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Showing metabocard for gamma-Carboxyglutamic acid (HMDB0041900)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-13 11:46:54 UTC
Update Date2023-02-21 17:29:01 UTC
HMDB IDHMDB0041900
Secondary Accession Numbers
  • HMDB41900
Metabolite Identification
Common Namegamma-Carboxyglutamic acid
DescriptionCarboxyglutamic acid (or the conjugate base, carboxyglutamate), is an uncommon amino acid introduced into proteins by a post-translational carboxylation of glutamic acid residues. This modification is found, for example, in clotting factors and other proteins of the coagulation cascade. This modification introduces an affinity for calcium ions. In the blood coagulation cascade, Vitamin K is required to introduce gamma-carboxylation of clotting factors II, VII, IX, X and protein Z.
Structure
Data?1677000541
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041900 (gamma-Carboxyglutamic acid)


  Mrv1652304062013062D          

 13 12  0  0  0  0            999 V2000
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
M  END
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3D MOL for HMDB0041900 (gamma-Carboxyglutamic acid)

HMDB0041900
     RDKit          3D
gamma-Carboxyglutamic acid
 22 21  0  0  0  0  0  0  0  0999 V2000
    0.8671    1.3041   -1.2453 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    0.0238   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -0.7022   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -0.1382    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -1.1347    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -0.8312    0.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556   -2.4347    1.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825    1.1524    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    1.2405    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    2.3542    0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    0.1843    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497    1.3057    0.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -0.9148    1.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    2.0454   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    1.2752   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536   -0.5304   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -0.9975   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -1.7134    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304   -0.1127    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -3.2276    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308    3.1282   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144   -1.2762    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  7 20  1  0
 10 21  1  0
 13 22  1  0
M  END
Download

3D SDF for HMDB0041900 (gamma-Carboxyglutamic acid)


  Mrv1652304062013062D          

 13 12  0  0  0  0            999 V2000
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041900

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)

> <INCHI_KEY>
UHBYWPGGCSDKFX-UHFFFAOYSA-N

> <FORMULA>
C6H9NO6

> <MOLECULAR_WEIGHT>
191.1388

> <EXACT_MASS>
191.042987025

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.24164659895778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-aminopropane-1,3,3-tricarboxylic acid

> <ALOGPS_LOGP>
-3.02

> <JCHEM_LOGP>
-3.6276420554601425

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.606856873434833

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.476846937636764

> <JCHEM_PKA_STRONGEST_BASIC>
9.537788074343204

> <JCHEM_POLAR_SURFACE_AREA>
137.92000000000002

> <JCHEM_REFRACTIVITY>
37.57940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carboxyglutamic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041900 (gamma-Carboxyglutamic acid)

HMDB0041900
     RDKit          3D
gamma-Carboxyglutamic acid
 22 21  0  0  0  0  0  0  0  0999 V2000
    0.8671    1.3041   -1.2453 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    0.0238   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -0.7022   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -0.1382    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -1.1347    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -0.8312    0.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556   -2.4347    1.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825    1.1524    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    1.2405    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    2.3542    0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    0.1843    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497    1.3057    0.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -0.9148    1.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    2.0454   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    1.2752   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536   -0.5304   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -0.9975   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -1.7134    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304   -0.1127    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -3.2276    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308    3.1282   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144   -1.2762    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  7 20  1  0
 10 21  1  0
 13 22  1  0
M  END
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PDB for HMDB0041900 (gamma-Carboxyglutamic acid)

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       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.700   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.930   1.334   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       3.080  -2.667   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.390  -4.001   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.080   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.390   1.334   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.010   1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.010  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    6    7                                                  
CONECT    4    2    8    9                                                  
CONECT    5    2   10   11                                                  
CONECT    6    3   12   13                                                  
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    6                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0041900 (gamma-Carboxyglutamic acid)

COMPND    HMDB0041900
HETATM    1  N1  UNL     1       0.867   1.304  -1.245  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.215   0.024  -0.662  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.011  -0.702  -0.294  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.949  -0.138   0.684  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.081  -1.135   0.827  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.271  -0.831   0.561  1.00  0.00           O  
HETATM    7  O2  UNL     1      -1.856  -2.435   1.259  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.583   1.152   0.358  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.833   1.241   0.086  1.00  0.00           O  
HETATM   10  O4  UNL     1      -0.906   2.354   0.316  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.200   0.184   0.407  1.00  0.00           C  
HETATM   12  O5  UNL     1       2.650   1.306   0.734  1.00  0.00           O  
HETATM   13  O6  UNL     1       2.674  -0.915   1.102  1.00  0.00           O  
HETATM   14  H1  UNL     1       1.521   2.045  -0.940  1.00  0.00           H  
HETATM   15  H2  UNL     1       0.825   1.275  -2.283  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.754  -0.530  -1.494  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.616  -0.998  -1.205  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.311  -1.713   0.108  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.530  -0.113   1.734  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.864  -3.228   0.614  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.131   3.128  -0.270  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.614  -1.276   1.011  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3   11   16
CONECT    3    4   17   18
CONECT    4    5    8   19
CONECT    5    6    6    7
CONECT    7   20
CONECT    8    9    9   10
CONECT   10   21
CONECT   11   12   12   13
CONECT   13   22
END
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SMILES for HMDB0041900 (gamma-Carboxyglutamic acid)

NC(CC(C(O)=O)C(O)=O)C(O)=O
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INCHI for HMDB0041900 (gamma-Carboxyglutamic acid)

InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
g-CarboxyglutamateGenerator
g-Carboxyglutamic acidGenerator
gamma-CarboxyglutamateGenerator
Γ-carboxyglutamateGenerator
Γ-carboxyglutamic acidGenerator
1-Carboxyglutamic acidHMDB
3-Amino-1,1,3-propanetricarboxylic acidHMDB
1 Carboxyglutamic acidHMDB
gamma CarboxyglutamateHMDB
gamma Carboxyglutamic acidHMDB
1-Aminopropane-1,3,3-tricarboxylateHMDB
gamma-Carboxyglutamic acidMeSH
Chemical FormulaC6H9NO6
Average Molecular Weight191.1388
Monoisotopic Molecular Weight191.042987025
IUPAC Name1-aminopropane-1,3,3-tricarboxylic acid
Traditional Namecarboxyglutamic acid
CAS Registry Number53445-96-8
SMILES
NC(CC(C(O)=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)
InChI KeyUHBYWPGGCSDKFX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Amino fatty acid
  • 1,3-dicarbonyl compound
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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 Solubility22.5 g/LALOGPS
logP-3ALOGPS
logP-3.6ChemAxon
logS-0.93ALOGPS
pKa (Strongest Acidic)1.48ChemAxon
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area137.92 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.58 m³·mol⁻¹ChemAxon
Polarizability16.24 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
DarkChem[M+H]+142.17531661259
DarkChem[M-H]-138.28431661259
DeepCCS[M+H]+132.55830932474
DeepCCS[M-H]-128.7330932474
DeepCCS[M-2H]-166.30630932474
DeepCCS[M+Na]+141.84530932474
AllCCS[M+H]+141.932859911
AllCCS[M+H-H2O]+138.232859911
AllCCS[M+NH4]+145.432859911
AllCCS[M+Na]+146.432859911
AllCCS[M-H]-133.532859911
AllCCS[M+Na-2H]-134.632859911
AllCCS[M+HCOO]-136.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
gamma-Carboxyglutamic acidNC(CC(C(O)=O)C(O)=O)C(O)=O2696.2Standard polar33892256
gamma-Carboxyglutamic acidNC(CC(C(O)=O)C(O)=O)C(O)=O1424.1Standard non polar33892256
gamma-Carboxyglutamic acidNC(CC(C(O)=O)C(O)=O)C(O)=O2069.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
gamma-Carboxyglutamic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(N)C(=O)O)C(=O)O1778.0Semi standard non polar33892256
gamma-Carboxyglutamic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC(C(=O)O)C(=O)O1777.2Semi standard non polar33892256
gamma-Carboxyglutamic acid,1TMS,isomer #3C[Si](C)(C)NC(CC(C(=O)O)C(=O)O)C(=O)O1790.2Semi standard non polar33892256
gamma-Carboxyglutamic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CC(C(=O)O)C(=O)O[Si](C)(C)C1769.5Semi standard non polar33892256
gamma-Carboxyglutamic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C(CC(N)C(=O)O)C(=O)O[Si](C)(C)C1758.8Semi standard non polar33892256
gamma-Carboxyglutamic acid,2TMS,isomer #3C[Si](C)(C)NC(CC(C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O1836.9Semi standard non polar33892256
gamma-Carboxyglutamic acid,2TMS,isomer #4C[Si](C)(C)NC(CC(C(=O)O)C(=O)O)C(=O)O[Si](C)(C)C1824.6Semi standard non polar33892256
gamma-Carboxyglutamic acid,2TMS,isomer #5C[Si](C)(C)N(C(CC(C(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C1997.6Semi standard non polar33892256
gamma-Carboxyglutamic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CC(C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1794.2Semi standard non polar33892256
gamma-Carboxyglutamic acid,3TMS,isomer #2C[Si](C)(C)NC(CC(C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1825.6Semi standard non polar33892256
gamma-Carboxyglutamic acid,3TMS,isomer #3C[Si](C)(C)NC(CC(C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O1835.9Semi standard non polar33892256
gamma-Carboxyglutamic acid,3TMS,isomer #4C[Si](C)(C)OC(=O)C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2007.3Semi standard non polar33892256
gamma-Carboxyglutamic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CC(C(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2028.3Semi standard non polar33892256
gamma-Carboxyglutamic acid,4TMS,isomer #1C[Si](C)(C)NC(CC(C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1890.7Semi standard non polar33892256
gamma-Carboxyglutamic acid,4TMS,isomer #1C[Si](C)(C)NC(CC(C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1919.6Standard non polar33892256
gamma-Carboxyglutamic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2011.0Semi standard non polar33892256
gamma-Carboxyglutamic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2019.0Standard non polar33892256
gamma-Carboxyglutamic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2012.3Semi standard non polar33892256
gamma-Carboxyglutamic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2018.3Standard non polar33892256
gamma-Carboxyglutamic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2092.4Semi standard non polar33892256
gamma-Carboxyglutamic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2051.3Standard non polar33892256
gamma-Carboxyglutamic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)C(=O)O)C(=O)O2011.3Semi standard non polar33892256
gamma-Carboxyglutamic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(C(=O)O)C(=O)O2019.4Semi standard non polar33892256
gamma-Carboxyglutamic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC(C(=O)O)C(=O)O)C(=O)O2044.1Semi standard non polar33892256
gamma-Carboxyglutamic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2215.2Semi standard non polar33892256
gamma-Carboxyglutamic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2214.0Semi standard non polar33892256
gamma-Carboxyglutamic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC(C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2258.3Semi standard non polar33892256
gamma-Carboxyglutamic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(C(=O)O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2261.3Semi standard non polar33892256
gamma-Carboxyglutamic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(CC(C(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2414.9Semi standard non polar33892256
gamma-Carboxyglutamic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2430.4Semi standard non polar33892256
gamma-Carboxyglutamic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2484.2Semi standard non polar33892256
gamma-Carboxyglutamic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2498.1Semi standard non polar33892256
gamma-Carboxyglutamic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2634.9Semi standard non polar33892256
gamma-Carboxyglutamic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CC(C(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2647.6Semi standard non polar33892256
gamma-Carboxyglutamic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2687.2Semi standard non polar33892256
gamma-Carboxyglutamic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2685.7Standard non polar33892256
gamma-Carboxyglutamic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC(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)C(=O)O2889.9Semi standard non polar33892256
gamma-Carboxyglutamic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC(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)C(=O)O2735.4Standard non polar33892256
gamma-Carboxyglutamic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2880.4Semi standard non polar33892256
gamma-Carboxyglutamic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2737.7Standard non polar33892256
gamma-Carboxyglutamic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC(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)C(=O)O[Si](C)(C)C(C)(C)C3093.2Semi standard non polar33892256
gamma-Carboxyglutamic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC(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)C(=O)O[Si](C)(C)C(C)(C)C2948.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - gamma-Carboxyglutamic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6y-8900000000-75ef53a4dcd9d280245a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - gamma-Carboxyglutamic acid GC-MS (3 TMS) - 70eV, Positivesplash10-0006-5292000000-637a364ee3e0fdba68a62017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - gamma-Carboxyglutamic acid 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 - gamma-Carboxyglutamic acid 10V, Positive-QTOFsplash10-0095-0900000000-ebd5517a54362ca1151d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Carboxyglutamic acid 20V, Positive-QTOFsplash10-0fba-1900000000-d38618a5dd7fa30bd4fd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Carboxyglutamic acid 40V, Positive-QTOFsplash10-0fk9-5900000000-906c8a6982d2dfadd4012015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Carboxyglutamic acid 10V, Negative-QTOFsplash10-002e-0900000000-bf4a6a37e51ef3a03f6d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Carboxyglutamic acid 20V, Negative-QTOFsplash10-0fba-1900000000-a8bd6fdb47ffff9565872015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Carboxyglutamic acid 40V, Negative-QTOFsplash10-0umi-6900000000-36a6d4c84e065e15ccfd2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Carboxyglutamic acid 10V, Positive-QTOFsplash10-0f6t-0900000000-533973e7332c663383dc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Carboxyglutamic acid 20V, Positive-QTOFsplash10-0udi-2900000000-12d12dc9be0b0c5c5aff2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Carboxyglutamic acid 40V, Positive-QTOFsplash10-000f-9100000000-1800cdbef01bec8c9de62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Carboxyglutamic acid 10V, Negative-QTOFsplash10-00dl-0900000000-c584e7be0c82aca211b22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Carboxyglutamic acid 20V, Negative-QTOFsplash10-0fb9-0900000000-b4f79ceb8a4419d132542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Carboxyglutamic acid 40V, Negative-QTOFsplash10-00du-9100000000-2216238ef17c6894ed7a2021-09-24Wishart 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
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111677
KNApSAcK IDNot Available
Chemspider ID37241
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCarboxyglutamic acid
METLIN IDNot Available
PubChem Compound40772
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 ReferencesNot Available