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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:42 UTC

Update Date

2023-02-21 17:18:36 UTC

HMDB ID

HMDB0028840

Secondary Accession Numbers

HMDB28840

Metabolite Identification

Common Name

Glycyl-Glutamate

Description

Glycyl-Glutamate is a dipeptide composed of glycine and glutamate. 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

  Mrv1652304062013422D          

 14 13  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 N   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
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    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
    6.5704    2.1434    0.0000 C   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
    5.8559    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028840

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O5/c8-3-5(10)9-4(7(13)14)1-2-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)

> <INCHI_KEY>
IEFJWDNGDZAYNZ-UHFFFAOYSA-N

> <FORMULA>
C7H12N2O5

> <MOLECULAR_WEIGHT>
204.182

> <EXACT_MASS>
204.074621494

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.784593258552242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-aminoacetamido)pentanedioic acid

> <ALOGPS_LOGP>
-3.54

> <JCHEM_LOGP>
-4.610645640358547

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.020801097743273

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.173524040252145

> <JCHEM_PKA_STRONGEST_BASIC>
8.139560109176498

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
44.0912

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-aminoacetamido)pentanedioic 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       5.596   4.771   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.264   6.311   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       9.597   4.001   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.931   6.311   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.265   7.081   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.597   7.081   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   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
Glycyl-glutamic acid	Generator
g-e Dipeptide	HMDB
GE dipeptide	HMDB
Gly-glu	HMDB
Glycine glutamate dipeptide	HMDB
Glycine-glutamate dipeptide	HMDB
Glycylglutamate	HMDB
L-Glycyl-L-glutamate	HMDB
N-Glycylglutamic acid	HMDB
2-[(2-Amino-1-hydroxyethylidene)amino]pentanedioate	HMDB

Chemical Formula

C₇H₁₂N₂O₅

Average Molecular Weight

204.182

Monoisotopic Molecular Weight

204.074621494

IUPAC Name

2-(2-aminoacetamido)pentanedioic acid

Traditional Name

2-(2-aminoacetamido)pentanedioic acid

CAS Registry Number

Not Available

SMILES

NCC(=O)NC(CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H12N2O5/c8-3-5(10)9-4(7(13)14)1-2-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)

InChI Key

IEFJWDNGDZAYNZ-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
Glutamic 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 acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Organonitrogen compound
Organic oxygen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028840)

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	-4.61	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	67.3 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-4.6	ChemAxon
logS	-0.85	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	8.14	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	6	ChemAxon
Refractivity	44.09 m³·mol⁻¹	ChemAxon
Polarizability	18.78 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]+	146.778	31661259
DarkChem	[M-H]-	141.173	31661259
DeepCCS	[M+H]+	139.7	30932474
DeepCCS	[M-H]-	135.872	30932474
DeepCCS	[M-2H]-	173.256	30932474
DeepCCS	[M+Na]+	148.795	30932474
AllCCS	[M+H]+	143.8	32859911
AllCCS	[M+H-H2O]+	140.2	32859911
AllCCS	[M+NH4]+	147.2	32859911
AllCCS	[M+Na]+	148.1	32859911
AllCCS	[M-H]-	140.0	32859911
AllCCS	[M+Na-2H]-	140.9	32859911
AllCCS	[M+HCOO]-	142.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycyl-Glutamate	NCC(=O)NC(CCC(O)=O)C(O)=O	2810.1	Standard polar	33892256
Glycyl-Glutamate	NCC(=O)NC(CCC(O)=O)C(O)=O	1749.9	Standard non polar	33892256
Glycyl-Glutamate	NCC(=O)NC(CCC(O)=O)C(O)=O	2141.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycyl-Glutamate,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)CN)C(=O)O	1990.5	Semi standard non polar	33892256
Glycyl-Glutamate,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)CN	1965.1	Semi standard non polar	33892256
Glycyl-Glutamate,1TMS,isomer #3	C[Si](C)(C)NCC(=O)NC(CCC(=O)O)C(=O)O	2019.0	Semi standard non polar	33892256
Glycyl-Glutamate,1TMS,isomer #4	C[Si](C)(C)N(C(=O)CN)C(CCC(=O)O)C(=O)O	1999.2	Semi standard non polar	33892256
Glycyl-Glutamate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)CN)C(=O)O[Si](C)(C)C	2020.8	Semi standard non polar	33892256
Glycyl-Glutamate,2TMS,isomer #2	C[Si](C)(C)NCC(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O	2078.8	Semi standard non polar	33892256
Glycyl-Glutamate,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)CN)[Si](C)(C)C	2020.2	Semi standard non polar	33892256
Glycyl-Glutamate,2TMS,isomer #4	C[Si](C)(C)NCC(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2085.8	Semi standard non polar	33892256
Glycyl-Glutamate,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)CN)[Si](C)(C)C	2020.2	Semi standard non polar	33892256
Glycyl-Glutamate,2TMS,isomer #6	C[Si](C)(C)N(CC(=O)NC(CCC(=O)O)C(=O)O)[Si](C)(C)C	2207.2	Semi standard non polar	33892256
Glycyl-Glutamate,2TMS,isomer #7	C[Si](C)(C)NCC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2109.1	Semi standard non polar	33892256
Glycyl-Glutamate,3TMS,isomer #1	C[Si](C)(C)NCC(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2113.4	Semi standard non polar	33892256
Glycyl-Glutamate,3TMS,isomer #1	C[Si](C)(C)NCC(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2026.9	Standard non polar	33892256
Glycyl-Glutamate,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CN)[Si](C)(C)C	2012.2	Semi standard non polar	33892256
Glycyl-Glutamate,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CN)[Si](C)(C)C	2020.6	Standard non polar	33892256
Glycyl-Glutamate,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2274.9	Semi standard non polar	33892256
Glycyl-Glutamate,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2185.7	Standard non polar	33892256
Glycyl-Glutamate,3TMS,isomer #4	C[Si](C)(C)NCC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2116.2	Semi standard non polar	33892256
Glycyl-Glutamate,3TMS,isomer #4	C[Si](C)(C)NCC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2141.8	Standard non polar	33892256
Glycyl-Glutamate,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)CN([Si](C)(C)C)[Si](C)(C)C	2270.8	Semi standard non polar	33892256
Glycyl-Glutamate,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)CN([Si](C)(C)C)[Si](C)(C)C	2141.7	Standard non polar	33892256
Glycyl-Glutamate,3TMS,isomer #6	C[Si](C)(C)NCC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2111.7	Semi standard non polar	33892256
Glycyl-Glutamate,3TMS,isomer #6	C[Si](C)(C)NCC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2086.9	Standard non polar	33892256
Glycyl-Glutamate,3TMS,isomer #7	C[Si](C)(C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(CCC(=O)O)C(=O)O	2232.0	Semi standard non polar	33892256
Glycyl-Glutamate,3TMS,isomer #7	C[Si](C)(C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(CCC(=O)O)C(=O)O	2197.5	Standard non polar	33892256
Glycyl-Glutamate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2269.4	Semi standard non polar	33892256
Glycyl-Glutamate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2175.2	Standard non polar	33892256
Glycyl-Glutamate,4TMS,isomer #2	C[Si](C)(C)NCC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2106.0	Semi standard non polar	33892256
Glycyl-Glutamate,4TMS,isomer #2	C[Si](C)(C)NCC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2122.3	Standard non polar	33892256
Glycyl-Glutamate,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2254.3	Semi standard non polar	33892256
Glycyl-Glutamate,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2255.5	Standard non polar	33892256
Glycyl-Glutamate,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2270.9	Semi standard non polar	33892256
Glycyl-Glutamate,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2210.4	Standard non polar	33892256
Glycyl-Glutamate,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2271.7	Semi standard non polar	33892256
Glycyl-Glutamate,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2242.5	Standard non polar	33892256
Glycyl-Glutamate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)CN)C(=O)O	2250.1	Semi standard non polar	33892256
Glycyl-Glutamate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)CN	2235.3	Semi standard non polar	33892256
Glycyl-Glutamate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC(=O)NC(CCC(=O)O)C(=O)O	2269.2	Semi standard non polar	33892256
Glycyl-Glutamate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CN)C(CCC(=O)O)C(=O)O	2248.4	Semi standard non polar	33892256
Glycyl-Glutamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)CN)C(=O)O[Si](C)(C)C(C)(C)C	2482.4	Semi standard non polar	33892256
Glycyl-Glutamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2545.3	Semi standard non polar	33892256
Glycyl-Glutamate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)CN)[Si](C)(C)C(C)(C)C	2495.1	Semi standard non polar	33892256
Glycyl-Glutamate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2539.8	Semi standard non polar	33892256
Glycyl-Glutamate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)CN)[Si](C)(C)C(C)(C)C	2483.9	Semi standard non polar	33892256
Glycyl-Glutamate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)NC(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2638.2	Semi standard non polar	33892256
Glycyl-Glutamate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2554.4	Semi standard non polar	33892256
Glycyl-Glutamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2732.7	Semi standard non polar	33892256
Glycyl-Glutamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2613.9	Standard non polar	33892256
Glycyl-Glutamate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN)[Si](C)(C)C(C)(C)C	2675.8	Semi standard non polar	33892256
Glycyl-Glutamate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN)[Si](C)(C)C(C)(C)C	2569.4	Standard non polar	33892256
Glycyl-Glutamate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2914.5	Semi standard non polar	33892256
Glycyl-Glutamate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2712.5	Standard non polar	33892256
Glycyl-Glutamate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2787.1	Semi standard non polar	33892256
Glycyl-Glutamate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCC(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2652.6	Standard non polar	33892256
Glycyl-Glutamate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2907.8	Semi standard non polar	33892256
Glycyl-Glutamate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2663.4	Standard non polar	33892256
Glycyl-Glutamate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2770.5	Semi standard non polar	33892256
Glycyl-Glutamate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2614.5	Standard non polar	33892256
Glycyl-Glutamate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C(=O)O	2883.5	Semi standard non polar	33892256
Glycyl-Glutamate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C(=O)O	2690.1	Standard non polar	33892256
Glycyl-Glutamate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3117.2	Semi standard non polar	33892256
Glycyl-Glutamate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2887.4	Standard non polar	33892256
Glycyl-Glutamate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(=O)N(C(CCC(=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	2953.4	Semi standard non polar	33892256
Glycyl-Glutamate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(=O)N(C(CCC(=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	2828.2	Standard non polar	33892256
Glycyl-Glutamate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3119.2	Semi standard non polar	33892256
Glycyl-Glutamate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2910.8	Standard non polar	33892256
Glycyl-Glutamate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3119.1	Semi standard non polar	33892256
Glycyl-Glutamate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2881.9	Standard non polar	33892256
Glycyl-Glutamate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3310.3	Semi standard non polar	33892256
Glycyl-Glutamate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3080.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-9700000000-5216c66b3449bcbc7557	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyl-Glutamate GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-04	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 - Glycyl-Glutamate 10V, Positive-QTOF	splash10-052r-3910000000-be4d9cb3d8b3c035f1b7	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Glutamate 20V, Positive-QTOF	splash10-053r-9800000000-a5c28d4c72e0d015b33c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Glutamate 40V, Positive-QTOF	splash10-0kai-9400000000-87a5143f7dc5d60b3c19	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Glutamate 10V, Negative-QTOF	splash10-0udi-0980000000-ec1f16fcdb2c867826c3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Glutamate 20V, Negative-QTOF	splash10-0pbi-1910000000-93a4633867fb34a5afda	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Glutamate 40V, Negative-QTOF	splash10-0kfx-9500000000-0c56745580ac0372e7a7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Glutamate 10V, Positive-QTOF	splash10-0a4j-0960000000-d934a8b1d08cce3aac4c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Glutamate 20V, Positive-QTOF	splash10-0f89-0900000000-a492bd3aa9f7d9bc0dee	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Glutamate 40V, Positive-QTOF	splash10-0zg0-9300000000-9f09f804c3e712ca5c73	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Glutamate 10V, Negative-QTOF	splash10-004i-0900000000-e33ce5021c0438348de5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Glutamate 20V, Negative-QTOF	splash10-0ufr-0900000000-c296afecacdaaaf0d9c6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyl-Glutamate 40V, Negative-QTOF	splash10-0k96-9400000000-fbbccc1df4b2d983114f	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)	2021-09-29	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

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

FDB111879

KNApSAcK ID

Not Available

Chemspider ID

270614

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

306108

PDB ID

Not Available

ChEBI ID

193748

Food Biomarker Ontology

Not Available

VMH ID

GLYGLU

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Guo H, Yang J, Gallazzi F, Prossnitz ER, Sklar LA, Miao Y: Effect of DOTA position on melanoma targeting and pharmacokinetic properties of 111In-labeled lactam bridge-cyclized alpha-melanocyte stimulating hormone peptide. Bioconjug Chem. 2009 Nov;20(11):2162-8. doi: 10.1021/bc9003475. [PubMed:19817405 ]
Dringen R, Kranich O, Loschmann PA, Hamprecht B: Use of dipeptides for the synthesis of glutathione by astroglia-rich primary cultures. J Neurochem. 1997 Aug;69(2):868-74. [PubMed:9231749 ]
Miao Y, Gallazzi F, Guo H, Quinn TP: 111In-labeled lactam bridge-cyclized alpha-melanocyte stimulating hormone peptide analogues for melanoma imaging. Bioconjug Chem. 2008 Feb;19(2):539-47. doi: 10.1021/bc700317w. Epub 2008 Jan 16. [PubMed:18197608 ]
Guo H, Yang J, Shenoy N, Miao Y: Gallium-67-labeled lactam bridge-cyclized alpha-melanocyte stimulating hormone peptide for primary and metastatic melanoma imaging. Bioconjug Chem. 2009 Dec;20(12):2356-63. doi: 10.1021/bc900428x. [PubMed:19919057 ]

Showing metabocard for Glycyl-Glutamate (HMDB0028840)

MOL for HMDB0028840 (Glycyl-Glutamate)

3D MOL for HMDB0028840 (Glycyl-Glutamate)

3D SDF for HMDB0028840 (Glycyl-Glutamate)

3D-SDF for HMDB0028840 (Glycyl-Glutamate)

PDB for HMDB0028840 (Glycyl-Glutamate)

3D PDB for HMDB0028840 (Glycyl-Glutamate)

SMILES for HMDB0028840 (Glycyl-Glutamate)

INCHI for HMDB0028840 (Glycyl-Glutamate)

Structure for HMDB0028840 (Glycyl-Glutamate)

3D Structure for HMDB0028840 (Glycyl-Glutamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra