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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:18 UTC

Update Date

2021-09-14 15:29:57 UTC

HMDB ID

HMDB0028740

Secondary Accession Numbers

HMDB28740

Metabolite Identification

Common Name

Asparaginyl-Serine

Description

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

Structure

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

  Mrv1652304062013272D          

 15 14  0  0  0  0            999 V2000
    3.9379   -4.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -3.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -4.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -4.3519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -4.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -3.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028740

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC(N)=O)C(=O)NC(CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N3O5/c8-3(1-5(9)12)6(13)10-4(2-11)7(14)15/h3-4,11H,1-2,8H2,(H2,9,12)(H,10,13)(H,14,15)

> <INCHI_KEY>
SONUFGRSSMFHFN-UHFFFAOYSA-N

> <FORMULA>
C7H13N3O5

> <MOLECULAR_WEIGHT>
219.1952

> <EXACT_MASS>
219.085520541

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.128816806459117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-carbamoylpropanamido)-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-3.48

> <JCHEM_LOGP>
-5.875366276304507

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.531299117303647

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3024071688108463

> <JCHEM_PKA_STRONGEST_BASIC>
7.346677753538323

> <JCHEM_POLAR_SURFACE_AREA>
155.73999999999998

> <JCHEM_REFRACTIVITY>
47.196000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-carbamoylpropanamido)-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  N   UNK     0       7.351  -8.415   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.343  -7.251   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.847  -5.795   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.830  -7.542   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.326  -8.997   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.822  -6.377   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.302  -5.504   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       1.806  -8.124   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.863  -8.124   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.871  -9.288   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.383  -8.997   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.367  -6.668   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.359  -5.504   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.879  -6.377   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0028740
HETATM    1  N1  UNL     1       4.741  -0.520   1.154  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.739  -0.675   0.169  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.006  -0.899  -1.046  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.323  -0.566   0.602  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.377  -0.757  -0.579  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.596   0.215  -1.581  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.002  -0.776  -0.025  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.225  -1.631   0.870  1.00  0.00           O  
HETATM    9  N3  UNL     1      -1.034   0.075  -0.420  1.00  0.00           N  
HETATM   10  C5  UNL     1      -2.332  -0.005   0.164  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.772   1.290   0.812  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.794   2.286  -0.162  1.00  0.00           O  
HETATM   13  C7  UNL     1      -3.390  -0.367  -0.814  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.057  -0.559  -2.008  1.00  0.00           O  
HETATM   15  O5  UNL     1      -4.729  -0.510  -0.505  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.816  -1.216   1.914  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.400   0.272   1.131  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.148  -1.303   1.390  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.186   0.448   1.036  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.583  -1.777  -0.969  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.991   1.111  -1.289  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.908  -0.143  -2.498  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.813   0.784  -1.174  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.324  -0.821   0.929  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.795   1.095   1.225  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.102   1.600   1.636  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.134   3.131   0.193  1.00  0.00           H  
HETATM   28  H13 UNL     1      -5.316   0.217  -0.155  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    3    4
CONECT    4    5   18   19
CONECT    5    6    7   20
CONECT    6   21   22
CONECT    7    8    8    9
CONECT    9   10   23
CONECT   10   11   13   24
CONECT   11   12   25   26
CONECT   12   27
CONECT   13   14   14   15
CONECT   15   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Asn-ser	HMDB
Asparagine serine dipeptide	HMDB
Asparagine-serine dipeptide	HMDB
Asparaginylserine	HMDB
L-Asparaginyl-L-serine	HMDB
N-S Dipeptide	HMDB
NS Dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-hydroxypropanoate	HMDB

Chemical Formula

C₇H₁₃N₃O₅

Average Molecular Weight

219.1952

Monoisotopic Molecular Weight

219.085520541

IUPAC Name

2-(2-amino-3-carbamoylpropanamido)-3-hydroxypropanoic acid

Traditional Name

2-(2-amino-3-carbamoylpropanamido)-3-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC(N)=O)C(=O)NC(CO)C(O)=O

InChI Identifier

InChI=1S/C7H13N3O5/c8-3(1-5(9)12)6(13)10-4(2-11)7(14)15/h3-4,11H,1-2,8H2,(H2,9,12)(H,10,13)(H,14,15)

InChI Key

SONUFGRSSMFHFN-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Asparagine or derivatives
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
Amino acid
Secondary carboxylic acid amide
Primary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Alcohol
Amine
Organonitrogen compound
Organooxygen compound
Primary alcohol
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028740)

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	-5.88	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	21.1 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-5.9	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	7.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.74 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	47.2 m³·mol⁻¹	ChemAxon
Polarizability	20.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	148.513	31661259
DarkChem	[M-H]-	149.083	31661259
DeepCCS	[M+H]+	147.998	30932474
DeepCCS	[M-H]-	145.003	30932474
DeepCCS	[M-2H]-	181.37	30932474
DeepCCS	[M+Na]+	156.907	30932474
AllCCS	[M+H]+	146.8	32859911
AllCCS	[M+H-H2O]+	143.3	32859911
AllCCS	[M+NH4]+	149.9	32859911
AllCCS	[M+Na]+	150.9	32859911
AllCCS	[M-H]-	142.9	32859911
AllCCS	[M+Na-2H]-	143.6	32859911
AllCCS	[M+HCOO]-	144.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asparaginyl-Serine	NC(CC(N)=O)C(=O)NC(CO)C(O)=O	2937.8	Standard polar	33892256
Asparaginyl-Serine	NC(CC(N)=O)C(=O)NC(CO)C(O)=O	1858.0	Standard non polar	33892256
Asparaginyl-Serine	NC(CC(N)=O)C(=O)NC(CO)C(O)=O	2513.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asparaginyl-Serine,1TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)C(N)CC(N)=O)C(=O)O	2161.1	Semi standard non polar	33892256
Asparaginyl-Serine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CO)NC(=O)C(N)CC(N)=O	2153.1	Semi standard non polar	33892256
Asparaginyl-Serine,1TMS,isomer #3	C[Si](C)(C)NC(CC(N)=O)C(=O)NC(CO)C(=O)O	2219.4	Semi standard non polar	33892256
Asparaginyl-Serine,1TMS,isomer #4	C[Si](C)(C)NC(=O)CC(N)C(=O)NC(CO)C(=O)O	2254.0	Semi standard non polar	33892256
Asparaginyl-Serine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC(N)=O)C(CO)C(=O)O	2190.3	Semi standard non polar	33892256
Asparaginyl-Serine,2TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)C(N)CC(N)=O)C(=O)O[Si](C)(C)C	2161.9	Semi standard non polar	33892256
Asparaginyl-Serine,2TMS,isomer #10	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C	2264.8	Semi standard non polar	33892256
Asparaginyl-Serine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)CC(N)C(=O)NC(CO)C(=O)O)[Si](C)(C)C	2391.5	Semi standard non polar	33892256
Asparaginyl-Serine,2TMS,isomer #12	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C	2247.0	Semi standard non polar	33892256
Asparaginyl-Serine,2TMS,isomer #2	C[Si](C)(C)NC(CC(N)=O)C(=O)NC(CO[Si](C)(C)C)C(=O)O	2228.8	Semi standard non polar	33892256
Asparaginyl-Serine,2TMS,isomer #3	C[Si](C)(C)NC(=O)CC(N)C(=O)NC(CO[Si](C)(C)C)C(=O)O	2260.1	Semi standard non polar	33892256
Asparaginyl-Serine,2TMS,isomer #4	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2210.9	Semi standard non polar	33892256
Asparaginyl-Serine,2TMS,isomer #5	C[Si](C)(C)NC(CC(N)=O)C(=O)NC(CO)C(=O)O[Si](C)(C)C	2244.1	Semi standard non polar	33892256
Asparaginyl-Serine,2TMS,isomer #6	C[Si](C)(C)NC(=O)CC(N)C(=O)NC(CO)C(=O)O[Si](C)(C)C	2263.0	Semi standard non polar	33892256
Asparaginyl-Serine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2169.6	Semi standard non polar	33892256
Asparaginyl-Serine,2TMS,isomer #8	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CO)C(=O)O	2317.8	Semi standard non polar	33892256
Asparaginyl-Serine,2TMS,isomer #9	C[Si](C)(C)N(C(CC(N)=O)C(=O)NC(CO)C(=O)O)[Si](C)(C)C	2411.0	Semi standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #1	C[Si](C)(C)NC(CC(N)=O)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2226.9	Semi standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #1	C[Si](C)(C)NC(CC(N)=O)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2172.3	Standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CO)NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2420.5	Semi standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CO)NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2247.4	Standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #11	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2243.5	Semi standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #11	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2199.1	Standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CO)NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2359.9	Semi standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CO)NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2246.1	Standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #13	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2218.7	Semi standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #13	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2239.7	Standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #14	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CO)C(=O)O	2423.0	Semi standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #14	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CO)C(=O)O	2272.1	Standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #15	C[Si](C)(C)NC(=O)CC(C(=O)NC(CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2484.8	Semi standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #15	C[Si](C)(C)NC(=O)CC(C(=O)NC(CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2313.5	Standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #16	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C	2308.7	Semi standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #16	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C	2300.0	Standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(CO)C(=O)O	2387.7	Semi standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(CO)C(=O)O	2288.7	Standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(CO)C(=O)O	2328.7	Semi standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(CO)C(=O)O	2318.2	Standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #2	C[Si](C)(C)NC(=O)CC(N)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2242.5	Semi standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #2	C[Si](C)(C)NC(=O)CC(N)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2210.8	Standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #3	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2193.1	Semi standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #3	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2165.7	Standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #4	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(=O)O	2317.0	Semi standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #4	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(=O)O	2293.6	Standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #5	C[Si](C)(C)OCC(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2391.0	Semi standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #5	C[Si](C)(C)OCC(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2274.3	Standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #6	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2270.5	Semi standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #6	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2222.9	Standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #7	C[Si](C)(C)OCC(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2362.9	Semi standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #7	C[Si](C)(C)OCC(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2295.9	Standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #8	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2276.0	Semi standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #8	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2259.2	Standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #9	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CO)C(=O)O[Si](C)(C)C	2305.8	Semi standard non polar	33892256
Asparaginyl-Serine,3TMS,isomer #9	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CO)C(=O)O[Si](C)(C)C	2237.8	Standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #1	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2282.4	Semi standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #1	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2297.3	Standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #10	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2364.5	Semi standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #10	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2364.7	Standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #11	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CO)C(=O)O[Si](C)(C)C	2377.7	Semi standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #11	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CO)C(=O)O[Si](C)(C)C	2326.0	Standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #12	C[Si](C)(C)NC(=O)CC(C(=O)NC(CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2454.3	Semi standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #12	C[Si](C)(C)NC(=O)CC(C(=O)NC(CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2367.1	Standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #13	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2260.2	Semi standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #13	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2309.3	Standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2386.6	Semi standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2329.2	Standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2292.4	Semi standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2353.4	Standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #16	C[Si](C)(C)N(C(=O)CC(C(=O)NC(CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2583.3	Semi standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #16	C[Si](C)(C)N(C(=O)CC(C(=O)NC(CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2406.7	Standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #17	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C	2365.8	Semi standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #17	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C	2396.2	Standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #18	C[Si](C)(C)NC(=O)CC(C(=O)N(C(CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2428.5	Semi standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #18	C[Si](C)(C)NC(=O)CC(C(=O)N(C(CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2421.1	Standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #2	C[Si](C)(C)OCC(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2365.9	Semi standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #2	C[Si](C)(C)OCC(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2297.8	Standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #3	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2228.2	Semi standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #3	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2237.7	Standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #4	C[Si](C)(C)OCC(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2330.2	Semi standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #4	C[Si](C)(C)OCC(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2307.3	Standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #5	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2243.2	Semi standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #5	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2271.0	Standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(=O)O	2381.8	Semi standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(=O)O	2363.2	Standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #7	C[Si](C)(C)NC(=O)CC(C(=O)NC(CO[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2457.9	Semi standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #7	C[Si](C)(C)NC(=O)CC(C(=O)NC(CO[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2401.4	Standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #8	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2302.4	Semi standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #8	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2338.5	Standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #9	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2433.4	Semi standard non polar	33892256
Asparaginyl-Serine,4TMS,isomer #9	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2342.0	Standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #1	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2362.4	Semi standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #1	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2382.4	Standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #10	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2357.6	Semi standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #10	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2418.8	Standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #11	C[Si](C)(C)NC(=O)CC(C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2408.6	Semi standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #11	C[Si](C)(C)NC(=O)CC(C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2437.1	Standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(CO)C(=O)O	2553.6	Semi standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(CO)C(=O)O	2524.1	Standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #2	C[Si](C)(C)NC(=O)CC(C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2398.5	Semi standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #2	C[Si](C)(C)NC(=O)CC(C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2411.4	Standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2267.4	Semi standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2354.8	Standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #4	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2406.4	Semi standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #4	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2365.9	Standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #5	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2341.8	Semi standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #5	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2384.1	Standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #6	C[Si](C)(C)OCC(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2577.5	Semi standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #6	C[Si](C)(C)OCC(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2476.8	Standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #7	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2407.0	Semi standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #7	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2439.3	Standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #8	C[Si](C)(C)NC(=O)CC(C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2466.9	Semi standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #8	C[Si](C)(C)NC(=O)CC(C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2458.0	Standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CO)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2573.4	Semi standard non polar	33892256
Asparaginyl-Serine,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CO)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2452.8	Standard non polar	33892256
Asparaginyl-Serine,6TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2519.3	Semi standard non polar	33892256
Asparaginyl-Serine,6TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2509.6	Standard non polar	33892256
Asparaginyl-Serine,6TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2391.0	Semi standard non polar	33892256
Asparaginyl-Serine,6TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2466.7	Standard non polar	33892256
Asparaginyl-Serine,6TMS,isomer #3	C[Si](C)(C)NC(=O)CC(C(=O)N(C(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	2434.9	Semi standard non polar	33892256
Asparaginyl-Serine,6TMS,isomer #3	C[Si](C)(C)NC(=O)CC(C(=O)N(C(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	2477.9	Standard non polar	33892256
Asparaginyl-Serine,6TMS,isomer #4	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2580.5	Semi standard non polar	33892256
Asparaginyl-Serine,6TMS,isomer #4	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2564.4	Standard non polar	33892256
Asparaginyl-Serine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2543.5	Semi standard non polar	33892256
Asparaginyl-Serine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2552.5	Standard non polar	33892256
Asparaginyl-Serine,7TMS,isomer #1	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2589.2	Semi standard non polar	33892256
Asparaginyl-Serine,7TMS,isomer #1	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2595.9	Standard non polar	33892256
Asparaginyl-Serine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(N)CC(N)=O)C(=O)O	2414.3	Semi standard non polar	33892256
Asparaginyl-Serine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)C(N)CC(N)=O	2423.6	Semi standard non polar	33892256
Asparaginyl-Serine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)NC(CO)C(=O)O	2474.1	Semi standard non polar	33892256
Asparaginyl-Serine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)NC(CO)C(=O)O	2519.8	Semi standard non polar	33892256
Asparaginyl-Serine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(N)=O)C(CO)C(=O)O	2456.5	Semi standard non polar	33892256
Asparaginyl-Serine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(N)CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2666.9	Semi standard non polar	33892256
Asparaginyl-Serine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C	2751.9	Semi standard non polar	33892256
Asparaginyl-Serine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)CC(N)C(=O)NC(CO)C(=O)O)[Si](C)(C)C(C)(C)C	2828.6	Semi standard non polar	33892256
Asparaginyl-Serine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C	2766.0	Semi standard non polar	33892256
Asparaginyl-Serine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O	2701.0	Semi standard non polar	33892256
Asparaginyl-Serine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O	2731.7	Semi standard non polar	33892256
Asparaginyl-Serine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	2689.7	Semi standard non polar	33892256
Asparaginyl-Serine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)NC(CO)C(=O)O[Si](C)(C)C(C)(C)C	2715.9	Semi standard non polar	33892256
Asparaginyl-Serine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)NC(CO)C(=O)O[Si](C)(C)C(C)(C)C	2745.4	Semi standard non polar	33892256
Asparaginyl-Serine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	2682.9	Semi standard non polar	33892256
Asparaginyl-Serine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CO)C(=O)O	2807.7	Semi standard non polar	33892256
Asparaginyl-Serine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(CC(N)=O)C(=O)NC(CO)C(=O)O)[Si](C)(C)C(C)(C)C	2843.8	Semi standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2908.8	Semi standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2758.6	Standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3067.1	Semi standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2787.0	Standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2934.2	Semi standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2755.7	Standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3030.8	Semi standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2815.7	Standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2930.4	Semi standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2795.5	Standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CO)C(=O)O	3107.4	Semi standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CO)C(=O)O	2820.5	Standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3147.3	Semi standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2816.6	Standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C	3016.2	Semi standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C	2787.0	Standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO)C(=O)O	3047.5	Semi standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO)C(=O)O	2792.8	Standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO)C(=O)O	3017.8	Semi standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO)C(=O)O	2823.9	Standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2911.8	Semi standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2789.2	Standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	2888.8	Semi standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	2753.3	Standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O	2985.2	Semi standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O	2809.0	Standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3041.0	Semi standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2815.7	Standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2943.6	Semi standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2759.4	Standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3012.8	Semi standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2855.0	Standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2955.0	Semi standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2787.3	Standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CO)C(=O)O[Si](C)(C)C(C)(C)C	3001.4	Semi standard non polar	33892256
Asparaginyl-Serine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CO)C(=O)O[Si](C)(C)C(C)(C)C	2766.2	Standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3163.3	Semi standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2975.0	Standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3219.0	Semi standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3023.2	Standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CO)C(=O)O[Si](C)(C)C(C)(C)C	3279.8	Semi standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CO)C(=O)O[Si](C)(C)C(C)(C)C	3014.7	Standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(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	3345.4	Semi standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(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	3020.7	Standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3167.5	Semi standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2988.4	Standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3258.2	Semi standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3019.0	Standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3195.9	Semi standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3042.3	Standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)CC(C(=O)NC(CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3415.1	Semi standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)CC(C(=O)NC(CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3078.9	Standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C	3264.9	Semi standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C	3049.3	Standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(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	3304.9	Semi standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(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	3047.3	Standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(CC(N)=O)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	3260.0	Semi standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(CC(N)=O)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	3007.8	Standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(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	3137.2	Semi standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(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	2970.2	Standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(N)CC(=O)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	3215.7	Semi standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(N)CC(=O)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	3025.9	Standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(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	3126.9	Semi standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(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	2987.2	Standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O	3269.1	Semi standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O	3044.9	Standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(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	3321.7	Semi standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(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	3044.2	Standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3177.5	Semi standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2986.6	Standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3264.5	Semi standard non polar	33892256
Asparaginyl-Serine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3005.9	Standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3450.8	Semi standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3208.5	Standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3441.7	Semi standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3250.6	Standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(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	3481.3	Semi standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(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	3250.9	Standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)N([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)C(CO)C(=O)O	3588.8	Semi standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)N([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)C(CO)C(=O)O	3306.9	Standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(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	3514.6	Semi standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(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	3214.0	Standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(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	3342.5	Semi standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(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	3169.3	Standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3475.5	Semi standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3215.6	Standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3415.5	Semi standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3230.2	Standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(CC(=O)N([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)C(=O)O	3601.8	Semi standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(CC(=O)N([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)C(=O)O	3287.2	Standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3457.3	Semi standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3240.7	Standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(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	3507.3	Semi standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(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	3241.0	Standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)C(CC(=O)N([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	3611.4	Semi standard non polar	33892256
Asparaginyl-Serine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)C(CC(=O)N([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	3268.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Serine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-9410000000-63035dc4c4081a381b96	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Serine GC-MS (2 TMS) - 70eV, Positive	splash10-0r73-6913000000-a6c7f230a1937374ecba	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Serine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Serine 10V, Positive-QTOF	splash10-0uki-3490000000-43df0b11710fdb624931	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Serine 20V, Positive-QTOF	splash10-0079-9510000000-80df4cacd7169ce0dd22	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Serine 40V, Positive-QTOF	splash10-0076-9000000000-51a2f852bf3eef249abd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Serine 10V, Negative-QTOF	splash10-0gb9-0790000000-b40c2208d92f071420df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Serine 20V, Negative-QTOF	splash10-0k9f-5920000000-a514f29b7f040f063f47	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Serine 40V, Negative-QTOF	splash10-0006-9200000000-74a92c4b3cfc476fef3f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Serine 10V, Positive-QTOF	splash10-0pi0-5890000000-756d26c812a0446d048c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Serine 20V, Positive-QTOF	splash10-00dr-9300000000-56293944be01508464a2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Serine 40V, Positive-QTOF	splash10-03k9-9200000000-2f9d297ef0f55a2c6507	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Serine 10V, Negative-QTOF	splash10-014i-0690000000-dd0c85a798c60505d28c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Serine 20V, Negative-QTOF	splash10-00di-9300000000-dbc5af72137007265e09	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Serine 40V, Negative-QTOF	splash10-0006-9100000000-b8392107284316cbeddc	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB111796

KNApSAcK ID

Not Available

Chemspider ID

16568266

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218185

PDB ID

Not Available

ChEBI ID

168921

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

Yingzhong Y, Droma Y, Guoen J, Zhenzhong B, Lan M, Haixia Y, Yue C, Kubo K, Rili G: Molecular cloning of hemoglobin alpha-chain gene from Pantholops hodgsonii, a hypoxic tolerance species. J Biochem Mol Biol. 2007 May 31;40(3):426-31. [PubMed:17562295 ]

Showing metabocard for Asparaginyl-Serine (HMDB0028740)

MOL for HMDB0028740 (Asparaginyl-Serine)

3D MOL for HMDB0028740 (Asparaginyl-Serine)

3D SDF for HMDB0028740 (Asparaginyl-Serine)

3D-SDF for HMDB0028740 (Asparaginyl-Serine)

PDB for HMDB0028740 (Asparaginyl-Serine)

3D PDB for HMDB0028740 (Asparaginyl-Serine)

SMILES for HMDB0028740 (Asparaginyl-Serine)

INCHI for HMDB0028740 (Asparaginyl-Serine)

Structure for HMDB0028740 (Asparaginyl-Serine)

3D Structure for HMDB0028740 (Asparaginyl-Serine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra