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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:26 UTC

Update Date

2021-09-14 15:41:43 UTC

HMDB ID

HMDB0029035

Secondary Accession Numbers

HMDB29035

Metabolite Identification

Common Name

Serylaspartic acid

Description

Serylaspartic acid, also known as serylaspartate or SD, 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. Serylaspartic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make serylaspartic acid a potential biomarker for the consumption of these foods. Serylaspartic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Serylaspartic acid.

Structure

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


  Mrv1652304062014102D          

 15 14  0  0  0  0            999 V2000
 2501.2710 2500.2931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.2710 2501.1184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9837 2501.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.6987 2501.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9837 2502.3576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.2710 2502.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5562 2502.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.6987 2502.7692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5542 2499.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8394 2500.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1244 2499.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8394 2501.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9857 2499.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7008 2500.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9857 2499.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029035

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O6/c8-3(2-10)6(13)9-4(7(14)15)1-5(11)12/h3-4,10H,1-2,8H2,(H,9,13)(H,11,12)(H,14,15)/t3-,4-/m0/s1

> <INCHI_KEY>
VBKBDLMWICBSCY-IMJSIDKUSA-N

> <FORMULA>
C7H12N2O6

> <MOLECULAR_WEIGHT>
220.181

> <EXACT_MASS>
220.069536114

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.358089891255037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.60

> <JCHEM_LOGP>
-5.145473643832567

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.043218833945778

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1527168789205584

> <JCHEM_PKA_STRONGEST_BASIC>
7.850007418375788

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
45.3738

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    4669.0394667.214   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4669.0394668.754   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4670.3704669.527   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4671.7044668.754   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4670.3704671.068   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4669.0394671.836   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    4667.7054671.068   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0    4671.7044671.836   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    4667.7014666.445   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4666.3674667.214   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    4665.0324666.445   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    4666.3674668.754   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    4670.3734666.445   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    4671.7084667.214   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    4670.3734664.905   0.000  0.00  0.00           O+0
CONECT    1    2    9   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    1   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    1   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0029035
HETATM    1  N1  UNL     1       2.562   0.081   0.644  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.925   1.302   0.183  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.479   1.553  -1.223  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.853   1.685  -1.088  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.451   1.169   0.156  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.274   2.121  -0.214  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.131  -0.052   0.556  1.00  0.00           N  
HETATM    8  C4  UNL     1      -1.555  -0.296   0.569  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.982  -1.421  -0.327  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.638  -1.190  -1.737  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.055  -0.168  -2.147  1.00  0.00           O  
HETATM   12  O4  UNL     1      -1.981  -2.161  -2.664  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.979  -0.534   1.967  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.126  -0.499   2.891  1.00  0.00           O  
HETATM   15  O6  UNL     1      -3.332  -0.797   2.237  1.00  0.00           O  
HETATM   16  H1  UNL     1       2.409  -0.634  -0.130  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.588   0.300   0.715  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.209   2.143   0.862  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.002   2.405  -1.713  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.263   0.605  -1.785  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.318   0.810  -1.134  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.473  -0.845   0.865  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.042   0.652   0.196  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.491  -2.355   0.044  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.071  -1.518  -0.251  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.892  -2.268  -3.067  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.982  -0.087   2.527  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    5   18
CONECT    3    4   19   20
CONECT    4   21
CONECT    5    6    6    7
CONECT    7    8   22
CONECT    8    9   13   23
CONECT    9   10   24   25
CONECT   10   11   11   12
CONECT   12   26
CONECT   13   14   14   15
CONECT   15   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Ser-L-asp	ChEBI
SD	ChEBI
Serinyl-aspartate	ChEBI
Serinyl-aspartic acid	Generator
Serylaspartate	Generator
L-Seryl-L-aspartate	HMDB
L-Seryl-L-aspartic acid	HMDB
N-L-Seryl-L-aspartate	HMDB
N-L-Seryl-L-aspartic acid	HMDB
N-Serylaspartate	HMDB
N-Serylaspartic acid	HMDB
S-D Dipeptide	HMDB
SD Dipeptide	HMDB
Ser-asp	HMDB
Serine aspartate dipeptide	HMDB
Serine aspartic acid dipeptide	HMDB
Serine-aspartate dipeptide	HMDB
Serine-aspartic acid dipeptide	HMDB
Serinylaspartate	HMDB
Serinylaspartic acid	HMDB
Seryl-aspartate	HMDB
Seryl-aspartic acid	HMDB
Serylaspartic acid	ChEBI

Chemical Formula

C₇H₁₂N₂O₆

Average Molecular Weight

220.181

Monoisotopic Molecular Weight

220.069536114

IUPAC Name

(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]butanedioic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]butanedioic acid

CAS Registry Number

2543-31-9

SMILES

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

InChI Identifier

InChI=1S/C7H12N2O6/c8-3(2-10)6(13)9-4(7(14)15)1-5(11)12/h3-4,10H,1-2,8H2,(H,9,13)(H,11,12)(H,14,15)/t3-,4-/m0/s1

InChI Key

VBKBDLMWICBSCY-IMJSIDKUSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:74807 )

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	-5.32	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	28.6 g/L	ALOGPS
logP	-3.6	ALOGPS
logP	-5.1	ChemAxon
logS	-0.89	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	7.85	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	19.36 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	147.869	30932474
DeepCCS	[M-H]-	145.473	30932474
DeepCCS	[M-2H]-	178.651	30932474
DeepCCS	[M+Na]+	153.781	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Serylaspartic acid	N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O	3109.9	Standard polar	33892256
Serylaspartic acid	N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O	1894.5	Standard non polar	33892256
Serylaspartic acid	N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O	2238.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Serylaspartic acid,1TMS,isomer #1	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O	1993.5	Semi standard non polar	33892256
Serylaspartic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O	2078.5	Semi standard non polar	33892256
Serylaspartic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO	2024.8	Semi standard non polar	33892256
Serylaspartic acid,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O	2061.0	Semi standard non polar	33892256
Serylaspartic acid,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CO)[C@@H](CC(=O)O)C(=O)O	2048.6	Semi standard non polar	33892256
Serylaspartic acid,2TMS,isomer #1	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2048.5	Semi standard non polar	33892256
Serylaspartic acid,2TMS,isomer #10	C[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2209.4	Semi standard non polar	33892256
Serylaspartic acid,2TMS,isomer #11	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2106.5	Semi standard non polar	33892256
Serylaspartic acid,2TMS,isomer #2	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	1999.6	Semi standard non polar	33892256
Serylaspartic acid,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O	2065.5	Semi standard non polar	33892256
Serylaspartic acid,2TMS,isomer #4	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2043.6	Semi standard non polar	33892256
Serylaspartic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O[Si](C)(C)C	2059.8	Semi standard non polar	33892256
Serylaspartic acid,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2113.0	Semi standard non polar	33892256
Serylaspartic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	2038.8	Semi standard non polar	33892256
Serylaspartic acid,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2084.6	Semi standard non polar	33892256
Serylaspartic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	2032.4	Semi standard non polar	33892256
Serylaspartic acid,3TMS,isomer #1	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2080.2	Semi standard non polar	33892256
Serylaspartic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2242.9	Semi standard non polar	33892256
Serylaspartic acid,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2097.1	Semi standard non polar	33892256
Serylaspartic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2228.7	Semi standard non polar	33892256
Serylaspartic acid,3TMS,isomer #13	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2111.3	Semi standard non polar	33892256
Serylaspartic acid,3TMS,isomer #14	C[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)O)C(=O)O	2215.4	Semi standard non polar	33892256
Serylaspartic acid,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2112.4	Semi standard non polar	33892256
Serylaspartic acid,3TMS,isomer #3	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2050.4	Semi standard non polar	33892256
Serylaspartic acid,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2103.3	Semi standard non polar	33892256
Serylaspartic acid,3TMS,isomer #5	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2058.3	Semi standard non polar	33892256
Serylaspartic acid,3TMS,isomer #6	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2234.3	Semi standard non polar	33892256
Serylaspartic acid,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2096.2	Semi standard non polar	33892256
Serylaspartic acid,3TMS,isomer #8	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2148.6	Semi standard non polar	33892256
Serylaspartic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	2047.2	Semi standard non polar	33892256
Serylaspartic acid,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2127.7	Semi standard non polar	33892256
Serylaspartic acid,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2167.8	Standard non polar	33892256
Serylaspartic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2228.5	Semi standard non polar	33892256
Serylaspartic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2307.8	Standard non polar	33892256
Serylaspartic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2254.2	Semi standard non polar	33892256
Serylaspartic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2277.5	Standard non polar	33892256
Serylaspartic acid,4TMS,isomer #2	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2101.0	Semi standard non polar	33892256
Serylaspartic acid,4TMS,isomer #2	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2141.8	Standard non polar	33892256
Serylaspartic acid,4TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2265.9	Semi standard non polar	33892256
Serylaspartic acid,4TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2270.8	Standard non polar	33892256
Serylaspartic acid,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2116.0	Semi standard non polar	33892256
Serylaspartic acid,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2223.4	Standard non polar	33892256
Serylaspartic acid,4TMS,isomer #5	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2265.1	Semi standard non polar	33892256
Serylaspartic acid,4TMS,isomer #5	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2249.7	Standard non polar	33892256
Serylaspartic acid,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2137.4	Semi standard non polar	33892256
Serylaspartic acid,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2193.9	Standard non polar	33892256
Serylaspartic acid,4TMS,isomer #7	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2276.7	Semi standard non polar	33892256
Serylaspartic acid,4TMS,isomer #7	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2292.0	Standard non polar	33892256
Serylaspartic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2274.6	Semi standard non polar	33892256
Serylaspartic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2243.4	Standard non polar	33892256
Serylaspartic acid,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2135.7	Semi standard non polar	33892256
Serylaspartic acid,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2171.3	Standard non polar	33892256
Serylaspartic acid,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2243.0	Semi standard non polar	33892256
Serylaspartic acid,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2285.7	Standard non polar	33892256
Serylaspartic acid,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2141.6	Semi standard non polar	33892256
Serylaspartic acid,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2238.9	Standard non polar	33892256
Serylaspartic acid,5TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2287.9	Semi standard non polar	33892256
Serylaspartic acid,5TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2331.9	Standard non polar	33892256
Serylaspartic acid,5TMS,isomer #4	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2311.9	Semi standard non polar	33892256
Serylaspartic acid,5TMS,isomer #4	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2307.0	Standard non polar	33892256
Serylaspartic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2292.6	Semi standard non polar	33892256
Serylaspartic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2307.9	Standard non polar	33892256
Serylaspartic acid,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2343.9	Semi standard non polar	33892256
Serylaspartic acid,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2350.2	Standard non polar	33892256
Serylaspartic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O	2258.0	Semi standard non polar	33892256
Serylaspartic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O	2342.6	Semi standard non polar	33892256
Serylaspartic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO	2277.1	Semi standard non polar	33892256
Serylaspartic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O	2325.9	Semi standard non polar	33892256
Serylaspartic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CO)[C@@H](CC(=O)O)C(=O)O	2323.1	Semi standard non polar	33892256
Serylaspartic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2517.3	Semi standard non polar	33892256
Serylaspartic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2664.5	Semi standard non polar	33892256
Serylaspartic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2577.8	Semi standard non polar	33892256
Serylaspartic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2469.4	Semi standard non polar	33892256
Serylaspartic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O	2506.0	Semi standard non polar	33892256
Serylaspartic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2511.8	Semi standard non polar	33892256
Serylaspartic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O[Si](C)(C)C(C)(C)C	2526.0	Semi standard non polar	33892256
Serylaspartic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2569.9	Semi standard non polar	33892256
Serylaspartic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2537.4	Semi standard non polar	33892256
Serylaspartic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2533.8	Semi standard non polar	33892256
Serylaspartic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2521.5	Semi standard non polar	33892256
Serylaspartic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2745.8	Semi standard non polar	33892256
Serylaspartic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2939.3	Semi standard non polar	33892256
Serylaspartic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2807.7	Semi standard non polar	33892256
Serylaspartic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2912.5	Semi standard non polar	33892256
Serylaspartic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2801.3	Semi standard non polar	33892256
Serylaspartic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)O)C(=O)O	2905.2	Semi standard non polar	33892256
Serylaspartic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2764.2	Semi standard non polar	33892256
Serylaspartic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2747.6	Semi standard non polar	33892256
Serylaspartic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2742.7	Semi standard non polar	33892256
Serylaspartic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2733.2	Semi standard non polar	33892256
Serylaspartic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2891.5	Semi standard non polar	33892256
Serylaspartic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2778.0	Semi standard non polar	33892256
Serylaspartic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2787.6	Semi standard non polar	33892256
Serylaspartic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2739.0	Semi standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2988.6	Semi standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2867.8	Standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3151.8	Semi standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2965.0	Standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3146.3	Semi standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2945.5	Standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2959.5	Semi standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2871.2	Standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC(=O)O[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	3160.0	Semi standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC(=O)O[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	2942.3	Standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2997.2	Semi standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2894.0	Standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC(=O)O)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	3138.4	Semi standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC(=O)O)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	2920.0	Standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2999.7	Semi standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2878.7	Standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC(=O)O)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	3144.9	Semi standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2943.2	Standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3158.5	Semi standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2932.6	Standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3003.6	Semi standard non polar	33892256
Serylaspartic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2879.1	Standard non polar	33892256
Serylaspartic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC(=O)O[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	3364.8	Semi standard non polar	33892256
Serylaspartic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC(=O)O[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	3094.7	Standard non polar	33892256
Serylaspartic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3188.7	Semi standard non polar	33892256
Serylaspartic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3055.5	Standard non polar	33892256
Serylaspartic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC(=O)O[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	3359.9	Semi standard non polar	33892256
Serylaspartic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC(=O)O[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	3134.8	Standard non polar	33892256
Serylaspartic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC(=O)O)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	3358.2	Semi standard non polar	33892256
Serylaspartic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC(=O)O)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	3123.5	Standard non polar	33892256
Serylaspartic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3345.9	Semi standard non polar	33892256
Serylaspartic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3147.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Serylaspartic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Serylaspartic acid 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 - Serylaspartic acid 10V, Positive-QTOF	splash10-0w2i-6590000000-7e7ca2279c483c70d3c6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylaspartic acid 20V, Positive-QTOF	splash10-03dr-9300000000-5a61f7a8d8109094111a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylaspartic acid 40V, Positive-QTOF	splash10-000f-9100000000-f17ff41028fa65d0e870	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylaspartic acid 10V, Negative-QTOF	splash10-0gb9-0960000000-a8d6c57890c866b8f17f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylaspartic acid 20V, Negative-QTOF	splash10-0r9v-3910000000-b0a4771b3bee2cc9d728	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylaspartic acid 40V, Negative-QTOF	splash10-0btl-9200000000-b5509642c96a8d66474b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylaspartic acid 10V, Negative-QTOF	splash10-02ar-5930000000-cde7253d2d4e602f1aca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylaspartic acid 20V, Negative-QTOF	splash10-000i-9400000000-7391f71c630c2cfd3105	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylaspartic acid 40V, Negative-QTOF	splash10-052r-9100000000-a02c1f1a75a4732b247a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylaspartic acid 10V, Positive-QTOF	splash10-00di-3390000000-1ec5ab519a68c5d95683	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylaspartic acid 20V, Positive-QTOF	splash10-014i-9800000000-292fa06f7895bab6d4d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylaspartic acid 40V, Positive-QTOF	splash10-074r-9000000000-d64101f19e410fb4fdcb	2021-09-24	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

FDB112043

KNApSAcK ID

Not Available

Chemspider ID

5379079

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7016057

PDB ID

Not Available

ChEBI ID

74807

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

Mukhopadhyay A, Kennelly PJ: A low molecular weight protein tyrosine phosphatase from Synechocystis sp. strain PCC 6803: enzymatic characterization and identification of its potential substrates. J Biochem. 2011 May;149(5):551-62. doi: 10.1093/jb/mvr014. Epub 2011 Feb 1. [PubMed:21288886 ]

Showing metabocard for Serylaspartic acid (HMDB0029035)

MOL for HMDB0029035 (Serylaspartic acid)

3D MOL for HMDB0029035 (Serylaspartic acid)

3D SDF for HMDB0029035 (Serylaspartic acid)

3D-SDF for HMDB0029035 (Serylaspartic acid)

PDB for HMDB0029035 (Serylaspartic acid)

3D PDB for HMDB0029035 (Serylaspartic acid)

SMILES for HMDB0029035 (Serylaspartic acid)

INCHI for HMDB0029035 (Serylaspartic acid)

Structure for HMDB0029035 (Serylaspartic acid)

3D Structure for HMDB0029035 (Serylaspartic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra