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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-10-29 15:11:27 UTC

Update Date

2023-02-21 17:17:27 UTC

HMDB ID

HMDB0011165

Secondary Accession Numbers

HMDB11165

Metabolite Identification

Common Name

L-beta-aspartyl-L-glycine

Description

L-beta-Aspartyl-L-glycine 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-glycine has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and milk (cow). This could make L-beta-aspartyl-L-glycine 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-glycine.

Structure

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

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      25.883 -11.226   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      32.552 -11.996   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      28.551  -9.686   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      31.218  -9.686   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      27.217 -13.536   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      28.551 -11.226   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.218 -11.226   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.217 -11.996   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.884 -11.996   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.219 -11.996   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      36.553 -11.226   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      33.885 -11.226   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      35.219 -13.536   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    7   12                                                       
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   13                                                  
CONECT   11   10                                                            
CONECT   12   10    2                                                       
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-b-Aspartyl-L-glycine	Generator
L-Β-aspartyl-L-glycine	Generator
beta-Aspartylglycine, (D-beta)-isomer	MeSH, HMDB
beta-Aspartylglycine	MeSH, HMDB
2-Amino-3-[(carboxymethyl)-C-hydroxycarbonimidoyl]propanoate	Generator, HMDB
beta-Asp-gly	MeSH, HMDB

Chemical Formula

C₆H₁₀N₂O₅

Average Molecular Weight

190.154

Monoisotopic Molecular Weight

190.05897144

IUPAC Name

2-amino-3-[(carboxymethyl)carbamoyl]propanoic acid

Traditional Name

2-amino-3-(carboxymethylcarbamoyl)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC(=O)NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H10N2O5/c7-3(6(12)13)1-4(9)8-2-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	26.9 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-4.7	ChemAxon
logS	-0.85	ALOGPS
pKa (Strongest Acidic)	1.7	ChemAxon
pKa (Strongest Basic)	8.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	39.34 m³·mol⁻¹	ChemAxon
Polarizability	16.67 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]+	143.985	31661259
DarkChem	[M-H]-	137.216	31661259
DeepCCS	[M+H]+	134.609	30932474
DeepCCS	[M-H]-	130.781	30932474
DeepCCS	[M-2H]-	168.321	30932474
DeepCCS	[M+Na]+	143.86	30932474
AllCCS	[M+H]+	140.6	32859911
AllCCS	[M+H-H2O]+	137.0	32859911
AllCCS	[M+NH4]+	144.0	32859911
AllCCS	[M+Na]+	145.0	32859911
AllCCS	[M-H]-	136.2	32859911
AllCCS	[M+Na-2H]-	137.4	32859911
AllCCS	[M+HCOO]-	138.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-beta-aspartyl-L-glycine	NC(CC(=O)NCC(O)=O)C(O)=O	2722.3	Standard polar	33892256
L-beta-aspartyl-L-glycine	NC(CC(=O)NCC(O)=O)C(O)=O	1513.6	Standard non polar	33892256
L-beta-aspartyl-L-glycine	NC(CC(=O)NCC(O)=O)C(O)=O	2288.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-beta-aspartyl-L-glycine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)CC(N)C(=O)O	1885.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC(=O)NCC(=O)O	1892.3	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,1TMS,isomer #3	C[Si](C)(C)NC(CC(=O)NCC(=O)O)C(=O)O	1938.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,1TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)CC(N)C(=O)O	1918.5	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)CC(N)C(=O)O[Si](C)(C)C	1934.1	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,2TMS,isomer #2	C[Si](C)(C)NC(CC(=O)NCC(=O)O[Si](C)(C)C)C(=O)O	2014.3	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)CC(N)C(=O)O)[Si](C)(C)C	1954.5	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,2TMS,isomer #4	C[Si](C)(C)NC(CC(=O)NCC(=O)O)C(=O)O[Si](C)(C)C	1980.8	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CC(=O)N(CC(=O)O)[Si](C)(C)C	1950.7	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,2TMS,isomer #6	C[Si](C)(C)N(C(CC(=O)NCC(=O)O)C(=O)O)[Si](C)(C)C	2122.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,2TMS,isomer #7	C[Si](C)(C)NC(CC(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O	2021.0	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2021.4	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1999.2	Standard non polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2430.8	Standard polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1955.9	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2002.5	Standard non polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2760.4	Standard polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2174.2	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2084.5	Standard non polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2612.0	Standard polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2026.4	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2037.6	Standard non polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2579.8	Standard polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2149.7	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2004.1	Standard non polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2612.6	Standard polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2023.1	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2047.1	Standard non polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N(CC(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2474.2	Standard polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2149.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2132.2	Standard non polar	33892256
L-beta-aspartyl-L-glycine,3TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2651.1	Standard polar	33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2158.1	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2095.2	Standard non polar	33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2308.9	Standard polar	33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2024.3	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2070.8	Standard non polar	33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2221.3	Standard polar	33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2158.1	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2161.2	Standard non polar	33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2411.5	Standard polar	33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2163.4	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2140.1	Standard non polar	33892256
L-beta-aspartyl-L-glycine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2373.7	Standard polar	33892256
L-beta-aspartyl-L-glycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2198.0	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2175.6	Standard non polar	33892256
L-beta-aspartyl-L-glycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2169.5	Standard polar	33892256
L-beta-aspartyl-L-glycine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(N)C(=O)O	2151.0	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)NCC(=O)O	2165.4	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)NCC(=O)O)C(=O)O	2190.3	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CC(N)C(=O)O	2189.4	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C	2416.7	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2500.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2441.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2475.1	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2439.4	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(CC(=O)NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2546.8	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	2485.3	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2669.0	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2583.2	Standard non polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2693.5	Standard polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2596.0	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2611.8	Standard non polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2874.8	Standard polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2811.0	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2629.1	Standard non polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2777.7	Standard polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2710.9	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2609.0	Standard non polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2790.5	Standard polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2808.9	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2601.8	Standard non polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2788.1	Standard polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2687.1	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2593.5	Standard non polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2733.5	Standard polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2796.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2655.7	Standard non polar	33892256
L-beta-aspartyl-L-glycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2820.1	Standard polar	33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=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	3016.7	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=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	2832.9	Standard non polar	33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=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	2687.4	Standard polar	33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)N(CC(=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	2868.0	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)N(CC(=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	2799.1	Standard non polar	33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)N(CC(=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	2684.7	Standard polar	33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3014.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(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	2857.1	Standard non polar	33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(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	2745.0	Standard polar	33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(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	3030.0	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(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	2849.6	Standard non polar	33892256
L-beta-aspartyl-L-glycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(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	2725.5	Standard polar	33892256
L-beta-aspartyl-L-glycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3216.8	Semi standard non polar	33892256
L-beta-aspartyl-L-glycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3046.1	Standard non polar	33892256
L-beta-aspartyl-L-glycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(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	2702.3	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-glycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9400000000-bd459f48447fa37701b2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (2 TMS) - 70eV, Positive	splash10-00dl-9330000000-d0b46443462e3e337d06	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glycine GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-03	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-glycine 10V, Positive-QTOF	splash10-006w-1900000000-efe434c5964798fc4269	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 20V, Positive-QTOF	splash10-00ba-9600000000-58c7762c91e1c3d05318	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 40V, Positive-QTOF	splash10-006x-9000000000-30788adcaee05f33a115	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 10V, Negative-QTOF	splash10-0079-1900000000-4152ab44acb1c204258a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 20V, Negative-QTOF	splash10-00di-4900000000-0740b90463348cf26b9e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 40V, Negative-QTOF	splash10-00di-9100000000-4a8d8c267bbfffcd5d97	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 10V, Positive-QTOF	splash10-0092-5900000000-90661be190037912330d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 20V, Positive-QTOF	splash10-00di-9500000000-ab0998df3fa28ad592e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 40V, Positive-QTOF	splash10-00di-9000000000-68926b98206a8dad3663	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 10V, Negative-QTOF	splash10-000j-0900000000-da4c7887ad6cd7515e4d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 20V, Negative-QTOF	splash10-00b9-5900000000-eb279014c70ff0f6303e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glycine 40V, Negative-QTOF	splash10-00di-9000000000-6a70ebfca917b34ce624	2021-09-22	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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX 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

FDB027939

KNApSAcK ID

Not Available

Chemspider ID

267284

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

302430

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

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-glycine (HMDB0011165)

MOL for HMDB0011165 (L-beta-aspartyl-L-glycine)

3D MOL for HMDB0011165 (L-beta-aspartyl-L-glycine)

3D SDF for HMDB0011165 (L-beta-aspartyl-L-glycine)

3D-SDF for HMDB0011165 (L-beta-aspartyl-L-glycine)

PDB for HMDB0011165 (L-beta-aspartyl-L-glycine)

3D PDB for HMDB0011165 (L-beta-aspartyl-L-glycine)

SMILES for HMDB0011165 (L-beta-aspartyl-L-glycine)

INCHI for HMDB0011165 (L-beta-aspartyl-L-glycine)

Structure for HMDB0011165 (L-beta-aspartyl-L-glycine)

3D Structure for HMDB0011165 (L-beta-aspartyl-L-glycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra