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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-10-29 15:17:46 UTC

Update Date

2021-09-14 15:41:22 UTC

HMDB ID

HMDB0011168

Secondary Accession Numbers

HMDB11168

Metabolite Identification

Common Name

L-beta-aspartyl-L-serine

Description

L-beta-aspartyl-L-serine belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. L-beta-aspartyl-L-serine 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 L-beta-aspartyl-L-serine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-beta-aspartyl-L-serine.

Structure

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


  Mrv0541 02241201212D          

 15 14  0  0  0  0            999 V2000
   13.1343  -10.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9908  -10.0983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8513   -8.8631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2796   -8.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4176   -9.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8513   -9.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2796   -9.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1343  -10.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5683  -10.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4247  -10.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7078   -9.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4247  -10.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7078   -8.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4247   -8.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1416   -9.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11  2  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011168

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
NXUUVXVCYTVIQQ-UHFFFAOYSA-N

> <FORMULA>
C7H12N2O6

> <MOLECULAR_WEIGHT>
220.18

> <EXACT_MASS>
220.069536126

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.562672256775066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.60

> <JCHEM_LOGP>
-5.1849914467931235

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.553095650814501

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6881248935462878

> <JCHEM_PKA_STRONGEST_BASIC>
8.433181223228233

> <JCHEM_POLAR_SURFACE_AREA>
149.94999999999996

> <JCHEM_REFRACTIVITY>
45.3738

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      24.517 -20.394   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      29.849 -18.850   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      25.856 -16.544   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      28.522 -16.544   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      23.180 -18.089   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      25.856 -18.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.522 -18.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.517 -18.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.194 -18.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.526 -18.861   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.188 -18.089   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      32.526 -20.405   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      31.188 -16.544   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      32.526 -15.772   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      33.864 -18.089   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    7   11                                                       
CONECT    3    6                                                            
CONECT    4    7                                                            
CONECT    5    8                                                            
CONECT    6    3    8    9                                                  
CONECT    7    2    4    9                                                  
CONECT    8    1    5    6                                                  
CONECT    9    6    7                                                       
CONECT   10   11   12   15                                                  
CONECT   11   10    2   13                                                  
CONECT   12   10                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0011168
HETATM    1  N1  UNL     1      -3.130  -1.356   0.459  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.906  -0.432  -0.624  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.517  -0.546  -1.204  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.470  -0.274  -0.203  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.838   0.010   0.973  1.00  0.00           O  
HETATM    6  N2  UNL     1       0.912  -0.314  -0.481  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.905  -0.045   0.512  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.752   1.170   0.196  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.439   1.055  -0.992  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.797  -1.223   0.739  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.664  -2.306   0.116  1.00  0.00           O  
HETATM   12  O4  UNL     1       3.811  -1.108   1.678  1.00  0.00           O  
HETATM   13  C7  UNL     1      -3.154   0.950  -0.146  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.506   1.207   1.045  1.00  0.00           O  
HETATM   15  O6  UNL     1      -3.007   2.029  -1.000  1.00  0.00           O  
HETATM   16  H1  UNL     1      -2.308  -1.964   0.660  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.519  -0.900   1.311  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.659  -0.658  -1.406  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.465   0.177  -2.054  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.380  -1.550  -1.650  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.218  -0.548  -1.449  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.384   0.182   1.472  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.116   2.084   0.243  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.494   1.275   1.016  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.337   1.487  -0.913  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.606  -1.262   2.676  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.578   2.861  -0.975  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3   13   18
CONECT    3    4   19   20
CONECT    4    5    5    6
CONECT    6    7   21
CONECT    7    8   10   22
CONECT    8    9   23   24
CONECT    9   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-b-Aspartyl-L-serine	Generator
L-Β-aspartyl-L-serine	Generator
2-Amino-3-[(1-carboxy-2-hydroxyethyl)-C-hydroxycarbonimidoyl]propanoate	Generator, HMDB

Chemical Formula

C₇H₁₂N₂O₆

Average Molecular Weight

220.18

Monoisotopic Molecular Weight

220.069536126

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

NXUUVXVCYTVIQQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0011168)

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	26.8 g/L	ALOGPS
logP	-3.6	ALOGPS
logP	-5.2	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	1.69	ChemAxon
pKa (Strongest Basic)	8.43	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	19.56 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]+	149.58	31661259
DarkChem	[M-H]-	149.008	31661259
DeepCCS	[M+H]+	143.443	30932474
DeepCCS	[M-H]-	140.002	30932474
DeepCCS	[M-2H]-	177.067	30932474
DeepCCS	[M+Na]+	152.605	30932474
AllCCS	[M+H]+	147.2	32859911
AllCCS	[M+H-H2O]+	143.7	32859911
AllCCS	[M+NH4]+	150.3	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 Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.19 minutes	32390414
Predicted by Siyang on May 30, 2022	10.346 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.32 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	456.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	448.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	313.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	24.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	182.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	83.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	328.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	229.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	963.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	605.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	49.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	770.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	201.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	321.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	715.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	544.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	476.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-beta-aspartyl-L-serine	NC(CC(=O)NC(CO)C(O)=O)C(O)=O	3020.8	Standard polar	33892256
L-beta-aspartyl-L-serine	NC(CC(=O)NC(CO)C(O)=O)C(O)=O	1679.7	Standard non polar	33892256
L-beta-aspartyl-L-serine	NC(CC(=O)NC(CO)C(O)=O)C(O)=O	2399.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-beta-aspartyl-L-serine,1TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)CC(N)C(=O)O)C(=O)O	2069.9	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CO)NC(=O)CC(N)C(=O)O	2062.2	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC(=O)NC(CO)C(=O)O	2071.6	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,1TMS,isomer #4	C[Si](C)(C)NC(CC(=O)NC(CO)C(=O)O)C(=O)O	2121.4	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)CC(N)C(=O)O)C(CO)C(=O)O	2097.0	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)CC(N)C(=O)O[Si](C)(C)C)C(=O)O	2074.9	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TMS,isomer #10	C[Si](C)(C)N(C(CC(=O)NC(CO)C(=O)O)C(=O)O)[Si](C)(C)C	2312.5	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TMS,isomer #11	C[Si](C)(C)NC(CC(=O)N(C(CO)C(=O)O)[Si](C)(C)C)C(=O)O	2184.5	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TMS,isomer #2	C[Si](C)(C)OCC(NC(=O)CC(N)C(=O)O)C(=O)O[Si](C)(C)C	2050.5	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TMS,isomer #3	C[Si](C)(C)NC(CC(=O)NC(CO[Si](C)(C)C)C(=O)O)C(=O)O	2153.7	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TMS,isomer #4	C[Si](C)(C)OCC(C(=O)O)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C	2134.2	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CC(=O)NC(CO)C(=O)O[Si](C)(C)C	2087.0	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TMS,isomer #6	C[Si](C)(C)NC(CC(=O)NC(CO)C(=O)O[Si](C)(C)C)C(=O)O	2175.3	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CO)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C	2110.6	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TMS,isomer #8	C[Si](C)(C)NC(CC(=O)NC(CO)C(=O)O)C(=O)O[Si](C)(C)C	2162.6	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(N)CC(=O)N(C(CO)C(=O)O)[Si](C)(C)C	2102.4	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)CC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2099.0	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CO)NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2338.3	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TMS,isomer #11	C[Si](C)(C)NC(CC(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2171.8	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC(=O)NC(CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2325.3	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TMS,isomer #13	C[Si](C)(C)NC(CC(=O)N(C(CO)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2172.5	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CO)C(=O)O	2324.9	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TMS,isomer #2	C[Si](C)(C)NC(CC(=O)NC(CO[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2163.7	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TMS,isomer #3	C[Si](C)(C)OCC(C(=O)O)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2138.8	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2157.5	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TMS,isomer #5	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C	2124.7	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TMS,isomer #6	C[Si](C)(C)OCC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2309.0	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TMS,isomer #7	C[Si](C)(C)NC(CC(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	2204.1	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TMS,isomer #8	C[Si](C)(C)NC(CC(=O)NC(CO)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2167.5	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(N)CC(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2110.4	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2164.2	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2186.3	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2503.4	Standard polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CO)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2294.5	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CO)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2295.4	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CO)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2757.8	Standard polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2305.9	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2296.4	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2760.2	Standard polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #2	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2137.0	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #2	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2172.4	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #2	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2902.1	Standard polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #3	C[Si](C)(C)OCC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2321.8	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #3	C[Si](C)(C)OCC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2249.6	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #3	C[Si](C)(C)OCC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2727.9	Standard polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #4	C[Si](C)(C)NC(CC(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2192.2	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #4	C[Si](C)(C)NC(CC(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2234.6	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #4	C[Si](C)(C)NC(CC(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2646.4	Standard polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #5	C[Si](C)(C)OCC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2320.7	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #5	C[Si](C)(C)OCC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2265.8	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #5	C[Si](C)(C)OCC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2682.5	Standard polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2187.4	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2204.9	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2673.8	Standard polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #7	C[Si](C)(C)OCC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2338.6	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #7	C[Si](C)(C)OCC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2320.6	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #7	C[Si](C)(C)OCC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2816.9	Standard polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CO)NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2342.3	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CO)NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2221.7	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CO)NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2654.1	Standard polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #9	C[Si](C)(C)NC(CC(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2178.0	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #9	C[Si](C)(C)NC(CC(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2202.7	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TMS,isomer #9	C[Si](C)(C)NC(CC(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2579.5	Standard polar	33892256
L-beta-aspartyl-L-serine,5TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2318.4	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,5TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2285.0	Standard non polar	33892256
L-beta-aspartyl-L-serine,5TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2417.8	Standard polar	33892256
L-beta-aspartyl-L-serine,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2169.6	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2252.2	Standard non polar	33892256
L-beta-aspartyl-L-serine,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2368.5	Standard polar	33892256
L-beta-aspartyl-L-serine,5TMS,isomer #3	C[Si](C)(C)OCC(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2346.1	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,5TMS,isomer #3	C[Si](C)(C)OCC(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2341.1	Standard non polar	33892256
L-beta-aspartyl-L-serine,5TMS,isomer #3	C[Si](C)(C)OCC(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2543.5	Standard polar	33892256
L-beta-aspartyl-L-serine,5TMS,isomer #4	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2327.8	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,5TMS,isomer #4	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2336.6	Standard non polar	33892256
L-beta-aspartyl-L-serine,5TMS,isomer #4	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2531.1	Standard polar	33892256
L-beta-aspartyl-L-serine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CO)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2321.0	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CO)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2315.2	Standard non polar	33892256
L-beta-aspartyl-L-serine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CO)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2483.0	Standard polar	33892256
L-beta-aspartyl-L-serine,6TMS,isomer #1	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2355.5	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,6TMS,isomer #1	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2365.2	Standard non polar	33892256
L-beta-aspartyl-L-serine,6TMS,isomer #1	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2349.6	Standard polar	33892256
L-beta-aspartyl-L-serine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=O)CC(N)C(=O)O)C(=O)O	2316.3	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)CC(N)C(=O)O	2325.8	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)NC(CO)C(=O)O	2339.9	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CO)C(=O)O)C(=O)O	2374.8	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CC(N)C(=O)O)C(CO)C(=O)O	2367.7	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2532.5	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC(=O)NC(CO)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2721.0	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	2653.7	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(NC(=O)CC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2525.2	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2573.9	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2574.6	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)NC(CO)C(=O)O[Si](C)(C)C(C)(C)C	2574.9	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CO)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2627.1	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2594.9	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CO)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2618.4	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C	2598.7	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2754.1	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2980.2	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2869.1	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)NC(CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.3	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2857.6	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO)C(=O)O	2967.2	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2805.3	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2788.5	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2808.6	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2783.0	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(NC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2935.5	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	2842.0	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CO)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2835.1	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2765.5	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3003.2	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2904.0	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2915.3	Standard polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)CC(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	3185.2	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)CC(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	2954.7	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)CC(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	3024.9	Standard polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	3202.6	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	2960.5	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	3024.7	Standard polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2971.5	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2910.1	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3109.8	Standard polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(NC(=O)CC(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)C(=O)O	3178.8	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(NC(=O)CC(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)C(=O)O	2959.8	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(NC(=O)CC(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)C(=O)O	3016.2	Standard polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3029.1	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2909.6	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2996.3	Standard polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(NC(=O)CC(C(=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	3159.1	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(NC(=O)CC(C(=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	2942.8	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(NC(=O)CC(C(=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	2981.1	Standard polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=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)C(=O)O	3032.5	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=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)C(=O)O	2912.3	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=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)C(=O)O	3014.7	Standard polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)CC(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	3173.5	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)CC(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	2952.5	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)CC(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	3076.8	Standard polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)CC(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	3206.3	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)CC(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	2934.7	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)CC(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	2947.7	Standard polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3022.8	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2908.1	Standard non polar	33892256
L-beta-aspartyl-L-serine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2943.8	Standard polar	33892256
L-beta-aspartyl-L-serine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=O)CC(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)C(=O)O[Si](C)(C)C(C)(C)C	3371.9	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=O)CC(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)C(=O)O[Si](C)(C)C(C)(C)C	3137.6	Standard non polar	33892256
L-beta-aspartyl-L-serine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=O)CC(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)C(=O)O[Si](C)(C)C(C)(C)C	2907.4	Standard polar	33892256
L-beta-aspartyl-L-serine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=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)C(=O)O[Si](C)(C)C(C)(C)C	3212.5	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=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)C(=O)O[Si](C)(C)C(C)(C)C	3092.5	Standard non polar	33892256
L-beta-aspartyl-L-serine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=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)C(=O)O[Si](C)(C)C(C)(C)C	2919.1	Standard polar	33892256
L-beta-aspartyl-L-serine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	3392.8	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	3154.5	Standard non polar	33892256
L-beta-aspartyl-L-serine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	2973.5	Standard polar	33892256
L-beta-aspartyl-L-serine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(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	3369.7	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(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	3151.8	Standard non polar	33892256
L-beta-aspartyl-L-serine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(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	2964.6	Standard polar	33892256
L-beta-aspartyl-L-serine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	3382.4	Semi standard non polar	33892256
L-beta-aspartyl-L-serine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	3161.9	Standard non polar	33892256
L-beta-aspartyl-L-serine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	2929.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-serine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f96-9510000000-8aa97ace146c48af6d14	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-serine GC-MS (3 TMS) - 70eV, Positive	splash10-01ox-6296100000-ce26c494804cc0a61938	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-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 - L-beta-aspartyl-L-serine 10V, Positive-QTOF	splash10-0zi0-1960000000-3ef2bb340084a242170a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-serine 20V, Positive-QTOF	splash10-0a6r-5900000000-2452b27b5ea6ed01a916	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-serine 40V, Positive-QTOF	splash10-052f-9400000000-6797dce9442b5dcb62d3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-serine 10V, Negative-QTOF	splash10-0gb9-2890000000-eb95e972342d530c127a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-serine 20V, Negative-QTOF	splash10-0zp0-3920000000-085b24161ce62602ff56	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-serine 40V, Negative-QTOF	splash10-0kg9-9300000000-0a4e9df95dd2e8c5acd4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-serine 10V, Positive-QTOF	splash10-0a4i-5920000000-3455fbf3bcf09b7c4689	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-serine 20V, Positive-QTOF	splash10-00di-9300000000-47b67b1425a8a527dc78	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-serine 40V, Positive-QTOF	splash10-00di-9100000000-00de81b4999e5c410b4d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-serine 10V, Negative-QTOF	splash10-0uxr-6950000000-2f2e9075e8de875963ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-serine 20V, Negative-QTOF	splash10-00di-9200000000-aae86105973e09178a45	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-serine 40V, Negative-QTOF	splash10-0076-9000000000-f80a625993250dee3d6a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB027942

KNApSAcK ID

Not Available

Chemspider ID

35032071

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53480673

PDB ID

Not Available

ChEBI ID

174115

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

Jandke J, Spiteller G: Dipeptide analysis in human urine. J Chromatogr. 1986 Oct 31;382:39-45. [PubMed:3782411 ]

Showing metabocard for L-beta-aspartyl-L-serine (HMDB0011168)

MOL for HMDB0011168 (L-beta-aspartyl-L-serine)

3D MOL for HMDB0011168 (L-beta-aspartyl-L-serine)

3D SDF for HMDB0011168 (L-beta-aspartyl-L-serine)

3D-SDF for HMDB0011168 (L-beta-aspartyl-L-serine)

PDB for HMDB0011168 (L-beta-aspartyl-L-serine)

3D PDB for HMDB0011168 (L-beta-aspartyl-L-serine)

SMILES for HMDB0011168 (L-beta-aspartyl-L-serine)

INCHI for HMDB0011168 (L-beta-aspartyl-L-serine)

Structure for HMDB0011168 (L-beta-aspartyl-L-serine)

3D Structure for HMDB0011168 (L-beta-aspartyl-L-serine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra