892256
Serylthreonine,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2848.3	Semi standard non polar	33892256
Serylthreonine,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2745.9	Standard non polar	33892256
Serylthreonine,4TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2958.8	Semi standard non polar	33892256
Serylthreonine,4TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2841.4	Standard non polar	33892256
Serylthreonine,4TBDMS,isomer #11	C[C@@H](O)[C@@H](C(=O)O[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	2922.4	Semi standard non polar	33892256
Serylthreonine,4TBDMS,isomer #11	C[C@@H](O)[C@@H](C(=O)O[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	2841.5	Standard non polar	33892256
Serylthreonine,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2814.9	Semi standard non polar	33892256
Serylthreonine,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2759.1	Standard non polar	33892256
Serylthreonine,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2866.5	Semi standard non polar	33892256
Serylthreonine,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2770.3	Standard non polar	33892256
Serylthreonine,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CO[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	3018.2	Semi standard non polar	33892256
Serylthreonine,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CO[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	2794.3	Standard non polar	33892256
Serylthreonine,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[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	2855.4	Semi standard non polar	33892256
Serylthreonine,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[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	2764.3	Standard non polar	33892256
Serylthreonine,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[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[Si](C)(C)C(C)(C)C	2993.1	Semi standard non polar	33892256
Serylthreonine,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[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[Si](C)(C)C(C)(C)C	2805.7	Standard non polar	33892256
Serylthreonine,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[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	2982.8	Semi standard non polar	33892256
Serylthreonine,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[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	2833.2	Standard non polar	33892256
Serylthreonine,4TBDMS,isomer #8	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2817.3	Semi standard non polar	33892256
Serylthreonine,4TBDMS,isomer #8	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2783.2	Standard non polar	33892256
Serylthreonine,4TBDMS,isomer #9	C[C@@H](O)[C@H](NC(=O)[C@H](CO[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	2982.7	Semi standard non polar	33892256
Serylthreonine,4TBDMS,isomer #9	C[C@@H](O)[C@H](NC(=O)[C@H](CO[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	2806.2	Standard non polar	33892256
Serylthreonine,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3059.4	Semi standard non polar	33892256
Serylthreonine,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2971.5	Standard non polar	33892256
Serylthreonine,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CO[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	3219.7	Semi standard non polar	33892256
Serylthreonine,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CO[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	2997.8	Standard non polar	33892256
Serylthreonine,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3218.3	Semi standard non polar	33892256
Serylthreonine,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3036.1	Standard non polar	33892256
Serylthreonine,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[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	3189.4	Semi standard non polar	33892256
Serylthreonine,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[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	3047.6	Standard non polar	33892256
Serylthreonine,5TBDMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3168.9	Semi standard non polar	33892256
Serylthreonine,5TBDMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3050.3	Standard non polar	33892256
Serylthreonine,6TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3455.6	Semi standard non polar	33892256
Serylthreonine,6TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3251.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Serylthreonine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Serylthreonine 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 - Serylthreonine 10V, Positive-QTOF	splash10-01p9-4910000000-e69af7ff33354bb7d82c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylthreonine 20V, Positive-QTOF	splash10-03kl-9800000000-e1fd5cf7093a4e72c180	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylthreonine 40V, Positive-QTOF	splash10-01ox-9300000000-51111c29e9d58d7d48a2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylthreonine 10V, Negative-QTOF	splash10-0bt9-0920000000-3f9ef079ddbe789a766a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylthreonine 20V, Negative-QTOF	splash10-08gu-2900000000-c54eb99789353fbedc61	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylthreonine 40V, Negative-QTOF	splash10-0r6u-9200000000-e2b1f0e48dac8d023ec2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylthreonine 10V, Positive-QTOF	splash10-08g0-9740000000-670fd3156314e08e22d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylthreonine 20V, Positive-QTOF	splash10-03di-9200000000-49983fbcc89daa8e931b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylthreonine 40V, Positive-QTOF	splash10-03du-9000000000-44f4c639be9a8b44d134	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylthreonine 10V, Negative-QTOF	splash10-0a4r-3690000000-00795b673898f5d2d18b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylthreonine 20V, Negative-QTOF	splash10-0f6x-9400000000-327571e3c170aa2d266e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylthreonine 40V, Negative-QTOF	splash10-0a4i-9000000000-2ac4fc70fc0820e6d38b	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

FDB112056

KNApSAcK ID

Not Available

Chemspider ID

76963298

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54027404

PDB ID

Not Available

ChEBI ID

141393

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

Ju T, Cummings RD: A unique molecular chaperone Cosmc required for activity of the mammalian core 1 beta 3-galactosyltransferase. Proc Natl Acad Sci U S A. 2002 Dec 24;99(26):16613-8. Epub 2002 Dec 3. [PubMed:12464682 ]
Shet MS, Fisher CW, Tremblay Y, Belanger A, Conley AJ, Mason JI, Estabrook RW: Comparison of the 17 alpha-hydroxylase/C17,20-lyase activities of porcine, guinea pig and bovine P450c17 using purified recombinant fusion proteins containing P450c17 linked to NADPH-P450 reductase. Drug Metab Rev. 2007;39(2-3):289-307. [PubMed:17786622 ]
Ford DJ, Essex A, Spalding TA, Burstein ES, Ellis J: Homologous mutations near the junction of the sixth transmembrane domain and the third extracellular loop lead to constitutive activity and enhanced agonist affinity at all muscarinic receptor subtypes. J Pharmacol Exp Ther. 2002 Mar;300(3):810-7. [PubMed:11861785 ]

Showing metabocard for Serylthreonine (HMDB0029049)

MOL for HMDB0029049 (Serylthreonine)

3D MOL for HMDB0029049 (Serylthreonine)

3D SDF for HMDB0029049 (Serylthreonine)

3D-SDF for HMDB0029049 (Serylthreonine)

PDB for HMDB0029049 (Serylthreonine)

3D PDB for HMDB0029049 (Serylthreonine)

SMILES for HMDB0029049 (Serylthreonine)

INCHI for HMDB0029049 (Serylthreonine)

Structure for HMDB0029049 (Serylthreonine)

3D Structure for HMDB0029049 (Serylthreonine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra