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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-10-29 15:09:45 UTC

Update Date

2021-09-14 15:19:49 UTC

HMDB ID

HMDB0011162

Secondary Accession Numbers

HMDB11162

Metabolite Identification

Common Name

L-beta-aspartyl-L-alanine

Description

L-beta-aspartyl-L-alanine 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-alanine 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-alanine 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-alanine.

Structure

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


  Mrv0541 02241201212D          

 14 13  0  0  0  0            999 V2000
    9.3074   -6.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8799   -7.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7364   -5.8044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1654   -5.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0219   -7.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7364   -6.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1654   -6.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0219   -7.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4509   -7.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3088   -7.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0233   -6.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5943   -6.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5943   -5.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3088   -7.8669    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  2  0  0  0  0
 10 12  1  0  0  0  0
 12  2  1  0  0  0  0
 12 13  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011162

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O5/c1-3(6(11)12)9-5(10)2-4(8)7(13)14/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)

> <INCHI_KEY>
ARSVRKCVNFIICJ-UHFFFAOYSA-N

> <FORMULA>
C7H12N2O5

> <MOLECULAR_WEIGHT>
204.1806

> <EXACT_MASS>
204.074621504

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.595391436746688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.42

> <JCHEM_LOGP>
-4.110363588880103

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7321045914532878

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8201143177932773

> <JCHEM_PKA_STRONGEST_BASIC>
8.433239336405743

> <JCHEM_POLAR_SURFACE_AREA>
129.71999999999997

> <JCHEM_REFRACTIVITY>
43.8301

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(1-carboxyethyl)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      17.374 -12.375   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      24.042 -13.145   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      20.041 -10.835   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      22.709 -10.835   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      18.708 -14.685   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      20.041 -12.375   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.709 -12.375   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.708 -13.145   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.375 -13.145   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.710 -13.145   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      28.043 -12.375   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      25.376 -12.375   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.376 -10.835   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      26.710 -14.685   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   14                                                  
CONECT   11   10                                                            
CONECT   12   10    2   13                                                  
CONECT   13   12                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-b-Aspartyl-L-alanine	Generator
L-Β-aspartyl-L-alanine	Generator
2-Amino-3-[(1-carboxyethyl)-C-hydroxycarbonimidoyl]propanoate	Generator, HMDB

Chemical Formula

C₇H₁₂N₂O₅

Average Molecular Weight

204.1806

Monoisotopic Molecular Weight

204.074621504

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C7H12N2O5/c1-3(6(11)12)9-5(10)2-4(8)7(13)14/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

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	15.7 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-4.1	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.82	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	43.83 m³·mol⁻¹	ChemAxon
Polarizability	18.6 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	148.198	31661259
DarkChem	[M-H]-	139.709	31661259
DeepCCS	[M+H]+	140.359	30932474
DeepCCS	[M-H]-	136.531	30932474
DeepCCS	[M-2H]-	173.968	30932474
DeepCCS	[M+Na]+	149.507	30932474
AllCCS	[M+H]+	145.1	32859911
AllCCS	[M+H-H2O]+	141.6	32859911
AllCCS	[M+NH4]+	148.4	32859911
AllCCS	[M+Na]+	149.3	32859911
AllCCS	[M-H]-	141.0	32859911
AllCCS	[M+Na-2H]-	142.0	32859911
AllCCS	[M+HCOO]-	143.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-beta-aspartyl-L-alanine	CC(NC(=O)CC(N)C(O)=O)C(O)=O	2815.7	Standard polar	33892256
L-beta-aspartyl-L-alanine	CC(NC(=O)CC(N)C(O)=O)C(O)=O	1544.1	Standard non polar	33892256
L-beta-aspartyl-L-alanine	CC(NC(=O)CC(N)C(O)=O)C(O)=O	2104.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-beta-aspartyl-L-alanine,1TMS,isomer #1	CC(NC(=O)CC(N)C(=O)O[Si](C)(C)C)C(=O)O	1885.2	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,1TMS,isomer #2	CC(NC(=O)CC(N)C(=O)O)C(=O)O[Si](C)(C)C	1866.5	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,1TMS,isomer #3	CC(NC(=O)CC(N[Si](C)(C)C)C(=O)O)C(=O)O	1922.5	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,1TMS,isomer #4	CC(C(=O)O)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C	1937.7	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,2TMS,isomer #1	CC(NC(=O)CC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1905.6	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,2TMS,isomer #2	CC(NC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	1963.6	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,2TMS,isomer #3	CC(C(=O)O)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1948.3	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,2TMS,isomer #4	CC(NC(=O)CC(N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	1990.2	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,2TMS,isomer #5	CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C	1942.4	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,2TMS,isomer #6	CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2017.1	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,2TMS,isomer #7	CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2106.7	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #1	CC(NC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2004.3	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #1	CC(NC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1980.7	Standard non polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #1	CC(NC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2345.7	Standard polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1966.4	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2003.0	Standard non polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #2	CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2662.8	Standard polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #3	CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2008.7	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #3	CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2023.8	Standard non polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #3	CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2529.5	Standard polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #4	CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2130.1	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #4	CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2003.2	Standard non polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #4	CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2636.2	Standard polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #5	CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2013.6	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #5	CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2000.4	Standard non polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #5	CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2498.5	Standard polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #6	CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2155.2	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #6	CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2047.4	Standard non polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #6	CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2529.4	Standard polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #7	CC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2166.0	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #7	CC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2085.4	Standard non polar	33892256
L-beta-aspartyl-L-alanine,3TMS,isomer #7	CC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2688.3	Standard polar	33892256
L-beta-aspartyl-L-alanine,4TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2026.9	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,4TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2056.4	Standard non polar	33892256
L-beta-aspartyl-L-alanine,4TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2176.1	Standard polar	33892256
L-beta-aspartyl-L-alanine,4TMS,isomer #2	CC(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	2147.8	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,4TMS,isomer #2	CC(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	2079.6	Standard non polar	33892256
L-beta-aspartyl-L-alanine,4TMS,isomer #2	CC(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	2256.2	Standard polar	33892256
L-beta-aspartyl-L-alanine,4TMS,isomer #3	CC(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	2157.3	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,4TMS,isomer #3	CC(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	2140.3	Standard non polar	33892256
L-beta-aspartyl-L-alanine,4TMS,isomer #3	CC(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	2445.8	Standard polar	33892256
L-beta-aspartyl-L-alanine,4TMS,isomer #4	CC(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	2163.0	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,4TMS,isomer #4	CC(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	2149.0	Standard non polar	33892256
L-beta-aspartyl-L-alanine,4TMS,isomer #4	CC(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	2364.9	Standard polar	33892256
L-beta-aspartyl-L-alanine,5TMS,isomer #1	CC(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	2202.5	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,5TMS,isomer #1	CC(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	2171.3	Standard non polar	33892256
L-beta-aspartyl-L-alanine,5TMS,isomer #1	CC(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	2145.1	Standard polar	33892256
L-beta-aspartyl-L-alanine,1TBDMS,isomer #1	CC(NC(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2137.3	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,1TBDMS,isomer #2	CC(NC(=O)CC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2119.6	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,1TBDMS,isomer #3	CC(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2169.2	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,1TBDMS,isomer #4	CC(C(=O)O)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2181.0	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,2TBDMS,isomer #1	CC(NC(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2381.8	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,2TBDMS,isomer #2	CC(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2426.8	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,2TBDMS,isomer #3	CC(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	2410.9	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,2TBDMS,isomer #4	CC(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2449.1	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,2TBDMS,isomer #5	CC(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	2403.7	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,2TBDMS,isomer #6	CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2457.3	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,2TBDMS,isomer #7	CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2517.4	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #1	CC(NC(=O)CC(N[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	2641.6	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #1	CC(NC(=O)CC(N[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	2544.8	Standard non polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #1	CC(NC(=O)CC(N[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	2659.8	Standard polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #2	CC(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	2588.5	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #2	CC(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	2591.3	Standard non polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #2	CC(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	2835.2	Standard polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #3	CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2668.2	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #3	CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2565.7	Standard non polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #3	CC(C(=O)O)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2776.4	Standard polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #4	CC(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	2793.5	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #4	CC(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	2571.5	Standard non polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #4	CC(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	2825.0	Standard polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #5	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2693.8	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #5	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2566.7	Standard non polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #5	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2756.3	Standard polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #6	CC(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	2796.9	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #6	CC(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	2578.4	Standard non polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #6	CC(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	2746.7	Standard polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #7	CC(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	2789.7	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #7	CC(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	2613.1	Standard non polar	33892256
L-beta-aspartyl-L-alanine,3TBDMS,isomer #7	CC(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	2863.6	Standard polar	33892256
L-beta-aspartyl-L-alanine,4TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2856.9	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,4TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2780.3	Standard non polar	33892256
L-beta-aspartyl-L-alanine,4TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2661.3	Standard polar	33892256
L-beta-aspartyl-L-alanine,4TBDMS,isomer #2	CC(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	3012.2	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,4TBDMS,isomer #2	CC(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	2796.6	Standard non polar	33892256
L-beta-aspartyl-L-alanine,4TBDMS,isomer #2	CC(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	2661.8	Standard polar	33892256
L-beta-aspartyl-L-alanine,4TBDMS,isomer #3	CC(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	3019.0	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,4TBDMS,isomer #3	CC(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	2832.7	Standard non polar	33892256
L-beta-aspartyl-L-alanine,4TBDMS,isomer #3	CC(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	2779.8	Standard polar	33892256
L-beta-aspartyl-L-alanine,4TBDMS,isomer #4	CC(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	3020.8	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,4TBDMS,isomer #4	CC(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	2824.6	Standard non polar	33892256
L-beta-aspartyl-L-alanine,4TBDMS,isomer #4	CC(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	2718.1	Standard polar	33892256
L-beta-aspartyl-L-alanine,5TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)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	3238.7	Semi standard non polar	33892256
L-beta-aspartyl-L-alanine,5TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)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	3038.0	Standard non polar	33892256
L-beta-aspartyl-L-alanine,5TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)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	2691.1	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-alanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9400000000-d27c1f1829386e7dcc4f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-alanine GC-MS (2 TMS) - 70eV, Positive	splash10-0079-9321000000-14ac447184b2aa3cda04	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-alanine 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-alanine 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-alanine 10V, Positive-QTOF	splash10-0a4r-1910000000-ccbd3b58897383c7ed82	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-alanine 20V, Positive-QTOF	splash10-0006-8900000000-1b18da66a666a140c7f3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-alanine 40V, Positive-QTOF	splash10-006x-9200000000-7b3d521b31e019a3953b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-alanine 10V, Negative-QTOF	splash10-0udr-3790000000-41fb75477e45a25c76b9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-alanine 20V, Negative-QTOF	splash10-0079-7920000000-df5d18d47551f55ea753	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-alanine 40V, Negative-QTOF	splash10-00dr-9000000000-cef64f2606adc1bf9640	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-alanine 10V, Negative-QTOF	splash10-000i-5920000000-31842c1a632ce05bf77b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-alanine 20V, Negative-QTOF	splash10-000l-9300000000-2d0549e877ba5b3ba874	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-alanine 40V, Negative-QTOF	splash10-000f-9000000000-47897b606ca566faab10	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-alanine 10V, Positive-QTOF	splash10-0006-9210000000-5380271e1ca49cd8e03f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-alanine 20V, Positive-QTOF	splash10-00di-9300000000-1b281c7b6835ca812dae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-alanine 40V, Positive-QTOF	splash10-00di-9100000000-fd67cf2d58b13889f65e	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

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

FDB027936

KNApSAcK ID

Not Available

Chemspider ID

20129866

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14284576

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-alanine (HMDB0011162)

MOL for HMDB0011162 (L-beta-aspartyl-L-alanine)

3D MOL for HMDB0011162 (L-beta-aspartyl-L-alanine)

3D SDF for HMDB0011162 (L-beta-aspartyl-L-alanine)

3D-SDF for HMDB0011162 (L-beta-aspartyl-L-alanine)

PDB for HMDB0011162 (L-beta-aspartyl-L-alanine)

3D PDB for HMDB0011162 (L-beta-aspartyl-L-alanine)

SMILES for HMDB0011162 (L-beta-aspartyl-L-alanine)

INCHI for HMDB0011162 (L-beta-aspartyl-L-alanine)

Structure for HMDB0011162 (L-beta-aspartyl-L-alanine)

3D Structure for HMDB0011162 (L-beta-aspartyl-L-alanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra