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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:05 UTC

Update Date

2021-09-14 15:41:37 UTC

HMDB ID

HMDB0028683

Secondary Accession Numbers

HMDB28683

Metabolite Identification

Common Name

Alanylaspartic acid

Description

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

Structure

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


  Mrv1652304062013182D          

 14 13  0  0  0  0            999 V2000
 2500.9882 2500.0105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.9882 2500.8357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7009 2501.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4158 2500.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7009 2502.0747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.9882 2502.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4158 2502.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2716 2499.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5569 2500.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8419 2499.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5569 2500.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7029 2499.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4179 2500.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7029 2498.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028683

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/t3-,4-/m0/s1

> <INCHI_KEY>
XAEWTDMGFGHWFK-IMJSIDKUSA-N

> <FORMULA>
C7H12N2O5

> <MOLECULAR_WEIGHT>
204.182

> <EXACT_MASS>
204.074621494

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.314619972146307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]butanedioic acid

> <ALOGPS_LOGP>
-3.43

> <JCHEM_LOGP>
-4.104567731776903

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.186319543439125

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2840816258737684

> <JCHEM_PKA_STRONGEST_BASIC>
8.388837979841554

> <JCHEM_POLAR_SURFACE_AREA>
129.72000000000003

> <JCHEM_REFRACTIVITY>
43.83010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    4668.5114666.686   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4668.5114668.227   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4669.8424668.999   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4671.1764668.227   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4669.8424670.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4668.5114671.308   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    4671.1764671.308   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    4667.1744665.918   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4665.8404666.686   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    4664.5054665.918   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    4665.8404668.227   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    4669.8454665.918   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    4671.1804666.686   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    4669.8454664.377   0.000  0.00  0.00           O+0
CONECT    1    2    8   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
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
AD	ChEBI
L-Ala-L-asp	ChEBI
Alanylaspartate	Generator
a-D Dipeptide	HMDB
AD dipeptide	HMDB
Ala-asp	HMDB
Alanine aspartate dipeptide	HMDB
Alanine aspartic acid dipeptide	HMDB
Alanine-aspartate dipeptide	HMDB
Alanine-aspartic acid dipeptide	HMDB
Alanyl-aspartate	HMDB
Alanyl-aspartic acid	HMDB
H-Ala-asp-OH	HMDB
L-Alanyl-L-aspartate	HMDB
L-Alanyl-L-aspartic acid	HMDB
N-Alanylaspartate	HMDB
N-Alanylaspartic acid	HMDB
N-L-Alanyl-L-aspartate	HMDB
N-L-Alanyl-L-aspartic acid	HMDB
NSC 186912	HMDB
Alanylaspartic acid	ChEBI

Chemical Formula

C₇H₁₂N₂O₅

Average Molecular Weight

204.182

Monoisotopic Molecular Weight

204.074621494

IUPAC Name

(2S)-2-[(2S)-2-aminopropanamido]butanedioic acid

Traditional Name

(2S)-2-[(2S)-2-aminopropanamido]butanedioic acid

CAS Registry Number

20727-65-5

SMILES

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

InChI Identifier

InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/t3-,4-/m0/s1

InChI Key

XAEWTDMGFGHWFK-IMJSIDKUSA-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
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty acid
Amino acid
Amino acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Primary aliphatic amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73803 )

Ontology

Not Available

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-4.31	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	18 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-4.1	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	8.39	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	18.31 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	146.995	30932474
DeepCCS	[M-H]-	144.6	30932474
DeepCCS	[M-2H]-	177.688	30932474
DeepCCS	[M+Na]+	152.935	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alanylaspartic acid	C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O	2872.7	Standard polar	33892256
Alanylaspartic acid	C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O	1702.6	Standard non polar	33892256
Alanylaspartic acid	C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O	1966.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alanylaspartic acid,1TMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	1864.6	Semi standard non polar	33892256
Alanylaspartic acid,1TMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	1809.0	Semi standard non polar	33892256
Alanylaspartic acid,1TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O	1861.5	Semi standard non polar	33892256
Alanylaspartic acid,1TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	1863.0	Semi standard non polar	33892256
Alanylaspartic acid,2TMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1883.1	Semi standard non polar	33892256
Alanylaspartic acid,2TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	1937.4	Semi standard non polar	33892256
Alanylaspartic acid,2TMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1863.8	Semi standard non polar	33892256
Alanylaspartic acid,2TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	1911.2	Semi standard non polar	33892256
Alanylaspartic acid,2TMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1871.8	Semi standard non polar	33892256
Alanylaspartic acid,2TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2029.8	Semi standard non polar	33892256
Alanylaspartic acid,2TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	1944.6	Semi standard non polar	33892256
Alanylaspartic acid,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1987.9	Semi standard non polar	33892256
Alanylaspartic acid,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1965.2	Standard non polar	33892256
Alanylaspartic acid,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2555.4	Standard polar	33892256
Alanylaspartic acid,3TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1902.3	Semi standard non polar	33892256
Alanylaspartic acid,3TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2013.0	Standard non polar	33892256
Alanylaspartic acid,3TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2896.4	Standard polar	33892256
Alanylaspartic acid,3TMS,isomer #3	C[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2091.8	Semi standard non polar	33892256
Alanylaspartic acid,3TMS,isomer #3	C[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2053.9	Standard non polar	33892256
Alanylaspartic acid,3TMS,isomer #3	C[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2719.8	Standard polar	33892256
Alanylaspartic acid,3TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1946.3	Semi standard non polar	33892256
Alanylaspartic acid,3TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2056.3	Standard non polar	33892256
Alanylaspartic acid,3TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2512.6	Standard polar	33892256
Alanylaspartic acid,3TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2063.6	Semi standard non polar	33892256
Alanylaspartic acid,3TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2048.3	Standard non polar	33892256
Alanylaspartic acid,3TMS,isomer #5	C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2590.4	Standard polar	33892256
Alanylaspartic acid,3TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1954.2	Semi standard non polar	33892256
Alanylaspartic acid,3TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2016.1	Standard non polar	33892256
Alanylaspartic acid,3TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2453.4	Standard polar	33892256
Alanylaspartic acid,3TMS,isomer #7	C[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2071.2	Semi standard non polar	33892256
Alanylaspartic acid,3TMS,isomer #7	C[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2094.0	Standard non polar	33892256
Alanylaspartic acid,3TMS,isomer #7	C[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2595.1	Standard polar	33892256
Alanylaspartic acid,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2119.4	Semi standard non polar	33892256
Alanylaspartic acid,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2104.3	Standard non polar	33892256
Alanylaspartic acid,4TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2389.1	Standard polar	33892256
Alanylaspartic acid,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1991.0	Semi standard non polar	33892256
Alanylaspartic acid,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2055.2	Standard non polar	33892256
Alanylaspartic acid,4TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2239.0	Standard polar	33892256
Alanylaspartic acid,4TMS,isomer #3	C[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2088.2	Semi standard non polar	33892256
Alanylaspartic acid,4TMS,isomer #3	C[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2173.5	Standard non polar	33892256
Alanylaspartic acid,4TMS,isomer #3	C[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2385.3	Standard polar	33892256
Alanylaspartic acid,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2108.9	Semi standard non polar	33892256
Alanylaspartic acid,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2147.6	Standard non polar	33892256
Alanylaspartic acid,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2310.6	Standard polar	33892256
Alanylaspartic acid,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2167.3	Semi standard non polar	33892256
Alanylaspartic acid,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2181.1	Standard non polar	33892256
Alanylaspartic acid,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2168.0	Standard polar	33892256
Alanylaspartic acid,1TBDMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2117.4	Semi standard non polar	33892256
Alanylaspartic acid,1TBDMS,isomer #2	C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2049.8	Semi standard non polar	33892256
Alanylaspartic acid,1TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O	2112.2	Semi standard non polar	33892256
Alanylaspartic acid,1TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2128.3	Semi standard non polar	33892256
Alanylaspartic acid,2TBDMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2332.0	Semi standard non polar	33892256
Alanylaspartic acid,2TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2399.4	Semi standard non polar	33892256
Alanylaspartic acid,2TBDMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2357.7	Semi standard non polar	33892256
Alanylaspartic acid,2TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2358.2	Semi standard non polar	33892256
Alanylaspartic acid,2TBDMS,isomer #5	C[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2338.0	Semi standard non polar	33892256
Alanylaspartic acid,2TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2482.5	Semi standard non polar	33892256
Alanylaspartic acid,2TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2402.1	Semi standard non polar	33892256
Alanylaspartic acid,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2620.4	Semi standard non polar	33892256
Alanylaspartic acid,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2542.4	Standard non polar	33892256
Alanylaspartic acid,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2779.4	Standard polar	33892256
Alanylaspartic acid,3TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2565.9	Semi standard non polar	33892256
Alanylaspartic acid,3TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2574.2	Standard non polar	33892256
Alanylaspartic acid,3TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2990.9	Standard polar	33892256
Alanylaspartic acid,3TBDMS,isomer #3	C[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2777.7	Semi standard non polar	33892256
Alanylaspartic acid,3TBDMS,isomer #3	C[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2610.7	Standard non polar	33892256
Alanylaspartic acid,3TBDMS,isomer #3	C[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2856.7	Standard polar	33892256
Alanylaspartic acid,3TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2649.7	Semi standard non polar	33892256
Alanylaspartic acid,3TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2578.8	Standard non polar	33892256
Alanylaspartic acid,3TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2768.4	Standard polar	33892256
Alanylaspartic acid,3TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2746.9	Semi standard non polar	33892256
Alanylaspartic acid,3TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2589.3	Standard non polar	33892256
Alanylaspartic acid,3TBDMS,isomer #5	C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2781.8	Standard polar	33892256
Alanylaspartic acid,3TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2640.7	Semi standard non polar	33892256
Alanylaspartic acid,3TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2551.3	Standard non polar	33892256
Alanylaspartic acid,3TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2731.5	Standard polar	33892256
Alanylaspartic acid,3TBDMS,isomer #7	C[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2743.0	Semi standard non polar	33892256
Alanylaspartic acid,3TBDMS,isomer #7	C[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2616.9	Standard non polar	33892256
Alanylaspartic acid,3TBDMS,isomer #7	C[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2792.1	Standard polar	33892256
Alanylaspartic acid,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3004.2	Semi standard non polar	33892256
Alanylaspartic acid,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2807.3	Standard non polar	33892256
Alanylaspartic acid,4TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2746.2	Standard polar	33892256
Alanylaspartic acid,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2856.8	Semi standard non polar	33892256
Alanylaspartic acid,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2764.6	Standard non polar	33892256
Alanylaspartic acid,4TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2705.2	Standard polar	33892256
Alanylaspartic acid,4TBDMS,isomer #3	C[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.2	Semi standard non polar	33892256
Alanylaspartic acid,4TBDMS,isomer #3	C[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2847.9	Standard non polar	33892256
Alanylaspartic acid,4TBDMS,isomer #3	C[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2742.2	Standard polar	33892256
Alanylaspartic acid,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2986.2	Semi standard non polar	33892256
Alanylaspartic acid,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2824.7	Standard non polar	33892256
Alanylaspartic acid,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2700.3	Standard polar	33892256
Alanylaspartic acid,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3225.0	Semi standard non polar	33892256
Alanylaspartic acid,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3032.7	Standard non polar	33892256
Alanylaspartic acid,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2709.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylaspartic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylaspartic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylaspartic acid 10V, Positive-QTOF	splash10-052r-2910000000-26da6ef8cd18d43f39f7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylaspartic acid 20V, Positive-QTOF	splash10-0006-9200000000-9ed71ca87b6ca5306480	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylaspartic acid 40V, Positive-QTOF	splash10-007c-9100000000-633755f8d3bc242adb94	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylaspartic acid 10V, Negative-QTOF	splash10-0zfr-0960000000-4ac049ead5341e290d56	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylaspartic acid 20V, Negative-QTOF	splash10-052r-3910000000-bb79e10db575846c8454	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylaspartic acid 40V, Negative-QTOF	splash10-0079-9300000000-d71a6e45b4cf20222d83	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylaspartic acid 10V, Positive-QTOF	splash10-0a4i-3960000000-6097c9ba5f199eaf29f6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylaspartic acid 20V, Positive-QTOF	splash10-014i-2900000000-9bf9a99b81a76d97d47d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylaspartic acid 40V, Positive-QTOF	splash10-000f-9000000000-01041f2d177ea532f04f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylaspartic acid 10V, Negative-QTOF	splash10-0f7c-6930000000-d9373a6943cf3621c77e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylaspartic acid 20V, Negative-QTOF	splash10-000i-9400000000-25df164a1d571b02a61e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylaspartic acid 40V, Negative-QTOF	splash10-000l-9000000000-353d5cce88d9a101500d	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB111743

KNApSAcK ID

Not Available

Chemspider ID

90094

KEGG Compound ID

Not Available

BioCyc ID

CPD-13404

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

99719

PDB ID

Not Available

ChEBI ID

73803

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)

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General References

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Showing metabocard for Alanylaspartic acid (HMDB0028683)

MOL for HMDB0028683 (Alanylaspartic acid)

3D MOL for HMDB0028683 (Alanylaspartic acid)

3D SDF for HMDB0028683 (Alanylaspartic acid)

3D-SDF for HMDB0028683 (Alanylaspartic acid)

PDB for HMDB0028683 (Alanylaspartic acid)

3D PDB for HMDB0028683 (Alanylaspartic acid)

SMILES for HMDB0028683 (Alanylaspartic acid)

INCHI for HMDB0028683 (Alanylaspartic acid)

Structure for HMDB0028683 (Alanylaspartic acid)

3D Structure for HMDB0028683 (Alanylaspartic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra