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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:34 UTC

Update Date

2021-09-14 15:19:02 UTC

HMDB ID

HMDB0029070

Secondary Accession Numbers

HMDB29070

Metabolite Identification

Common Name

Threonylserine

Description

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

Structure

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


  Mrv1652304062014162D          

 14 13  0  0  0  0            999 V2000
10051.016510051.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10051.733810051.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10052.448410051.1878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10053.163010051.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10053.877810051.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10053.163010052.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10050.302810051.5998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10049.587210051.1878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10048.873510051.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.587210050.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10050.302810052.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10051.016510050.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10052.448410050.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10053.164710049.9489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  0  0  0
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029070

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
GXDLGHLJTHMDII-WISUUJSJSA-N

> <FORMULA>
C7H14N2O5

> <MOLECULAR_WEIGHT>
206.198

> <EXACT_MASS>
206.090271559

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.345968262584563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.15

> <JCHEM_LOGP>
-5.058436787824938

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.600159011287726

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4080423564277065

> <JCHEM_PKA_STRONGEST_BASIC>
7.922057349205807

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
45.300900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8761.8978762.217   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8763.2368762.986   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8764.5708762.217   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8765.9048762.986   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8767.2398762.217   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8765.9048764.526   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8760.5658762.986   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8759.2298762.217   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8757.8978762.986   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8759.2298760.677   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    8760.5658764.526   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    8761.8978760.677   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8764.5708760.677   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8765.9078759.905   0.000  0.00  0.00           O+0
CONECT    1    2    7   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    1                                                            
CONECT   13    3   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0029070
HETATM    1  C1  UNL     1      -2.178  -1.032   0.947  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.579  -0.082  -0.157  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.869   0.377   0.178  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.648   1.115  -0.215  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.170   2.052  -1.230  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.283   0.753  -0.680  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.100   1.086  -1.857  1.00  0.00           O  
HETATM    8  N2  UNL     1       0.653   0.046   0.109  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.951  -0.260  -0.433  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.060   0.388   0.373  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.042  -0.050   1.690  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.183  -1.729  -0.522  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.261  -2.480  -0.132  1.00  0.00           O  
HETATM   14  O5  UNL     1       3.355  -2.236  -1.010  1.00  0.00           O  
HETATM   15  H1  UNL     1      -1.814  -0.508   1.835  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.027  -1.704   1.229  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.384  -1.707   0.574  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.661  -0.583  -1.128  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.940   0.540   1.159  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.555   1.652   0.733  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.973   2.598  -0.852  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.469   1.542  -2.079  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.399  -0.233   1.064  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.011   0.139  -1.461  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.013   1.479   0.266  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.025   0.049  -0.095  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.220   0.734   2.273  1.00  0.00           H  
HETATM   28  H14 UNL     1       4.277  -1.946  -0.659  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19
CONECT    4    5    6   20
CONECT    5   21   22
CONECT    6    7    7    8
CONECT    8    9   23
CONECT    9   10   12   24
CONECT   10   11   25   26
CONECT   11   27
CONECT   12   13   13   14
CONECT   14   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
H-THR-Ser-OH	ChEBI
L-THR-L-Ser	ChEBI
T-S	ChEBI
TS	ChEBI
L-Threoninyl-L-serine	HMDB
L-Threonyl-L-serine	HMDB
N-L-Threoninyl-L-serine	HMDB
N-L-Threonyl-L-serine	HMDB
N-Threoninylserine	HMDB
N-Threonylserine	HMDB
T-S Dipeptide	HMDB
TS Dipeptide	HMDB
THR-Ser	HMDB
Threonine serine dipeptide	HMDB
Threonine-serine dipeptide	HMDB
Threoninyl-serine	HMDB
Threoninylserine	HMDB
Threonyl-serine	HMDB
Threonylserine	ChEBI

Chemical Formula

C₇H₁₄N₂O₅

Average Molecular Weight

206.198

Monoisotopic Molecular Weight

206.090271559

IUPAC Name

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

Traditional Name

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

CAS Registry Number

61043-86-5

SMILES

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

InChI Identifier

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

InChI Key

GXDLGHLJTHMDII-WISUUJSJSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73664 )

Ontology

Not Available

Endogenous (HMDB: HMDB0029070)

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	-5.06	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	77.4 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-5.1	ChemAxon
logS	-0.43	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	7.92	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	19.35 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]+	151.46	30932474
DeepCCS	[M-H]-	149.064	30932474
DeepCCS	[M-2H]-	182.314	30932474
DeepCCS	[M+Na]+	157.373	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.	1.13 minutes	32390414
Predicted by Siyang on May 30, 2022	10.207 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.92 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	429.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	467.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	295.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	30.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	72.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	322.5 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	231.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	874.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	602.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	45.5 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	726.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	190.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	280.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	693.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	562.9 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	408.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Threonylserine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO)C(O)=O	3176.1	Standard polar	33892256
Threonylserine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO)C(O)=O	1765.3	Standard non polar	33892256
Threonylserine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO)C(O)=O	2087.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Threonylserine,1TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CO)C(=O)O	1878.9	Semi standard non polar	33892256
Threonylserine,1TMS,isomer #2	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O	1857.2	Semi standard non polar	33892256
Threonylserine,1TMS,isomer #3	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	1872.8	Semi standard non polar	33892256
Threonylserine,1TMS,isomer #4	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO)C(=O)O	1885.4	Semi standard non polar	33892256
Threonylserine,1TMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	1855.0	Semi standard non polar	33892256
Threonylserine,2TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O	1893.8	Semi standard non polar	33892256
Threonylserine,2TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2038.4	Semi standard non polar	33892256
Threonylserine,2TMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	1913.9	Semi standard non polar	33892256
Threonylserine,2TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	1922.2	Semi standard non polar	33892256
Threonylserine,2TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO)C(=O)O	1951.8	Semi standard non polar	33892256
Threonylserine,2TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	1896.6	Semi standard non polar	33892256
Threonylserine,2TMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	1874.8	Semi standard non polar	33892256
Threonylserine,2TMS,isomer #6	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O	1919.7	Semi standard non polar	33892256
Threonylserine,2TMS,isomer #7	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1890.6	Semi standard non polar	33892256
Threonylserine,2TMS,isomer #8	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	1941.8	Semi standard non polar	33892256
Threonylserine,2TMS,isomer #9	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1855.8	Semi standard non polar	33892256
Threonylserine,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	1938.3	Semi standard non polar	33892256
Threonylserine,3TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2070.0	Semi standard non polar	33892256
Threonylserine,3TMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1956.3	Semi standard non polar	33892256
Threonylserine,3TMS,isomer #12	C[C@@H](O)[C@@H](C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2067.0	Semi standard non polar	33892256
Threonylserine,3TMS,isomer #13	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1935.2	Semi standard non polar	33892256
Threonylserine,3TMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2037.7	Semi standard non polar	33892256
Threonylserine,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O	1975.5	Semi standard non polar	33892256
Threonylserine,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1940.5	Semi standard non polar	33892256
Threonylserine,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	1993.6	Semi standard non polar	33892256
Threonylserine,3TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1925.5	Semi standard non polar	33892256
Threonylserine,3TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2099.8	Semi standard non polar	33892256
Threonylserine,3TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	1954.1	Semi standard non polar	33892256
Threonylserine,3TMS,isomer #8	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	1959.0	Semi standard non polar	33892256
Threonylserine,3TMS,isomer #9	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1914.9	Semi standard non polar	33892256
Threonylserine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2021.7	Semi standard non polar	33892256
Threonylserine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2010.7	Standard non polar	33892256
Threonylserine,4TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2106.8	Semi standard non polar	33892256
Threonylserine,4TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2142.3	Standard non polar	33892256
Threonylserine,4TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2081.2	Semi standard non polar	33892256
Threonylserine,4TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2119.1	Standard non polar	33892256
Threonylserine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1982.2	Semi standard non polar	33892256
Threonylserine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2065.2	Standard non polar	33892256
Threonylserine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2118.4	Semi standard non polar	33892256
Threonylserine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2097.5	Standard non polar	33892256
Threonylserine,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1999.4	Semi standard non polar	33892256
Threonylserine,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2047.7	Standard non polar	33892256
Threonylserine,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2112.2	Semi standard non polar	33892256
Threonylserine,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2078.4	Standard non polar	33892256
Threonylserine,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1990.1	Semi standard non polar	33892256
Threonylserine,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2034.3	Standard non polar	33892256
Threonylserine,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2103.8	Semi standard non polar	33892256
Threonylserine,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2145.3	Standard non polar	33892256
Threonylserine,4TMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2071.2	Semi standard non polar	33892256
Threonylserine,4TMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2095.5	Standard non polar	33892256
Threonylserine,4TMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1977.1	Semi standard non polar	33892256
Threonylserine,4TMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2024.1	Standard non polar	33892256
Threonylserine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2130.3	Semi standard non polar	33892256
Threonylserine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2135.7	Standard non polar	33892256
Threonylserine,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2030.0	Semi standard non polar	33892256
Threonylserine,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2093.4	Standard non polar	33892256
Threonylserine,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2160.2	Semi standard non polar	33892256
Threonylserine,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2185.6	Standard non polar	33892256
Threonylserine,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2150.8	Semi standard non polar	33892256
Threonylserine,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2176.4	Standard non polar	33892256
Threonylserine,5TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2146.1	Semi standard non polar	33892256
Threonylserine,5TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2177.9	Standard non polar	33892256
Threonylserine,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2212.6	Semi standard non polar	33892256
Threonylserine,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2229.8	Standard non polar	33892256
Threonylserine,1TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CO)C(=O)O	2143.9	Semi standard non polar	33892256
Threonylserine,1TBDMS,isomer #2	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O	2107.4	Semi standard non polar	33892256
Threonylserine,1TBDMS,isomer #3	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C	2120.7	Semi standard non polar	33892256
Threonylserine,1TBDMS,isomer #4	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)O	2145.6	Semi standard non polar	33892256
Threonylserine,1TBDMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	2101.1	Semi standard non polar	33892256
Threonylserine,2TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O	2360.5	Semi standard non polar	33892256
Threonylserine,2TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2501.4	Semi standard non polar	33892256
Threonylserine,2TBDMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	2382.0	Semi standard non polar	33892256
Threonylserine,2TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C	2382.6	Semi standard non polar	33892256
Threonylserine,2TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)O	2403.2	Semi standard non polar	33892256
Threonylserine,2TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	2366.2	Semi standard non polar	33892256
Threonylserine,2TBDMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2327.4	Semi standard non polar	33892256
Threonylserine,2TBDMS,isomer #6	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O	2361.6	Semi standard non polar	33892256
Threonylserine,2TBDMS,isomer #7	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2355.2	Semi standard non polar	33892256
Threonylserine,2TBDMS,isomer #8	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C	2390.4	Semi standard non polar	33892256
Threonylserine,2TBDMS,isomer #9	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2330.1	Semi standard non polar	33892256
Threonylserine,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2594.7	Semi standard non polar	33892256
Threonylserine,3TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CO[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	2744.3	Semi standard non polar	33892256
Threonylserine,3TBDMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2625.6	Semi standard non polar	33892256
Threonylserine,3TBDMS,isomer #12	C[C@@H](O)[C@@H](C(=O)N[C@@H](CO)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	2750.8	Semi standard non polar	33892256
Threonylserine,3TBDMS,isomer #13	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2619.9	Semi standard non polar	33892256
Threonylserine,3TBDMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N([C@@H](CO)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	2723.0	Semi standard non polar	33892256
Threonylserine,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O	2621.2	Semi standard non polar	33892256
Threonylserine,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2619.1	Semi standard non polar	33892256
Threonylserine,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C	2630.9	Semi standard non polar	33892256
Threonylserine,3TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2596.2	Semi standard non polar	33892256
Threonylserine,3TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2768.8	Semi standard non polar	33892256
Threonylserine,3TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	2643.0	Semi standard non polar	33892256
Threonylserine,3TBDMS,isomer #8	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2593.3	Semi standard non polar	33892256
Threonylserine,3TBDMS,isomer #9	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2575.7	Semi standard non polar	33892256
Threonylserine,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2849.0	Semi standard non polar	33892256
Threonylserine,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2741.5	Standard non polar	33892256
Threonylserine,4TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N([C@@H](CO[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	2963.8	Semi standard non polar	33892256
Threonylserine,4TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N([C@@H](CO[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	2842.1	Standard non polar	33892256
Threonylserine,4TBDMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N([C@@H](CO)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	2929.7	Semi standard non polar	33892256
Threonylserine,4TBDMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N([C@@H](CO)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	2851.8	Standard non polar	33892256
Threonylserine,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2835.5	Semi standard non polar	33892256
Threonylserine,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2807.8	Standard non polar	33892256
Threonylserine,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CO[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	3004.4	Semi standard non polar	33892256
Threonylserine,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CO[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	2787.2	Standard non polar	33892256
Threonylserine,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2867.1	Semi standard non polar	33892256
Threonylserine,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2766.6	Standard non polar	33892256
Threonylserine,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CO)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	3006.0	Semi standard non polar	33892256
Threonylserine,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CO)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	2790.1	Standard non polar	33892256
Threonylserine,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2849.7	Semi standard non polar	33892256
Threonylserine,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2777.9	Standard non polar	33892256
Threonylserine,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CO)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	2980.7	Semi standard non polar	33892256
Threonylserine,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2831.7	Standard non polar	33892256
Threonylserine,4TBDMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N[C@@H](CO[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	2973.7	Semi standard non polar	33892256
Threonylserine,4TBDMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N[C@@H](CO[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	2810.2	Standard non polar	33892256
Threonylserine,4TBDMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2832.6	Semi standard non polar	33892256
Threonylserine,4TBDMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2775.9	Standard non polar	33892256
Threonylserine,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CO[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	3225.6	Semi standard non polar	33892256
Threonylserine,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CO[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	2987.5	Standard non polar	33892256
Threonylserine,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3070.3	Semi standard non polar	33892256
Threonylserine,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2971.1	Standard non polar	33892256
Threonylserine,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CO[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	3222.8	Semi standard non polar	33892256
Threonylserine,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CO[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	3032.8	Standard non polar	33892256
Threonylserine,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CO)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	3201.6	Semi standard non polar	33892256
Threonylserine,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CO)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	3051.6	Standard non polar	33892256
Threonylserine,5TBDMS,isomer #5	C[C@@H](O)[C@@H](C(=O)N([C@@H](CO[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	3171.5	Semi standard non polar	33892256
Threonylserine,5TBDMS,isomer #5	C[C@@H](O)[C@@H](C(=O)N([C@@H](CO[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	3060.2	Standard non polar	33892256
Threonylserine,6TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CO[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	3465.1	Semi standard non polar	33892256
Threonylserine,6TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CO[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	3256.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylserine GC-MS (TBDMS_3_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylserine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylserine GC-MS ("Threonylserine,3TBDMS,#11" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Threonylserine 10V, Negative-QTOF	splash10-0kg9-4930000000-5af5b9a5c65465f53740	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylserine 20V, Negative-QTOF	splash10-00di-9200000000-bf709fb19044b9c26e6c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylserine 40V, Negative-QTOF	splash10-006x-9000000000-92c430260901bb77bf69	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylserine 10V, Positive-QTOF	splash10-0a4i-9430000000-86be6385a7377e9e348d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylserine 20V, Positive-QTOF	splash10-0bt9-9100000000-19285f9a07f61706a876	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylserine 40V, Positive-QTOF	splash10-0bt9-9100000000-1f7231a6a216f0c96972	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB112076

KNApSAcK ID

Not Available

Chemspider ID

5379086

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7016064

PDB ID

Not Available

ChEBI ID

73664

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

Yan Q, Lennarz WJ: Studies on the function of oligosaccharyl transferase subunits: a glycosylatable photoprobe binds to the luminal domain of Ost1p. Proc Natl Acad Sci U S A. 2002 Dec 10;99(25):15994-9. Epub 2002 Nov 20. [PubMed:12444261 ]
Gomez P, Perez-Martinez P, Marin C, Camargo A, Yubero-Serrano EM, Garcia-Rios A, Rodriguez F, Delgado-Lista J, Perez-Jimenez F, Lopez-Miranda J: APOA1 and APOA4 gene polymorphisms influence the effects of dietary fat on LDL particle size and oxidation in healthy young adults. J Nutr. 2010 Apr;140(4):773-8. doi: 10.3945/jn.109.115964. Epub 2010 Feb 17. [PubMed:20164363 ]

Showing metabocard for Threonylserine (HMDB0029070)

MOL for HMDB0029070 (Threonylserine)

3D MOL for HMDB0029070 (Threonylserine)

3D SDF for HMDB0029070 (Threonylserine)

3D-SDF for HMDB0029070 (Threonylserine)

PDB for HMDB0029070 (Threonylserine)

3D PDB for HMDB0029070 (Threonylserine)

SMILES for HMDB0029070 (Threonylserine)

INCHI for HMDB0029070 (Threonylserine)

Structure for HMDB0029070 (Threonylserine)

3D Structure for HMDB0029070 (Threonylserine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra