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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:31 UTC

Update Date

2021-09-14 15:20:33 UTC

HMDB ID

HMDB0028797

Secondary Accession Numbers

HMDB28797

Metabolite Identification

Common Name

Glutaminylglycine

Description

Glutaminylglycine, also known as L-GLN-gly or QG, 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. Glutaminylglycine 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 glutaminylglycine a potential biomarker for the consumption of these foods. Glutaminylglycine 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 a significant number of articles have been published on Glutaminylglycine.

Structure

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


  Mrv1652304062013362D          

 14 13  0  0  0  0            999 V2000
 2500.3574 2500.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.6425 2499.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9276 2500.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2124 2499.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4975 2500.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7826 2499.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4975 2501.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6425 2498.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0723 2499.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7875 2500.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5024 2499.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2173 2500.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5024 2498.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3574 2501.0315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  1  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  9 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>
HMDB0028797

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N3O4/c8-4(1-2-5(9)11)7(14)10-3-6(12)13/h4H,1-3,8H2,(H2,9,11)(H,10,14)(H,12,13)/t4-/m0/s1

> <INCHI_KEY>
JEFZIKRIDLHOIF-BYPYZUCNSA-N

> <FORMULA>
C7H13N3O4

> <MOLECULAR_WEIGHT>
203.198

> <EXACT_MASS>
203.090605911

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.33153001769097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-2-amino-4-carbamoylbutanamido]acetic acid

> <ALOGPS_LOGP>
-3.31

> <JCHEM_LOGP>
-5.10872370691333

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.161750420662951

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.532645531445243

> <JCHEM_PKA_STRONGEST_BASIC>
8.22597768419463

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
45.91340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-amino-4-carbamoylbutanamido]acetic 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    4667.3344667.051   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4665.9994666.282   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    4664.6654667.051   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    4663.3304666.282   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4661.9954667.051   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    4660.6614666.282   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    4661.9954668.592   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    4665.9994664.741   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    4668.6684666.282   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4670.0034667.051   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4671.3384666.282   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0    4672.6724667.051   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0    4671.3384664.741   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0    4667.3344668.592   0.000  0.00  0.00           N+0
CONECT    1    2    9   14                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2                                                            
CONECT    9    1   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    1                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0028797
HETATM    1  N1  UNL     1       3.276   1.798  -2.037  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.055   0.872  -1.001  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.005   0.622  -0.215  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.770   0.168  -0.777  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.838  -0.764   0.408  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.560  -1.486   0.660  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.140  -2.309  -0.455  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.491  -0.504   1.038  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.214   0.269   2.008  1.00  0.00           O  
HETATM   10  N3  UNL     1      -1.731  -0.432   0.355  1.00  0.00           N  
HETATM   11  C6  UNL     1      -2.702   0.549   0.780  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.934   0.498  -0.025  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.079  -0.311  -0.953  1.00  0.00           O  
HETATM   14  O4  UNL     1      -4.949   1.391   0.281  1.00  0.00           O  
HETATM   15  H1  UNL     1       2.488   2.350  -2.405  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.219   1.929  -2.428  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.013   0.947  -0.547  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.434  -0.406  -1.657  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.090  -0.186   1.318  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.649  -1.525   0.270  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.717  -2.170   1.517  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.896  -2.870  -0.855  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.142  -1.624  -1.219  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.940  -1.072  -0.436  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.243   1.550   0.720  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.977   0.313   1.842  1.00  0.00           H  
HETATM   27  H13 UNL     1      -4.748   2.402   0.297  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    3    4
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7    8   21
CONECT    7   22   23
CONECT    8    9    9   10
CONECT   10   11   24
CONECT   11   12   25   26
CONECT   12   13   13   14
CONECT   14   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Glutaminyl-glycine	ChEBI
L-GLN-Gly	ChEBI
QG	ChEBI
NSC 350592	HMDB
GLN-Gly	HMDB
L-Glutaminylglycine	HMDB
Glutamine glycine dipeptide	HMDB
Glutamine-glycine dipeptide	HMDB
Q-g Dipeptide	HMDB
QG Dipeptide	HMDB
N-L-Glutaminylglycine	HMDB
N-Glutaminylglycine	HMDB
Glutaminylglycine	HMDB, ChEBI

Chemical Formula

C₇H₁₃N₃O₄

Average Molecular Weight

203.198

Monoisotopic Molecular Weight

203.090605911

IUPAC Name

2-[(2S)-2-amino-4-carbamoylbutanamido]acetic acid

Traditional Name

[(2S)-2-amino-4-carbamoylbutanamido]acetic acid

CAS Registry Number

2650-65-9

SMILES

N[C@@H](CCC(N)=O)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C7H13N3O4/c8-4(1-2-5(9)11)7(14)10-3-6(12)13/h4H,1-3,8H2,(H2,9,11)(H,10,14)(H,12,13)/t4-/m0/s1

InChI Key

JEFZIKRIDLHOIF-BYPYZUCNSA-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
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Amino acid or derivatives
Carboxamide group
Carboxylic acid salt
Amino acid
Primary carboxylic acid amide
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organonitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Organic zwitterion
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73848 )

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	-5.11	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	15.5 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-5.1	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	45.91 m³·mol⁻¹	ChemAxon
Polarizability	19.33 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]+	142.607	30932474
DeepCCS	[M-H]-	140.212	30932474
DeepCCS	[M-2H]-	175.23	30932474
DeepCCS	[M+Na]+	149.74	30932474
AllCCS	[M+H]+	143.1	32859911
AllCCS	[M+H-H2O]+	139.5	32859911
AllCCS	[M+NH4]+	146.4	32859911
AllCCS	[M+Na]+	147.4	32859911
AllCCS	[M-H]-	141.2	32859911
AllCCS	[M+Na-2H]-	142.1	32859911
AllCCS	[M+HCOO]-	143.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glutaminylglycine	N[C@@H](CCC(N)=O)C(=O)NCC(O)=O	2787.1	Standard polar	33892256
Glutaminylglycine	N[C@@H](CCC(N)=O)C(=O)NCC(O)=O	1855.0	Standard non polar	33892256
Glutaminylglycine	N[C@@H](CCC(N)=O)C(=O)NCC(O)=O	2369.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glutaminylglycine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CCC(N)=O	2129.5	Semi standard non polar	33892256
Glutaminylglycine,1TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)NCC(=O)O	2141.6	Semi standard non polar	33892256
Glutaminylglycine,1TMS,isomer #3	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)NCC(=O)O	2169.7	Semi standard non polar	33892256
Glutaminylglycine,1TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CCC(N)=O	2135.8	Semi standard non polar	33892256
Glutaminylglycine,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)NCC(=O)O[Si](C)(C)C	2219.3	Semi standard non polar	33892256
Glutaminylglycine,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)NCC(=O)O[Si](C)(C)C	2122.9	Standard non polar	33892256
Glutaminylglycine,2TMS,isomer #2	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C	2248.0	Semi standard non polar	33892256
Glutaminylglycine,2TMS,isomer #2	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C	2145.6	Standard non polar	33892256
Glutaminylglycine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2139.3	Semi standard non polar	33892256
Glutaminylglycine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2106.2	Standard non polar	33892256
Glutaminylglycine,2TMS,isomer #4	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O	2243.3	Semi standard non polar	33892256
Glutaminylglycine,2TMS,isomer #4	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O	2169.4	Standard non polar	33892256
Glutaminylglycine,2TMS,isomer #5	C[Si](C)(C)N([C@@H](CCC(N)=O)C(=O)NCC(=O)O)[Si](C)(C)C	2315.0	Semi standard non polar	33892256
Glutaminylglycine,2TMS,isomer #5	C[Si](C)(C)N([C@@H](CCC(N)=O)C(=O)NCC(=O)O)[Si](C)(C)C	2148.6	Standard non polar	33892256
Glutaminylglycine,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N(CC(=O)O)[Si](C)(C)C	2197.3	Semi standard non polar	33892256
Glutaminylglycine,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N(CC(=O)O)[Si](C)(C)C	2127.7	Standard non polar	33892256
Glutaminylglycine,2TMS,isomer #7	C[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)NCC(=O)O)[Si](C)(C)C	2340.6	Semi standard non polar	33892256
Glutaminylglycine,2TMS,isomer #7	C[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)NCC(=O)O)[Si](C)(C)C	2144.1	Standard non polar	33892256
Glutaminylglycine,2TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C	2191.3	Semi standard non polar	33892256
Glutaminylglycine,2TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C	2194.7	Standard non polar	33892256
Glutaminylglycine,3TMS,isomer #1	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2287.1	Semi standard non polar	33892256
Glutaminylglycine,3TMS,isomer #1	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2256.0	Standard non polar	33892256
Glutaminylglycine,3TMS,isomer #10	C[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2286.9	Semi standard non polar	33892256
Glutaminylglycine,3TMS,isomer #10	C[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2266.4	Standard non polar	33892256
Glutaminylglycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2366.8	Semi standard non polar	33892256
Glutaminylglycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2238.0	Standard non polar	33892256
Glutaminylglycine,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2193.1	Semi standard non polar	33892256
Glutaminylglycine,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2196.6	Standard non polar	33892256
Glutaminylglycine,3TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2346.6	Semi standard non polar	33892256
Glutaminylglycine,3TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2218.1	Standard non polar	33892256
Glutaminylglycine,3TMS,isomer #5	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2182.9	Semi standard non polar	33892256
Glutaminylglycine,3TMS,isomer #5	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2259.9	Standard non polar	33892256
Glutaminylglycine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	2366.1	Semi standard non polar	33892256
Glutaminylglycine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	2234.4	Standard non polar	33892256
Glutaminylglycine,3TMS,isomer #7	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2396.7	Semi standard non polar	33892256
Glutaminylglycine,3TMS,isomer #7	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2269.2	Standard non polar	33892256
Glutaminylglycine,3TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2251.1	Semi standard non polar	33892256
Glutaminylglycine,3TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2289.0	Standard non polar	33892256
Glutaminylglycine,3TMS,isomer #9	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2311.6	Semi standard non polar	33892256
Glutaminylglycine,3TMS,isomer #9	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2232.0	Standard non polar	33892256
Glutaminylglycine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2342.4	Semi standard non polar	33892256
Glutaminylglycine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2313.5	Standard non polar	33892256
Glutaminylglycine,4TMS,isomer #2	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2397.0	Semi standard non polar	33892256
Glutaminylglycine,4TMS,isomer #2	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2358.8	Standard non polar	33892256
Glutaminylglycine,4TMS,isomer #3	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2230.2	Semi standard non polar	33892256
Glutaminylglycine,4TMS,isomer #3	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2312.0	Standard non polar	33892256
Glutaminylglycine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2345.9	Semi standard non polar	33892256
Glutaminylglycine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2297.2	Standard non polar	33892256
Glutaminylglycine,4TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2265.9	Semi standard non polar	33892256
Glutaminylglycine,4TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2324.1	Standard non polar	33892256
Glutaminylglycine,4TMS,isomer #6	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2485.1	Semi standard non polar	33892256
Glutaminylglycine,4TMS,isomer #6	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2350.7	Standard non polar	33892256
Glutaminylglycine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2361.4	Semi standard non polar	33892256
Glutaminylglycine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2347.5	Standard non polar	33892256
Glutaminylglycine,4TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2391.8	Semi standard non polar	33892256
Glutaminylglycine,4TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2375.9	Standard non polar	33892256
Glutaminylglycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2491.2	Semi standard non polar	33892256
Glutaminylglycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2430.9	Standard non polar	33892256
Glutaminylglycine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2323.2	Semi standard non polar	33892256
Glutaminylglycine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2379.7	Standard non polar	33892256
Glutaminylglycine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2389.0	Semi standard non polar	33892256
Glutaminylglycine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2405.4	Standard non polar	33892256
Glutaminylglycine,5TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2500.1	Semi standard non polar	33892256
Glutaminylglycine,5TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2452.5	Standard non polar	33892256
Glutaminylglycine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2538.4	Semi standard non polar	33892256
Glutaminylglycine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2485.0	Standard non polar	33892256
Glutaminylglycine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CCC(N)=O	2386.3	Semi standard non polar	33892256
Glutaminylglycine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)NCC(=O)O	2414.1	Semi standard non polar	33892256
Glutaminylglycine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)NCC(=O)O	2456.9	Semi standard non polar	33892256
Glutaminylglycine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CCC(N)=O	2392.9	Semi standard non polar	33892256
Glutaminylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2704.9	Semi standard non polar	33892256
Glutaminylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2524.7	Standard non polar	33892256
Glutaminylglycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2762.6	Semi standard non polar	33892256
Glutaminylglycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2512.4	Standard non polar	33892256
Glutaminylglycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	2658.0	Semi standard non polar	33892256
Glutaminylglycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	2482.6	Standard non polar	33892256
Glutaminylglycine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	2768.5	Semi standard non polar	33892256
Glutaminylglycine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	2535.7	Standard non polar	33892256
Glutaminylglycine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([C@@H](CCC(N)=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	2788.9	Semi standard non polar	33892256
Glutaminylglycine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([C@@H](CCC(N)=O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	2553.1	Standard non polar	33892256
Glutaminylglycine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2704.4	Semi standard non polar	33892256
Glutaminylglycine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2516.8	Standard non polar	33892256
Glutaminylglycine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	2801.1	Semi standard non polar	33892256
Glutaminylglycine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	2532.9	Standard non polar	33892256
Glutaminylglycine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2711.8	Semi standard non polar	33892256
Glutaminylglycine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2545.4	Standard non polar	33892256
Glutaminylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2969.2	Semi standard non polar	33892256
Glutaminylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2766.4	Standard non polar	33892256
Glutaminylglycine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2954.7	Semi standard non polar	33892256
Glutaminylglycine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2799.8	Standard non polar	33892256
Glutaminylglycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3029.3	Semi standard non polar	33892256
Glutaminylglycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2796.1	Standard non polar	33892256
Glutaminylglycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2918.2	Semi standard non polar	33892256
Glutaminylglycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2754.5	Standard non polar	33892256
Glutaminylglycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3002.8	Semi standard non polar	33892256
Glutaminylglycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2779.8	Standard non polar	33892256
Glutaminylglycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2904.4	Semi standard non polar	33892256
Glutaminylglycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2780.5	Standard non polar	33892256
Glutaminylglycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	3048.7	Semi standard non polar	33892256
Glutaminylglycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	2793.8	Standard non polar	33892256
Glutaminylglycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3077.7	Semi standard non polar	33892256
Glutaminylglycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2795.4	Standard non polar	33892256
Glutaminylglycine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2977.3	Semi standard non polar	33892256
Glutaminylglycine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2773.7	Standard non polar	33892256
Glutaminylglycine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2986.7	Semi standard non polar	33892256
Glutaminylglycine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2783.9	Standard non polar	33892256
Glutaminylglycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3222.6	Semi standard non polar	33892256
Glutaminylglycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2998.2	Standard non polar	33892256
Glutaminylglycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3298.2	Semi standard non polar	33892256
Glutaminylglycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3000.5	Standard non polar	33892256
Glutaminylglycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[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	3141.8	Semi standard non polar	33892256
Glutaminylglycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[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	2960.8	Standard non polar	33892256
Glutaminylglycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3224.1	Semi standard non polar	33892256
Glutaminylglycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3009.1	Standard non polar	33892256
Glutaminylglycine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3157.0	Semi standard non polar	33892256
Glutaminylglycine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3015.8	Standard non polar	33892256
Glutaminylglycine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3348.5	Semi standard non polar	33892256
Glutaminylglycine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3052.1	Standard non polar	33892256
Glutaminylglycine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3231.8	Semi standard non polar	33892256
Glutaminylglycine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3011.8	Standard non polar	33892256
Glutaminylglycine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](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	3256.0	Semi standard non polar	33892256
Glutaminylglycine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](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	3015.5	Standard non polar	33892256
Glutaminylglycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CCC(=O)N([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	3556.5	Semi standard non polar	33892256
Glutaminylglycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CCC(=O)N([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	3222.8	Standard non polar	33892256
Glutaminylglycine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[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	3414.2	Semi standard non polar	33892256
Glutaminylglycine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[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	3179.5	Standard non polar	33892256
Glutaminylglycine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](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	3443.4	Semi standard non polar	33892256
Glutaminylglycine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC[C@@H](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	3189.5	Standard non polar	33892256
Glutaminylglycine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CCC(=O)N([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	3532.4	Semi standard non polar	33892256
Glutaminylglycine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CCC(=O)N([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	3250.0	Standard non polar	33892256
Glutaminylglycine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CCC(=O)N([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)[Si](C)(C)C(C)(C)C	3722.9	Semi standard non polar	33892256
Glutaminylglycine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CCC(=O)N([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)[Si](C)(C)C(C)(C)C	3418.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glutaminylglycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutaminylglycine 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 - Glutaminylglycine 10V, Positive-QTOF	splash10-0f79-2920000000-14d3baaa472c7428eaee	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylglycine 20V, Positive-QTOF	splash10-0kcr-9600000000-95cff1eb7b18f4d197d2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylglycine 40V, Positive-QTOF	splash10-0a4i-9000000000-c1ee0dffdb5a954c909d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylglycine 10V, Negative-QTOF	splash10-0udi-0590000000-cf761df7c60535966b2c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylglycine 20V, Negative-QTOF	splash10-0kml-9720000000-7da9688a90094ccc1538	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylglycine 40V, Negative-QTOF	splash10-0006-9100000000-2bd0051c4b91394f9011	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylglycine 10V, Positive-QTOF	splash10-0udi-2790000000-77bc92fc4d5e58392ba7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylglycine 20V, Positive-QTOF	splash10-001i-9300000000-3d84d94dd638d74107b7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylglycine 40V, Positive-QTOF	splash10-0a59-9000000000-bdf9fd9d53f5d0aac9a7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylglycine 10V, Negative-QTOF	splash10-001i-1920000000-45500285597cc2420e1f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylglycine 20V, Negative-QTOF	splash10-0g59-8910000000-8ecc5f7b5b77ecaefd60	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylglycine 40V, Negative-QTOF	splash10-00dl-9000000000-cc8df205b235b74316d9	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB111846

KNApSAcK ID

Not Available

Chemspider ID

5360815

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6992690

PDB ID

Not Available

ChEBI ID

73848

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

Kee AJ, Smith RC, Gross AS, Madsen DC, Rowe B: The effect of dipeptide structure on dipeptide and amino acid clearance in rats. Metabolism. 1994 Nov;43(11):1373-8. [PubMed:7968592 ]
Kitaoka M, Tsuruda Y, Tanaka Y, Goto M, Mitsumori M, Hayashi K, Hiraishi Y, Miyawaki K, Noji S, Kamiya N: Transglutaminase-mediated synthesis of a DNA-(enzyme)n probe for highly sensitive DNA detection. Chemistry. 2011 May 2;17(19):5387-92. doi: 10.1002/chem.201003744. Epub 2011 Apr 5. [PubMed:21469233 ]
Abe T, Chung SI, DiAugustine RP, Folk JE: Rabbit liver transglutaminase: physical, chemical, and catalytic properties. Biochemistry. 1977 Dec 13;16(25):5495-501. [PubMed:21685 ]
Inoue M, Morino Y: Inactivation of renal gamma-glutamyl transferase by 6-diazo-5-oxo-L-norleucylglycine, an inactive precursor of affinity-labeling reagent. Proc Natl Acad Sci U S A. 1981 Jan;78(1):46-9. [PubMed:6113588 ]
Kamiya N, Abe H, Goto M, Tsuji Y, Jikuya H: Fluorescent substrates for covalent protein labeling catalyzed by microbial transglutaminase. Org Biomol Chem. 2009 Sep 7;7(17):3407-12. doi: 10.1039/b904046c. Epub 2009 Jun 30. [PubMed:19675894 ]
Yang MT, Chang CH, Wang JM, Wu TK, Wang YK, Chang CY, Li TT: Crystal structure and inhibition studies of transglutaminase from Streptomyces mobaraense. J Biol Chem. 2011 Mar 4;286(9):7301-7. doi: 10.1074/jbc.M110.203315. Epub 2010 Dec 29. [PubMed:21193394 ]
Pasternack R, Laurent HP, Ruth T, Kaiser A, Schon N, Fuchsbauer HL: A fluorescent substrate of transglutaminase for detection and characterization of glutamine acceptor compounds. Anal Biochem. 1997 Jun 15;249(1):54-60. [PubMed:9193708 ]
Suchanek G, Kreil G: Translation of melittin messenger RNA in vitro yields a product terminating with glutaminylglycine rather than with glutaminamide. Proc Natl Acad Sci U S A. 1977 Mar;74(3):975-8. [PubMed:265590 ]
Kamiya N, Abe H: New fluorescent substrates of microbial transglutaminase and its application to peptide tag-directed covalent protein labeling. Methods Mol Biol. 2011;751:81-94. doi: 10.1007/978-1-61779-151-2_7. [PubMed:21674327 ]
Fink ML, Shao YY, Kersh GJ: A fluorometric, high-performance liquid chromatographic assay for transglutaminase activity. Anal Biochem. 1992 Mar;201(2):270-6. [PubMed:1352948 ]
Leyton P, Saladino R, Crestini C, Campos-Vallette M, Paipa C, Berrios A, Fuentes S, Zarate RA: Influence of TiO2 on prebiotic thermal synthesis of the Gly-Gln polymer. Amino Acids. 2012 Jun;42(6):2079-88. doi: 10.1007/s00726-011-0939-6. Epub 2011 May 24. [PubMed:21607746 ]

Showing metabocard for Glutaminylglycine (HMDB0028797)

MOL for HMDB0028797 (Glutaminylglycine)

3D MOL for HMDB0028797 (Glutaminylglycine)

3D SDF for HMDB0028797 (Glutaminylglycine)

3D-SDF for HMDB0028797 (Glutaminylglycine)

PDB for HMDB0028797 (Glutaminylglycine)

3D PDB for HMDB0028797 (Glutaminylglycine)

SMILES for HMDB0028797 (Glutaminylglycine)

INCHI for HMDB0028797 (Glutaminylglycine)

Structure for HMDB0028797 (Glutaminylglycine)

3D Structure for HMDB0028797 (Glutaminylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra