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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:23 UTC

Update Date

2021-09-14 15:29:57 UTC

HMDB ID

HMDB0028762

Secondary Accession Numbers

HMDB28762

Metabolite Identification

Common Name

Aspartyl-Serine

Description

Aspartyl-Serine is a dipeptide composed of aspartate 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


  Mrv1652304062013312D          

 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 O   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>
HMDB0028762

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O6/c8-3(1-5(11)12)6(13)9-4(2-10)7(14)15/h3-4,10H,1-2,8H2,(H,9,13)(H,11,12)(H,14,15)

> <INCHI_KEY>
DWBZEJHQQIURML-UHFFFAOYSA-N

> <FORMULA>
C7H12N2O6

> <MOLECULAR_WEIGHT>
220.18

> <EXACT_MASS>
220.069536126

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.62270036146531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-3-[(1-carboxy-2-hydroxyethyl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
-3.59

> <JCHEM_LOGP>
-5.320275581351348

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6368713786826943

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9093222927672633

> <JCHEM_PKA_STRONGEST_BASIC>
8.526101769202382

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
45.3738

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-3-[(1-carboxy-2-hydroxyethyl)carbamoyl]propanoic 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  O   UNK     0       1.806  -8.124   0.000  0.00  0.00           O+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    HMDB0028762
HETATM    1  N1  UNL     1      -1.569  -0.581  -2.175  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.870  -0.765  -0.787  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.954   0.229  -0.385  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.311   0.089   1.035  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.705  -0.974   1.568  1.00  0.00           O  
HETATM    6  O2  UNL     1      -3.213   1.201   1.872  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.694  -0.613   0.099  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.857  -0.798   1.327  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.595  -0.271  -0.365  1.00  0.00           N  
HETATM   10  C5  UNL     1       1.741  -0.116   0.487  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.875  -1.070   0.105  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.967  -0.896   0.949  1.00  0.00           O  
HETATM   13  C7  UNL     1       2.253   1.269   0.389  1.00  0.00           C  
HETATM   14  O5  UNL     1       1.667   2.071  -0.380  1.00  0.00           O  
HETATM   15  O6  UNL     1       3.350   1.648   1.138  1.00  0.00           O  
HETATM   16  H1  UNL     1      -0.762  -1.097  -2.535  1.00  0.00           H  
HETATM   17  H2  UNL     1      -1.732   0.362  -2.550  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.277  -1.789  -0.651  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.861   0.058  -1.021  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.611   1.260  -0.615  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.326   2.116   1.489  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.688  -0.126  -1.416  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.440  -0.310   1.542  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.540  -2.133   0.173  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.193  -0.911  -0.951  1.00  0.00           H  
HETATM   26  H11 UNL     1       4.710  -0.426   0.469  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.723   2.572   1.190  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    7   18
CONECT    3    4   19   20
CONECT    4    5    5    6
CONECT    6   21
CONECT    7    8    8    9
CONECT    9   10   22
CONECT   10   11   13   23
CONECT   11   12   24   25
CONECT   12   26
CONECT   13   14   14   15
CONECT   15   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Asp-ser	HMDB
Aspartate serine dipeptide	HMDB
Aspartate-serine dipeptide	HMDB
Aspartylserine	HMDB
D-S Dipeptide	HMDB
DS Dipeptide	HMDB
L-Aspartyl-L-serine	HMDB
3-Amino-3-[(1-carboxy-2-hydroxyethyl)-C-hydroxycarbonimidoyl]propanoate	HMDB

Chemical Formula

C₇H₁₂N₂O₆

Average Molecular Weight

220.18

Monoisotopic Molecular Weight

220.069536126

IUPAC Name

3-amino-3-[(1-carboxy-2-hydroxyethyl)carbamoyl]propanoic acid

Traditional Name

3-amino-3-[(1-carboxy-2-hydroxyethyl)carbamoyl]propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C7H12N2O6/c8-3(1-5(11)12)6(13)9-4(2-10)7(14)15/h3-4,10H,1-2,8H2,(H,9,13)(H,11,12)(H,14,15)

InChI Key

DWBZEJHQQIURML-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
Aspartic acid 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
Dicarboxylic acid or derivatives
Fatty amide
Hydroxy acid
Fatty acyl
Fatty acid
N-acyl-amine
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Organic oxygen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Alcohol
Amine
Primary amine
Primary alcohol
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-5.15	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	28.5 g/L	ALOGPS
logP	-3.6	ALOGPS
logP	-5.3	ChemAxon
logS	-0.89	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	8.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.95 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	45.37 m³·mol⁻¹	ChemAxon
Polarizability	19.62 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]+	148.584	31661259
DarkChem	[M-H]-	148.769	31661259
DeepCCS	[M+H]+	146.78	30932474
DeepCCS	[M-H]-	143.764	30932474
DeepCCS	[M-2H]-	180.133	30932474
DeepCCS	[M+Na]+	155.671	30932474
AllCCS	[M+H]+	147.2	32859911
AllCCS	[M+H-H2O]+	143.7	32859911
AllCCS	[M+NH4]+	150.4	32859911
AllCCS	[M+Na]+	151.3	32859911
AllCCS	[M-H]-	142.6	32859911
AllCCS	[M+Na-2H]-	143.3	32859911
AllCCS	[M+HCOO]-	144.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Serine	NC(CC(O)=O)C(=O)NC(CO)C(O)=O	3065.6	Standard polar	33892256
Aspartyl-Serine	NC(CC(O)=O)C(=O)NC(CO)C(O)=O	1748.3	Standard non polar	33892256
Aspartyl-Serine	NC(CC(O)=O)C(=O)NC(CO)C(O)=O	2244.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Serine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CO)C(=O)O	2075.6	Semi standard non polar	33892256
Aspartyl-Serine,1TMS,isomer #2	C[Si](C)(C)OCC(NC(=O)C(N)CC(=O)O)C(=O)O	2044.9	Semi standard non polar	33892256
Aspartyl-Serine,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(CO)NC(=O)C(N)CC(=O)O	2040.6	Semi standard non polar	33892256
Aspartyl-Serine,1TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CO)C(=O)O	2096.0	Semi standard non polar	33892256
Aspartyl-Serine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CO)C(=O)O	2091.9	Semi standard non polar	33892256
Aspartyl-Serine,2TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(=O)O	2075.5	Semi standard non polar	33892256
Aspartyl-Serine,2TMS,isomer #10	C[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CO)C(=O)O)[Si](C)(C)C	2279.7	Semi standard non polar	33892256
Aspartyl-Serine,2TMS,isomer #11	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C	2175.0	Semi standard non polar	33892256
Aspartyl-Serine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CO)C(=O)O[Si](C)(C)C	2094.5	Semi standard non polar	33892256
Aspartyl-Serine,2TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)O	2144.2	Semi standard non polar	33892256
Aspartyl-Serine,2TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C	2077.8	Semi standard non polar	33892256
Aspartyl-Serine,2TMS,isomer #5	C[Si](C)(C)OCC(NC(=O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C	2051.6	Semi standard non polar	33892256
Aspartyl-Serine,2TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CO[Si](C)(C)C)C(=O)O	2111.4	Semi standard non polar	33892256
Aspartyl-Serine,2TMS,isomer #7	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2123.2	Semi standard non polar	33892256
Aspartyl-Serine,2TMS,isomer #8	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CO)C(=O)O[Si](C)(C)C	2124.0	Semi standard non polar	33892256
Aspartyl-Serine,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2092.2	Semi standard non polar	33892256
Aspartyl-Serine,3TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2103.6	Semi standard non polar	33892256
Aspartyl-Serine,3TMS,isomer #10	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2254.7	Semi standard non polar	33892256
Aspartyl-Serine,3TMS,isomer #11	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2184.2	Semi standard non polar	33892256
Aspartyl-Serine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CO)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2291.7	Semi standard non polar	33892256
Aspartyl-Serine,3TMS,isomer #13	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2156.8	Semi standard non polar	33892256
Aspartyl-Serine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CO)C(=O)O	2310.6	Semi standard non polar	33892256
Aspartyl-Serine,3TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(=O)O	2129.9	Semi standard non polar	33892256
Aspartyl-Serine,3TMS,isomer #3	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2119.2	Semi standard non polar	33892256
Aspartyl-Serine,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CO)C(=O)O[Si](C)(C)C	2141.1	Semi standard non polar	33892256
Aspartyl-Serine,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2074.5	Semi standard non polar	33892256
Aspartyl-Serine,3TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)NC(CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2308.3	Semi standard non polar	33892256
Aspartyl-Serine,3TMS,isomer #7	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C	2149.6	Semi standard non polar	33892256
Aspartyl-Serine,3TMS,isomer #8	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2107.0	Semi standard non polar	33892256
Aspartyl-Serine,3TMS,isomer #9	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2102.2	Semi standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2126.3	Semi standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2171.2	Standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #10	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2329.9	Semi standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #10	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2303.4	Standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2291.3	Semi standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2280.7	Standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #2	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2122.3	Semi standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #2	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2153.9	Standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #3	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2297.1	Semi standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #3	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2261.8	Standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2160.9	Semi standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2226.4	Standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)NC(CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2301.2	Semi standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)NC(CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2232.3	Standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2147.9	Semi standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2192.1	Standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2279.1	Semi standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2301.6	Standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #8	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2278.3	Semi standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #8	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2254.5	Standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #9	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2152.9	Semi standard non polar	33892256
Aspartyl-Serine,4TMS,isomer #9	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2203.6	Standard non polar	33892256
Aspartyl-Serine,5TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2261.0	Semi standard non polar	33892256
Aspartyl-Serine,5TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2291.2	Standard non polar	33892256
Aspartyl-Serine,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2146.9	Semi standard non polar	33892256
Aspartyl-Serine,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2245.0	Standard non polar	33892256
Aspartyl-Serine,5TMS,isomer #3	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2322.1	Semi standard non polar	33892256
Aspartyl-Serine,5TMS,isomer #3	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2344.6	Standard non polar	33892256
Aspartyl-Serine,5TMS,isomer #4	C[Si](C)(C)OC(=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	2298.7	Semi standard non polar	33892256
Aspartyl-Serine,5TMS,isomer #4	C[Si](C)(C)OC(=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	2320.3	Standard non polar	33892256
Aspartyl-Serine,5TMS,isomer #5	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2323.6	Semi standard non polar	33892256
Aspartyl-Serine,5TMS,isomer #5	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2323.1	Standard non polar	33892256
Aspartyl-Serine,6TMS,isomer #1	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2331.7	Semi standard non polar	33892256
Aspartyl-Serine,6TMS,isomer #1	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2368.8	Standard non polar	33892256
Aspartyl-Serine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CO)C(=O)O	2333.8	Semi standard non polar	33892256
Aspartyl-Serine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(N)CC(=O)O)C(=O)O	2297.6	Semi standard non polar	33892256
Aspartyl-Serine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)C(N)CC(=O)O	2311.8	Semi standard non polar	33892256
Aspartyl-Serine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CO)C(=O)O	2343.6	Semi standard non polar	33892256
Aspartyl-Serine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CO)C(=O)O	2366.1	Semi standard non polar	33892256
Aspartyl-Serine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2534.1	Semi standard non polar	33892256
Aspartyl-Serine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CO)C(=O)O)[Si](C)(C)C(C)(C)C	2694.6	Semi standard non polar	33892256
Aspartyl-Serine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C	2644.3	Semi standard non polar	33892256
Aspartyl-Serine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CO)C(=O)O[Si](C)(C)C(C)(C)C	2573.6	Semi standard non polar	33892256
Aspartyl-Serine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CO)C(=O)O	2609.4	Semi standard non polar	33892256
Aspartyl-Serine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C	2586.4	Semi standard non polar	33892256
Aspartyl-Serine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2532.1	Semi standard non polar	33892256
Aspartyl-Serine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O	2552.2	Semi standard non polar	33892256
Aspartyl-Serine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2564.8	Semi standard non polar	33892256
Aspartyl-Serine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CO)C(=O)O[Si](C)(C)C(C)(C)C	2590.2	Semi standard non polar	33892256
Aspartyl-Serine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2583.8	Semi standard non polar	33892256
Aspartyl-Serine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2755.1	Semi standard non polar	33892256
Aspartyl-Serine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2912.0	Semi standard non polar	33892256
Aspartyl-Serine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2823.3	Semi standard non polar	33892256
Aspartyl-Serine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2952.0	Semi standard non polar	33892256
Aspartyl-Serine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2845.1	Semi standard non polar	33892256
Aspartyl-Serine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO)C(=O)O	2960.8	Semi standard non polar	33892256
Aspartyl-Serine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O	2799.2	Semi standard non polar	33892256
Aspartyl-Serine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2779.2	Semi standard non polar	33892256
Aspartyl-Serine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CO)C(=O)O[Si](C)(C)C(C)(C)C	2817.8	Semi standard non polar	33892256
Aspartyl-Serine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=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	2757.3	Semi standard non polar	33892256
Aspartyl-Serine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2967.2	Semi standard non polar	33892256
Aspartyl-Serine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C	2848.4	Semi standard non polar	33892256
Aspartyl-Serine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2794.2	Semi standard non polar	33892256
Aspartyl-Serine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2774.2	Semi standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	2992.2	Semi standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	2876.0	Standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3177.0	Semi standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2939.1	Standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3185.7	Semi standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2941.2	Standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2969.7	Semi standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2885.4	Standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(CC(=O)O[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	3160.6	Semi standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(CC(=O)O[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	2946.2	Standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3020.2	Semi standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	2898.8	Standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=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	3179.0	Semi standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=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	2923.4	Standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3015.6	Semi standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	2899.5	Standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=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	3183.9	Semi standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=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	2959.4	Standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(CC(=O)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	3148.2	Semi standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(CC(=O)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	2924.8	Standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)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	3025.8	Semi standard non polar	33892256
Aspartyl-Serine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)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	2897.8	Standard non polar	33892256
Aspartyl-Serine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3365.0	Semi standard non polar	33892256
Aspartyl-Serine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3123.0	Standard non polar	33892256
Aspartyl-Serine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3199.8	Semi standard non polar	33892256
Aspartyl-Serine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3081.9	Standard non polar	33892256
Aspartyl-Serine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3375.7	Semi standard non polar	33892256
Aspartyl-Serine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3151.3	Standard non polar	33892256
Aspartyl-Serine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=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	3362.8	Semi standard non polar	33892256
Aspartyl-Serine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=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	3161.0	Standard non polar	33892256
Aspartyl-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(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3364.0	Semi standard non polar	33892256
Aspartyl-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(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3145.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Serine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9300000000-461fceeb40dd41c93c31	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Serine GC-MS (3 TMS) - 70eV, Positive	splash10-03di-3901000000-50bc284a64c8f99151df	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Serine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Serine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Serine GC-MS (TMS_3_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Serine GC-MS ("Aspartyl-Serine,3TMS,#14" 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 - Aspartyl-Serine 10V, Positive-QTOF	splash10-0udr-3690000000-9db6828835efced2429f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Serine 20V, Positive-QTOF	splash10-0079-9510000000-8aa3ec356e8a929df2bb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Serine 40V, Positive-QTOF	splash10-006x-9000000000-ecf991955bbd0770e0ac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Serine 10V, Negative-QTOF	splash10-0gdi-0980000000-6c41cdf673975412f98c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Serine 20V, Negative-QTOF	splash10-0zp0-1920000000-dbf5f6d559d143f4f1ce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Serine 40V, Negative-QTOF	splash10-11bi-9400000000-f859b731243a2abaf6ff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Serine 10V, Positive-QTOF	splash10-0a4r-8980000000-92f6ceb440f952d085dd	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Serine 20V, Positive-QTOF	splash10-0079-9200000000-c1aa15289131d2ae6175	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Serine 40V, Positive-QTOF	splash10-03kc-9100000000-4caf101899e9b6c4471b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Serine 10V, Negative-QTOF	splash10-0v4i-4970000000-9ad47ff9b7d6f034cb32	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Serine 20V, Negative-QTOF	splash10-00di-9400000000-10756cf49b1793cec3d7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Serine 40V, Negative-QTOF	splash10-00xu-9000000000-855036130c0151b09814	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111815

KNApSAcK ID

Not Available

Chemspider ID

10709972

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13932398

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

van der Leij FR, Welling GW: Determination of beta-aspartylpeptidase activity in human faeces by high-performance liquid chromatography using pre-column derivatization with phenyl isothiocyanate. J Chromatogr. 1986 Nov 28;383(1):35-42. [PubMed:3818845 ]
Buenafe AC, Vainiene M, Celnik B, Vandenbark AA, Offner H: Analysis of V beta 8-CDR3 sequences derived from central nervous system of Lewis rats with experimental autoimmune encephalomyelitis. J Immunol. 1994 Jul 1;153(1):386-94. [PubMed:8207250 ]
Gold DP, Offner H, Sun D, Wiley S, Vandenbark AA, Wilson DB: Analysis of T cell receptor beta chains in Lewis rats with experimental allergic encephalomyelitis: conserved complementarity determining region 3. J Exp Med. 1991 Dec 1;174(6):1467-76. [PubMed:1836012 ]
Wilson DB, Schroder K, Mueller D, Golding AB, Wilson DH, Gold DP: Analysis of TCR beta chains in Lewis rats with experimental allergic encephalomyelitis. II. Vbeta8.2+ T cells with limited CDR3 N region additions derive from the adult thymus. Eur J Immunol. 1998 Apr;28(4):1216-24. [PubMed:9565361 ]
Gold DP, Vainiene M, Celnik B, Wiley S, Gibbs C, Hashim GA, Vandenbark AA, Offner H: Characterization of the immune response to a secondary encephalitogenic epitope of basic protein in Lewis rats. II. Biased T cell receptor V beta expression predominates in spinal cord infiltrating T cells. J Immunol. 1992 Mar 15;148(6):1712-7. [PubMed:1371786 ]
Visser MR, Vercellotti GM, McCarthy JB, Goodman JL, Herbst TJ, Furcht LT, Jacob HS: Herpes simplex virus inhibits endothelial cell attachment and migration to extracellular matrix proteins. Am J Pathol. 1989 Jan;134(1):223-30. [PubMed:2536523 ]
Gold DP, Schroder K, Mueller DB, Wilson DB: Analysis of T cell receptor beta chains in the rat: I. Allelic polymorphism of V beta 8.2 is not a predisposing genetic factor in susceptibility to experimental allergic encephalomyelitis. J Neurosci Res. 1996 Sep 15;45(6):700-5. [PubMed:8892081 ]

Showing metabocard for Aspartyl-Serine (HMDB0028762)

MOL for HMDB0028762 (Aspartyl-Serine)

3D MOL for HMDB0028762 (Aspartyl-Serine)

3D SDF for HMDB0028762 (Aspartyl-Serine)

3D-SDF for HMDB0028762 (Aspartyl-Serine)

PDB for HMDB0028762 (Aspartyl-Serine)

3D PDB for HMDB0028762 (Aspartyl-Serine)

SMILES for HMDB0028762 (Aspartyl-Serine)

INCHI for HMDB0028762 (Aspartyl-Serine)

Structure for HMDB0028762 (Aspartyl-Serine)

3D Structure for HMDB0028762 (Aspartyl-Serine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra