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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:36:17 UTC

Update Date

2023-02-21 17:26:54 UTC

HMDB ID

HMDB0039222

Secondary Accession Numbers

HMDB39222

Metabolite Identification

Common Name

N-(gamma-Glutamyl)ethanolamine

Description

N-(gamma-Glutamyl)ethanolamine belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-(gamma-Glutamyl)ethanolamine.

Structure

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

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  O   UNK     0       3.338  -4.143   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.090  -3.337   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.697  -4.143   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.338  -1.797   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.944  -1.063   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.944   0.477   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.697  -1.648   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.697  -1.063   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.090  -1.797   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.338  -1.063   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.856   1.566   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.254   3.054   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.163   4.143   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6    7                                                  
CONECT    6    5   11                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    2    8   10                                                  
CONECT   10    9                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0039222
HETATM    1  N1  UNL     1      -3.621   1.006   0.926  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.398   0.364   0.448  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.733   1.264  -0.546  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.466   0.701  -1.098  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.585   0.430  -0.108  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.434   0.685   1.102  1.00  0.00           O  
HETATM    7  N2  UNL     1       1.813  -0.141  -0.530  1.00  0.00           N  
HETATM    8  C5  UNL     1       2.887  -0.431   0.404  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.033  -1.023  -0.366  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.056  -1.293   0.563  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.799  -0.955  -0.113  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.000  -1.802  -0.573  1.00  0.00           O  
HETATM   13  O4  UNL     1      -4.152  -1.354  -0.164  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.901   0.495   1.797  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.447   2.007   1.174  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.791   0.155   1.340  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.451   1.354  -1.416  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.606   2.290  -0.148  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.732  -0.232  -1.679  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.037   1.397  -1.891  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.955  -0.361  -1.542  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.223   0.508   0.883  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.534  -1.108   1.195  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.765  -1.994  -0.832  1.00  0.00           H  
HETATM   25  H12 UNL     1       4.384  -0.334  -1.157  1.00  0.00           H  
HETATM   26  H13 UNL     1       5.215  -0.537   1.172  1.00  0.00           H  
HETATM   27  H14 UNL     1      -4.749  -1.091  -0.926  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3   11   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6    6    7
CONECT    7    8   21
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   26
CONECT   11   12   12   13
CONECT   13   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-(g-Glutamyl)ethanolamine	Generator
N-(Γ-glutamyl)ethanolamine	Generator
N-(g-Glutamyl)ethanolamine, 8ci	HMDB
2-Amino-4-[(2-hydroxyethyl)-C-hydroxycarbonimidoyl]butanoate	HMDB

Chemical Formula

C₇H₁₄N₂O₄

Average Molecular Weight

190.1971

Monoisotopic Molecular Weight

190.095356946

IUPAC Name

2-amino-4-[(2-hydroxyethyl)carbamoyl]butanoic acid

Traditional Name

2-amino-4-[(2-hydroxyethyl)carbamoyl]butanoic acid

CAS Registry Number

2650-74-0

SMILES

NC(CCC(=O)NCCO)C(O)=O

InChI Identifier

InChI=1S/C7H14N2O4/c8-5(7(12)13)1-2-6(11)9-3-4-10/h5,10H,1-4,8H2,(H,9,11)(H,12,13)

InChI Key

DGBJQQBLTDLFMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Alpha-amino acid
N-acylethanolamine
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Alkanolamine
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Primary aliphatic amine
Organic oxygen compound
Primary alcohol
Alcohol
Carbonyl group
Amine
Organic nitrogen compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039222)
Cytoplasm (HMDB: HMDB0039222)

Source

Exogenous

Exogenous (HMDB: HMDB0039222)

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	188.5 - 191 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	39.8 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-4.5	ChemAxon
logS	-0.68	ALOGPS
pKa (Strongest Acidic)	2.15	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	44.3 m³·mol⁻¹	ChemAxon
Polarizability	19.04 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]+	143.303	31661259
DarkChem	[M-H]-	139.331	31661259
DeepCCS	[M+H]+	135.403	30932474
DeepCCS	[M-H]-	131.573	30932474
DeepCCS	[M-2H]-	168.753	30932474
DeepCCS	[M+Na]+	144.209	30932474
AllCCS	[M+H]+	141.4	32859911
AllCCS	[M+H-H2O]+	137.8	32859911
AllCCS	[M+NH4]+	144.8	32859911
AllCCS	[M+Na]+	145.8	32859911
AllCCS	[M-H]-	139.9	32859911
AllCCS	[M+Na-2H]-	141.1	32859911
AllCCS	[M+HCOO]-	142.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(gamma-Glutamyl)ethanolamine	NC(CCC(=O)NCCO)C(O)=O	2845.1	Standard polar	33892256
N-(gamma-Glutamyl)ethanolamine	NC(CCC(=O)NCCO)C(O)=O	1895.6	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine	NC(CCC(=O)NCCO)C(O)=O	2233.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(gamma-Glutamyl)ethanolamine,1TMS,isomer #1	C[Si](C)(C)OCCNC(=O)CCC(N)C(=O)O	1970.0	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)NCCO	1961.1	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,1TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)NCCO)C(=O)O	2026.4	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,1TMS,isomer #4	C[Si](C)(C)N(CCO)C(=O)CCC(N)C(=O)O	1966.3	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,2TMS,isomer #1	C[Si](C)(C)OCCNC(=O)CCC(N)C(=O)O[Si](C)(C)C	1972.8	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,2TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)NCCO[Si](C)(C)C)C(=O)O	2059.2	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,2TMS,isomer #3	C[Si](C)(C)OCCN(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2035.0	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,2TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)NCCO)C(=O)O[Si](C)(C)C	2050.4	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(CCO)[Si](C)(C)C	1939.3	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,2TMS,isomer #6	C[Si](C)(C)N(C(CCC(=O)NCCO)C(=O)O)[Si](C)(C)C	2220.7	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,2TMS,isomer #7	C[Si](C)(C)NC(CCC(=O)N(CCO)[Si](C)(C)C)C(=O)O	2058.3	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NCCO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2045.1	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NCCO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2060.3	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TMS,isomer #2	C[Si](C)(C)OCCN(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1998.5	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TMS,isomer #2	C[Si](C)(C)OCCN(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2064.1	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TMS,isomer #3	C[Si](C)(C)OCCNC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2226.5	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TMS,isomer #3	C[Si](C)(C)OCCNC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2114.3	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2097.1	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2087.5	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)NCCO)N([Si](C)(C)C)[Si](C)(C)C	2212.8	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)NCCO)N([Si](C)(C)C)[Si](C)(C)C	2030.4	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(CCO)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2017.4	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(CCO)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2042.8	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TMS,isomer #7	C[Si](C)(C)N(CCO)C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2193.0	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TMS,isomer #7	C[Si](C)(C)N(CCO)C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2115.3	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,4TMS,isomer #1	C[Si](C)(C)OCCNC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2207.1	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,4TMS,isomer #1	C[Si](C)(C)OCCNC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2154.2	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,4TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2051.5	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,4TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2130.6	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,4TMS,isomer #3	C[Si](C)(C)OCCN(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2244.4	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,4TMS,isomer #3	C[Si](C)(C)OCCN(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2196.0	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)N(CCO)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2159.6	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)N(CCO)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2156.1	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,5TMS,isomer #1	C[Si](C)(C)OCCN(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2238.1	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,5TMS,isomer #1	C[Si](C)(C)OCCN(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2226.1	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNC(=O)CCC(N)C(=O)O	2214.1	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NCCO	2218.5	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=O)NCCO)C(=O)O	2282.8	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCO)C(=O)CCC(N)C(=O)O	2186.7	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2435.1	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)NCCO[Si](C)(C)C(C)(C)C)C(=O)O	2541.6	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCN(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2512.0	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)NCCO)C(=O)O[Si](C)(C)C(C)(C)C	2535.3	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(CCO)[Si](C)(C)C(C)(C)C	2409.7	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(CCC(=O)NCCO)C(=O)O)[Si](C)(C)C(C)(C)C	2635.1	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(CCO)[Si](C)(C)C(C)(C)C)C(=O)O	2538.2	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NCCO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2668.7	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NCCO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2656.6	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCN(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2674.5	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCN(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2656.8	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCNC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2872.2	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCNC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2682.9	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2790.4	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2660.2	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NCCO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2883.9	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NCCO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2643.4	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(CCO)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2688.6	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(CCO)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2639.2	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCO)C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2856.8	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCO)C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2677.9	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3054.9	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2896.9	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2924.8	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2854.0	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCN(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3094.6	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCN(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2898.1	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(CCO)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3041.6	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(CCO)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2894.4	Standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3275.9	Semi standard non polar	33892256
N-(gamma-Glutamyl)ethanolamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3084.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(gamma-Glutamyl)ethanolamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pp-9500000000-a1afaca1b713b9a47d6d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(gamma-Glutamyl)ethanolamine GC-MS (2 TMS) - 70eV, Positive	splash10-0fka-9860000000-46d1f7e57c68641fb47f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(gamma-Glutamyl)ethanolamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(gamma-Glutamyl)ethanolamine 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 - N-(gamma-Glutamyl)ethanolamine 10V, Positive-QTOF	splash10-01vn-2900000000-5f8ebe72d741f0623732	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(gamma-Glutamyl)ethanolamine 20V, Positive-QTOF	splash10-03dj-9500000000-934f629ea7005dba454e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(gamma-Glutamyl)ethanolamine 40V, Positive-QTOF	splash10-0a4l-9100000000-2f54b5a7e66cb334b907	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(gamma-Glutamyl)ethanolamine 10V, Negative-QTOF	splash10-000i-0900000000-6052896ab4953225c91b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(gamma-Glutamyl)ethanolamine 20V, Negative-QTOF	splash10-022i-4900000000-cea2cc53e3a1ac927175	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(gamma-Glutamyl)ethanolamine 40V, Negative-QTOF	splash10-0006-9100000000-8139443913d5c4b9d108	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(gamma-Glutamyl)ethanolamine 10V, Negative-QTOF	splash10-00bi-0900000000-8c480f454247ec6846c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(gamma-Glutamyl)ethanolamine 20V, Negative-QTOF	splash10-004v-5900000000-20ab62dd8fe2d9d51397	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(gamma-Glutamyl)ethanolamine 40V, Negative-QTOF	splash10-0006-9100000000-bb704b8b1bcf627ae1fc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(gamma-Glutamyl)ethanolamine 10V, Positive-QTOF	splash10-01vo-4900000000-f914717658973a849545	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(gamma-Glutamyl)ethanolamine 20V, Positive-QTOF	splash10-001i-9300000000-d95f3e3eec1236f3460b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(gamma-Glutamyl)ethanolamine 40V, Positive-QTOF	splash10-06rx-9100000000-f65cf25f26f103fae12a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB018754

KNApSAcK ID

Not Available

Chemspider ID

8373507

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10198007

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N-(gamma-Glutamyl)ethanolamine (HMDB0039222)

MOL for HMDB0039222 (N-(gamma-Glutamyl)ethanolamine)

3D MOL for HMDB0039222 (N-(gamma-Glutamyl)ethanolamine)

3D SDF for HMDB0039222 (N-(gamma-Glutamyl)ethanolamine)

3D-SDF for HMDB0039222 (N-(gamma-Glutamyl)ethanolamine)

PDB for HMDB0039222 (N-(gamma-Glutamyl)ethanolamine)

3D PDB for HMDB0039222 (N-(gamma-Glutamyl)ethanolamine)

SMILES for HMDB0039222 (N-(gamma-Glutamyl)ethanolamine)

INCHI for HMDB0039222 (N-(gamma-Glutamyl)ethanolamine)

Structure for HMDB0039222 (N-(gamma-Glutamyl)ethanolamine)

3D Structure for HMDB0039222 (N-(gamma-Glutamyl)ethanolamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra