Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Show more...Show more...Show more...Show more...

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:21 UTC

Update Date

2023-02-21 17:18:35 UTC

HMDB ID

HMDB0028753

Secondary Accession Numbers

HMDB28753

Metabolite Identification

Common Name

Aspartyl-Glycine

Description

Aspartyl-Glycine is a dipeptide composed of aspartate and glycine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

  Mrv1652304062013292D          

 13 12  0  0  0  0            999 V2000
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028753

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
JHFNSBBHKSZXKB-UHFFFAOYSA-N

> <FORMULA>
C6H10N2O5

> <MOLECULAR_WEIGHT>
190.154

> <EXACT_MASS>
190.05897144

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.96083344017545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-3-[(carboxymethyl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
-3.45

> <JCHEM_LOGP>
-4.853068010091513

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.707148373168025

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9720779237683987

> <JCHEM_PKA_STRONGEST_BASIC>
8.526778715272965

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
39.336200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-3-(carboxymethylcarbamoyl)propanoic 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  N   UNK     0      12.265   4.001   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       9.597   2.461   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.596   4.771   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.930   2.461   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
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
Asp-gly	HMDB
Aspartate glycine dipeptide	HMDB
Aspartate-glycine dipeptide	HMDB
Aspartylglycine	HMDB
D-g Dipeptide	HMDB
DG Dipeptide	HMDB
L-Aspartyl-L-glycine	HMDB
3-Amino-3-[(carboxymethyl)-C-hydroxycarbonimidoyl]propanoate	HMDB
H-Asp(gly)-OH	HMDB

Chemical Formula

C₆H₁₀N₂O₅

Average Molecular Weight

190.154

Monoisotopic Molecular Weight

190.05897144

IUPAC Name

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

Traditional Name

3-amino-3-(carboxymethylcarbamoyl)propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

JHFNSBBHKSZXKB-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
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
Organooxygen compound
Primary aliphatic amine
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028753)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-4.67	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	28.4 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-4.9	ChemAxon
logS	-0.83	ALOGPS
pKa (Strongest Acidic)	2.97	ChemAxon
pKa (Strongest Basic)	8.53	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	16.96 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]+	142.756	31661259
DarkChem	[M-H]-	137.229	31661259
DeepCCS	[M+H]+	136.975	30932474
DeepCCS	[M-H]-	133.148	30932474
DeepCCS	[M-2H]-	170.733	30932474
DeepCCS	[M+Na]+	146.271	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
Aspartyl-Glycine	NC(CC(O)=O)C(=O)NCC(O)=O	2731.8	Standard polar	33892256
Aspartyl-Glycine	NC(CC(O)=O)C(=O)NCC(O)=O	1585.6	Standard non polar	33892256
Aspartyl-Glycine	NC(CC(O)=O)C(=O)NCC(O)=O	2111.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Glycine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NCC(=O)O	1894.4	Semi standard non polar	33892256
Aspartyl-Glycine,1TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)C(N)CC(=O)O	1857.1	Semi standard non polar	33892256
Aspartyl-Glycine,1TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O)C(=O)NCC(=O)O	1901.9	Semi standard non polar	33892256
Aspartyl-Glycine,1TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)C(N)CC(=O)O	1909.4	Semi standard non polar	33892256
Aspartyl-Glycine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)C(N)CC(=O)O[Si](C)(C)C	1948.9	Semi standard non polar	33892256
Aspartyl-Glycine,2TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NCC(=O)O	1973.1	Semi standard non polar	33892256
Aspartyl-Glycine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC(N)C(=O)N(CC(=O)O)[Si](C)(C)C	1929.5	Semi standard non polar	33892256
Aspartyl-Glycine,2TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O)C(=O)NCC(=O)O[Si](C)(C)C	1971.2	Semi standard non polar	33892256
Aspartyl-Glycine,2TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)C(N)CC(=O)O)[Si](C)(C)C	1933.0	Semi standard non polar	33892256
Aspartyl-Glycine,2TMS,isomer #6	C[Si](C)(C)N(C(CC(=O)O)C(=O)NCC(=O)O)[Si](C)(C)C	2080.7	Semi standard non polar	33892256
Aspartyl-Glycine,2TMS,isomer #7	C[Si](C)(C)NC(CC(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C	2008.7	Semi standard non polar	33892256
Aspartyl-Glycine,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2001.3	Semi standard non polar	33892256
Aspartyl-Glycine,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	1988.4	Standard non polar	33892256
Aspartyl-Glycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1923.7	Semi standard non polar	33892256
Aspartyl-Glycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1987.4	Standard non polar	33892256
Aspartyl-Glycine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2144.6	Semi standard non polar	33892256
Aspartyl-Glycine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2021.2	Standard non polar	33892256
Aspartyl-Glycine,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2010.9	Semi standard non polar	33892256
Aspartyl-Glycine,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2036.8	Standard non polar	33892256
Aspartyl-Glycine,3TMS,isomer #5	C[Si](C)(C)OC(=O)CNC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2135.7	Semi standard non polar	33892256
Aspartyl-Glycine,3TMS,isomer #5	C[Si](C)(C)OC(=O)CNC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2067.4	Standard non polar	33892256
Aspartyl-Glycine,3TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2005.8	Semi standard non polar	33892256
Aspartyl-Glycine,3TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2032.6	Standard non polar	33892256
Aspartyl-Glycine,3TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2139.4	Semi standard non polar	33892256
Aspartyl-Glycine,3TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2099.4	Standard non polar	33892256
Aspartyl-Glycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2134.2	Semi standard non polar	33892256
Aspartyl-Glycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2102.7	Standard non polar	33892256
Aspartyl-Glycine,4TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1997.8	Semi standard non polar	33892256
Aspartyl-Glycine,4TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2051.5	Standard non polar	33892256
Aspartyl-Glycine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2134.2	Semi standard non polar	33892256
Aspartyl-Glycine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2141.7	Standard non polar	33892256
Aspartyl-Glycine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2151.0	Semi standard non polar	33892256
Aspartyl-Glycine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2142.3	Standard non polar	33892256
Aspartyl-Glycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2176.1	Semi standard non polar	33892256
Aspartyl-Glycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2172.3	Standard non polar	33892256
Aspartyl-Glycine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NCC(=O)O	2156.9	Semi standard non polar	33892256
Aspartyl-Glycine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C(N)CC(=O)O	2137.3	Semi standard non polar	33892256
Aspartyl-Glycine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NCC(=O)O	2152.6	Semi standard non polar	33892256
Aspartyl-Glycine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C(N)CC(=O)O	2171.7	Semi standard non polar	33892256
Aspartyl-Glycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C	2405.6	Semi standard non polar	33892256
Aspartyl-Glycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	2450.1	Semi standard non polar	33892256
Aspartyl-Glycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2423.1	Semi standard non polar	33892256
Aspartyl-Glycine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2439.1	Semi standard non polar	33892256
Aspartyl-Glycine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2428.9	Semi standard non polar	33892256
Aspartyl-Glycine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(CC(=O)O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	2520.5	Semi standard non polar	33892256
Aspartyl-Glycine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2471.3	Semi standard non polar	33892256
Aspartyl-Glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2635.1	Semi standard non polar	33892256
Aspartyl-Glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2540.0	Standard non polar	33892256
Aspartyl-Glycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2594.1	Semi standard non polar	33892256
Aspartyl-Glycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2566.4	Standard non polar	33892256
Aspartyl-Glycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2787.6	Semi standard non polar	33892256
Aspartyl-Glycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2572.9	Standard non polar	33892256
Aspartyl-Glycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2686.0	Semi standard non polar	33892256
Aspartyl-Glycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2557.9	Standard non polar	33892256
Aspartyl-Glycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2779.9	Semi standard non polar	33892256
Aspartyl-Glycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2595.2	Standard non polar	33892256
Aspartyl-Glycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2683.7	Semi standard non polar	33892256
Aspartyl-Glycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2570.8	Standard non polar	33892256
Aspartyl-Glycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2783.9	Semi standard non polar	33892256
Aspartyl-Glycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2617.0	Standard non polar	33892256
Aspartyl-Glycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C(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	2988.8	Semi standard non polar	33892256
Aspartyl-Glycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C(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	2799.4	Standard non polar	33892256
Aspartyl-Glycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2859.4	Semi standard non polar	33892256
Aspartyl-Glycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2764.7	Standard non polar	33892256
Aspartyl-Glycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=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	3004.9	Semi standard non polar	33892256
Aspartyl-Glycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=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	2828.3	Standard non polar	33892256
Aspartyl-Glycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2999.5	Semi standard non polar	33892256
Aspartyl-Glycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2826.5	Standard non polar	33892256
Aspartyl-Glycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(CC(=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	3210.0	Semi standard non polar	33892256
Aspartyl-Glycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(CC(=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	3021.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Glycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-9ceccdfd812bdb943dd2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Glycine GC-MS (2 TMS) - 70eV, Positive	splash10-022c-6910000000-40314da9acf1f34f7cee	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Glycine 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 - Aspartyl-Glycine 10V, Positive-QTOF	splash10-00di-3900000000-d5a12b23ce3ecef14e12	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glycine 20V, Positive-QTOF	splash10-05i9-9300000000-db16e09aedc712287fa9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glycine 40V, Positive-QTOF	splash10-006x-9000000000-29562ef531b8638cbb47	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glycine 10V, Negative-QTOF	splash10-000i-0900000000-b88d8ee7bc7c5ec860a0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glycine 20V, Negative-QTOF	splash10-00di-4900000000-c41cba50c67ff7a4f570	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glycine 40V, Negative-QTOF	splash10-00di-9200000000-b09595dce02085638a5b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glycine 10V, Positive-QTOF	splash10-00gr-6900000000-37dbc7f8eb58dcd1ea83	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glycine 20V, Positive-QTOF	splash10-000i-9200000000-74413bfbd703950bad62	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glycine 40V, Positive-QTOF	splash10-0ab9-9000000000-cb5194993951288b8d5e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glycine 10V, Negative-QTOF	splash10-0079-2900000000-0527bd1e1a72323bebbf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glycine 20V, Negative-QTOF	splash10-0fg2-9700000000-0959eb933a034e6a0219	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glycine 40V, Negative-QTOF	splash10-05fr-9100000000-e50d21eea077cd6b7cff	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB111808

KNApSAcK ID

Not Available

Chemspider ID

267283

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

302429

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

Sandberg M, Li X, Folestad S, Weber SG, Orwar O: Liquid chromatographic determination of acidic beta-aspartyl and gamma-glutamyl peptides in extracts of rat brain. Anal Biochem. 1994 Feb 15;217(1):48-61. [PubMed:7911284 ]
Collinder E, Lindholm A, Midtvedt T, Norin E: Six intestinal microflora-associated characteristics in sport horses. Equine Vet J. 2000 May;32(3):222-7. [PubMed:10836477 ]
Collinder E, Berge GN, Gronvold B, Lindholm A, Midtved T, Norin E: Influence of bacitracin on microbial functions in the gastrointestinal tract of horses. Equine Vet J. 2000 Jul;32(4):345-50. [PubMed:10952385 ]
Norin KE: Influence of antibiotics on some intestinal microflora associated characteristics. Anaerobe. 1997 Apr-Jun;3(2-3):145-8. [PubMed:16887579 ]
Varga V, Janaky R, Saransaari P, Oja SS: Endogenous gamma-L-glutamyl and beta-L-aspartyl peptides and excitatory aminoacidergic neurotransmission in the brain. Neuropeptides. 1994 Jul;27(1):19-26. [PubMed:7969817 ]
Sovago I, Farkas E, Bertalan C, Lebkiri A, Kowalik-Jankowska T, Kozlowski H: Copper(II) complexes of dipeptides containing aspartyl, glutamyl, and histidyl residues in the side chain. J Inorg Biochem. 1993 Sep;51(4):715-26. [PubMed:7902418 ]
Collinder E, Cardona ME, Kozakova H, Norin E, Stern S, Midtvedt T: Biochemical intestinal parameters in pigs reared outdoors and indoors, and in germ-free pigs. J Vet Med A Physiol Pathol Clin Med. 2002 May;49(4):203-9. [PubMed:12069263 ]
Bagriantseva OV, Kalamkarova LI, Rokutova AV, Aznametova GK, Idrisova RS: [The diagnosis of intestinal dysbacteriosis by the spectrum of fecal amino acids]. Zh Mikrobiol Epidemiol Immunobiol. 1999 Jul-Aug;(4):67-9. [PubMed:10852057 ]
Benno P, Alam M, Henriksson K, Norin E, Uribe A, Midtvedt T: Abnormal colonic microbial function in patients with rheumatoid arthritis. Scand J Rheumatol. 1994;23(6):311-5. [PubMed:7801055 ]
Cardona ME, Kozakova H, Collinder E, Persson AK, Midtvedt T, Norin E: Biochemical intestinal parameters in germ-free minipigs and rats and in ex-germ-free minipigs and rats monoassociated with Escherichia coli. J Vet Med A Physiol Pathol Clin Med. 2005 Apr;52(3):109-13. [PubMed:15836440 ]
Kelo E, Noronkoski T, Stoineva IB, Petkov DD, Mononen I: Beta-aspartylpeptides as substrates of L-asparaginases from Escherichia coli and Erwinia chrysanthemi. FEBS Lett. 2002 Sep 25;528(1-3):130-2. [PubMed:12297292 ]
Becker N, Kunath J, Loh G, Blaut M: Human intestinal microbiota: characterization of a simplified and stable gnotobiotic rat model. Gut Microbes. 2011 Jan-Feb;2(1):25-33. doi: 10.4161/gmic.2.1.14651. [PubMed:21637015 ]

Showing metabocard for Aspartyl-Glycine (HMDB0028753)

MOL for HMDB0028753 (Aspartyl-Glycine)

3D MOL for HMDB0028753 (Aspartyl-Glycine)

3D SDF for HMDB0028753 (Aspartyl-Glycine)

3D-SDF for HMDB0028753 (Aspartyl-Glycine)

PDB for HMDB0028753 (Aspartyl-Glycine)

3D PDB for HMDB0028753 (Aspartyl-Glycine)

SMILES for HMDB0028753 (Aspartyl-Glycine)

INCHI for HMDB0028753 (Aspartyl-Glycine)

Structure for HMDB0028753 (Aspartyl-Glycine)

3D Structure for HMDB0028753 (Aspartyl-Glycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra