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Showing metabocard for Glutamic acid gamma-methyl ester (HMDB0061715)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-04-16 20:46:48 UTC
Update Date2023-02-21 17:30:26 UTC
HMDB IDHMDB0061715
Secondary Accession Numbers
  • HMDB61715
Metabolite Identification
Common NameGlutamic acid gamma-methyl ester
DescriptionL-Glutamic acid 5-methyl ester, also known as poly(gamma-methyl L-glutamate) or PGMGT, belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. L-Glutamic acid 5-methyl ester is a very strong basic compound (based on its pKa).
Structure
Data?1677000626
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061715 (Glutamic acid gamma-methyl ester)


  Mrv1652305062021442D          

 11 10  0  0  0  0            999 V2000
10013.719610013.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.003610013.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.289210013.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.574810013.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.858310013.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.289210012.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.435110013.5622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10015.148410013.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.863910013.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.148410012.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.435110014.3869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
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3D MOL for HMDB0061715 (Glutamic acid gamma-methyl ester)

HMDB0061715
     RDKit          3D
Glutamic acid gamma-methyl ester
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.5242    1.1149    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    0.4498    0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -0.0922    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    0.0436   -1.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253   -0.7997    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -1.2488   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -0.1552   -0.8672 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4778   -0.8011   -1.7092 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698    0.7342    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    0.7940    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    1.5313    0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222    1.9624    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    1.4962   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470    0.4234   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -1.7111    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812   -0.1693    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -1.9620   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -1.8261    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184    0.4484   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353   -1.6157   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029   -1.0380   -2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    2.4208    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  6
  8 20  1  0
  8 21  1  0
 11 22  1  0
M  END
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3D SDF for HMDB0061715 (Glutamic acid gamma-methyl ester)


  Mrv1652305062021442D          

 11 10  0  0  0  0            999 V2000
10013.719610013.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.003610013.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.289210013.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.574810013.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.858310013.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.289210012.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.435110013.5622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10015.148410013.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.863910013.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.148410012.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.435110014.3869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061715

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1

> <INCHI_KEY>
ZGEYCCHDTIDZAE-BYPYZUCNSA-N

> <FORMULA>
C6H11NO4

> <MOLECULAR_WEIGHT>
161.1558

> <EXACT_MASS>
161.068807845

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.51098772284789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-methoxy-5-oxopentanoic acid

> <ALOGPS_LOGP>
-2.86

> <JCHEM_LOGP>
-3.0484793149869387

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0167130287203867

> <JCHEM_PKA_STRONGEST_BASIC>
9.51087867661671

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
36.0568

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-5-methoxy-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0061715 (Glutamic acid gamma-methyl ester)

HMDB0061715
     RDKit          3D
Glutamic acid gamma-methyl ester
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.5242    1.1149    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    0.4498    0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -0.0922    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    0.0436   -1.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253   -0.7997    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -1.2488   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -0.1552   -0.8672 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4778   -0.8011   -1.7092 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698    0.7342    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    0.7940    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    1.5313    0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222    1.9624    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    1.4962   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470    0.4234   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -1.7111    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812   -0.1693    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -1.9620   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -1.8261    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184    0.4484   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353   -1.6157   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029   -1.0380   -2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    2.4208    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  6
  8 20  1  0
  8 21  1  0
 11 22  1  0
M  END
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PDB for HMDB0061715 (Glutamic acid gamma-methyl ester)

HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  C   UNK     0    8692.2778691.214   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8690.9408691.983   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8689.6078691.214   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8688.2738691.983   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8686.9358691.210   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8689.6078689.674   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8693.6128691.983   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8694.9448691.214   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8696.2798691.983   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8694.9448689.674   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    8693.6128693.522   0.000  0.00  0.00           N+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3                                                            
CONECT    7    1    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0061715 (Glutamic acid gamma-methyl ester)

COMPND    HMDB0061715
HETATM    1  C1  UNL     1      -3.524   1.115   0.074  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.505   0.450   0.759  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.416  -0.092   0.097  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.391   0.044  -1.144  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.325  -0.800   0.797  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.765  -1.249  -0.132  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.461  -0.155  -0.867  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.478  -0.801  -1.709  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.170   0.734   0.077  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.423   0.794   0.069  1.00  0.00           O  
HETATM   11  O4  UNL     1       1.520   1.531   0.999  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.922   1.962   0.670  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.099   1.496  -0.882  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.347   0.423  -0.134  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.794  -1.711   1.244  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.081  -0.169   1.636  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.329  -1.962  -0.878  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.510  -1.826   0.478  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.818   0.448  -1.534  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.835  -1.616  -1.180  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.103  -1.038  -2.633  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.830   2.421   1.314  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7    8    9   19
CONECT    8   20   21
CONECT    9   10   10   11
CONECT   11   22
END
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SMILES for HMDB0061715 (Glutamic acid gamma-methyl ester)

COC(=O)CC[C@H](N)C(O)=O
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INCHI for HMDB0061715 (Glutamic acid gamma-methyl ester)

InChI=1S/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
L-Glutamate 5-methyl esterGenerator
PGMGTMeSH
Poly-gamma-methylglutamic acidMeSH
Poly(gamma-methyl L-glutamate)MeSH
Poly-gamma-methylglutamateMeSH
PMLG PolymerMeSH
Poly(gamma-methyl-L-glutamate)MeSH
(2S)-2-Amino-5-methoxy-5-oxopentanoateGenerator
(2S)-2-Amino-5-methoxy-5-oxo-pentanoic acidHMDB
(S)-2-Aminopentanedioic acid 5-methyl esterHMDB
(S)-Glutamic acid 5-methyl esterHMDB
4(S)-Carboxy-4-aminobutanoic acid methyl esterHMDB
5-Methyl L-glutamateHMDB
Glutamate gamma-methyl esterHMDB
Glutamate γ-methyl esterHMDB
Glutamic acid 5-methyl esterHMDB
L-Glutamic acid gamma-methyl esterHMDB
L-Glutamic acid γ-methyl esterHMDB
gamma-Methyl (S)-glutamateHMDB
gamma-Methyl L-glutamateHMDB
γ-Methyl (S)-glutamateHMDB
γ-Methyl L-glutamateHMDB
Chemical FormulaC6H11NO4
Average Molecular Weight161.1558
Monoisotopic Molecular Weight161.068807845
IUPAC Name(2S)-2-amino-5-methoxy-5-oxopentanoic acid
Traditional Name(2S)-2-amino-5-methoxy-5-oxopentanoic acid
CAS Registry Number1499-55-4
SMILES
COC(=O)CC[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
InChI KeyZGEYCCHDTIDZAE-BYPYZUCNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamic acid and derivatives
Alternative Parents
Substituents
  • Glutamic acid or derivatives
  • Alpha-amino acid
  • L-alpha-amino acid
  • Fatty acid ester
  • Fatty acid methyl ester
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Methyl ester
  • Carboxylic acid ester
  • Amino acid
  • Carboxylic acid
  • Organic nitrogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility14.6 g/LALOGPS
logP-2.9ALOGPS
logP-3ChemAxon
logS-0.19ALOGPS
pKa (Strongest Acidic)2.02ChemAxon
pKa (Strongest Basic)9.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.62 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.06 m³·mol⁻¹ChemAxon
Polarizability15.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+133.19130932474
DeepCCS[M-H]-129.36330932474
DeepCCS[M-2H]-166.5530932474
DeepCCS[M+Na]+142.08930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.19 minutes32390414
Predicted by Siyang on May 30, 20229.1964 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.66 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid553.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid287.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid63.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid173.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid46.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid262.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid234.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)738.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid593.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid44.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid654.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid170.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid187.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate637.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA416.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water399.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Glutamic acid gamma-methyl esterCOC(=O)CC[C@H](N)C(O)=O2241.3Standard polar33892256
Glutamic acid gamma-methyl esterCOC(=O)CC[C@H](N)C(O)=O1263.1Standard non polar33892256
Glutamic acid gamma-methyl esterCOC(=O)CC[C@H](N)C(O)=O1597.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glutamic acid gamma-methyl ester,1TMS,isomer #1COC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C1399.5Semi standard non polar33892256
Glutamic acid gamma-methyl ester,1TMS,isomer #2COC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O1499.6Semi standard non polar33892256
Glutamic acid gamma-methyl ester,2TMS,isomer #1COC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1528.3Semi standard non polar33892256
Glutamic acid gamma-methyl ester,2TMS,isomer #1COC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1555.4Standard non polar33892256
Glutamic acid gamma-methyl ester,2TMS,isomer #1COC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1896.0Standard polar33892256
Glutamic acid gamma-methyl ester,2TMS,isomer #2COC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1687.0Semi standard non polar33892256
Glutamic acid gamma-methyl ester,2TMS,isomer #2COC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1621.1Standard non polar33892256
Glutamic acid gamma-methyl ester,2TMS,isomer #2COC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2092.1Standard polar33892256
Glutamic acid gamma-methyl ester,3TMS,isomer #1COC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1718.9Semi standard non polar33892256
Glutamic acid gamma-methyl ester,3TMS,isomer #1COC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1671.7Standard non polar33892256
Glutamic acid gamma-methyl ester,3TMS,isomer #1COC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1836.4Standard polar33892256
Glutamic acid gamma-methyl ester,1TBDMS,isomer #1COC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C1629.7Semi standard non polar33892256
Glutamic acid gamma-methyl ester,1TBDMS,isomer #2COC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O1742.2Semi standard non polar33892256
Glutamic acid gamma-methyl ester,2TBDMS,isomer #1COC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1964.7Semi standard non polar33892256
Glutamic acid gamma-methyl ester,2TBDMS,isomer #1COC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1995.4Standard non polar33892256
Glutamic acid gamma-methyl ester,2TBDMS,isomer #1COC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2125.6Standard polar33892256
Glutamic acid gamma-methyl ester,2TBDMS,isomer #2COC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2120.4Semi standard non polar33892256
Glutamic acid gamma-methyl ester,2TBDMS,isomer #2COC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2051.1Standard non polar33892256
Glutamic acid gamma-methyl ester,2TBDMS,isomer #2COC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2218.2Standard polar33892256
Glutamic acid gamma-methyl ester,3TBDMS,isomer #1COC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2379.3Semi standard non polar33892256
Glutamic acid gamma-methyl ester,3TBDMS,isomer #1COC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2292.4Standard non polar33892256
Glutamic acid gamma-methyl ester,3TBDMS,isomer #1COC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2195.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glutamic acid gamma-methyl ester GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glutamic acid gamma-methyl ester GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamic acid gamma-methyl ester 10V, Positive-QTOFsplash10-02ai-2900000000-e25e7bd0169fa84c265a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamic acid gamma-methyl ester 20V, Positive-QTOFsplash10-014j-9700000000-b2707dfbecef89dccc362016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamic acid gamma-methyl ester 40V, Positive-QTOFsplash10-0a4i-9000000000-ef9d7dadc9a20b25c7b72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamic acid gamma-methyl ester 10V, Negative-QTOFsplash10-03di-0900000000-9ca60a4a29b53180d21f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamic acid gamma-methyl ester 20V, Negative-QTOFsplash10-03fr-3900000000-deb73cb97bd1b4d6f62d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamic acid gamma-methyl ester 40V, Negative-QTOFsplash10-00ec-9200000000-e28dba9ace5235f5f94d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamic acid gamma-methyl ester 10V, Negative-QTOFsplash10-01tc-1900000000-7ba8da19d1ca271d51a82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamic acid gamma-methyl ester 20V, Negative-QTOFsplash10-0gx3-6900000000-437a04a8632b8b96a54c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamic acid gamma-methyl ester 40V, Negative-QTOFsplash10-0006-9000000000-60f58cdb95258ba389a32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamic acid gamma-methyl ester 10V, Positive-QTOFsplash10-02u9-5900000000-2d2de75bccd5007f24e12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamic acid gamma-methyl ester 20V, Positive-QTOFsplash10-00lj-9100000000-fac61cb106b5271040ea2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamic acid gamma-methyl ester 40V, Positive-QTOFsplash10-0a4i-9000000000-677484e9a6c9c097bacc2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID61916
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68662
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]