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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:51:07 UTC

Update Date

2022-11-23 22:11:27 UTC

HMDB ID

HMDB0252776

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glucose-6-glutamic acid

Description

Glucose-6-glutamic acid 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. Based on a literature review a significant number of articles have been published on Glucose-6-glutamic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glucose-6-glutamic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glucose-6-glutamic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0252776
     RDKit          3D
Glucose-6-glutamate
 40 39  0  0  0  0  0  0  0  0999 V2000
   -3.1218   -2.9317    0.6311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124   -1.7333   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488   -0.9800    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121    0.3153    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472    1.4141    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798    1.3204    0.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280    2.5507   -0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -1.0386   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -0.3016   -1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -1.0832   -0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -0.3574   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643   -0.5904    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.1718    1.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212    0.2183   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -0.1587   -1.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -0.0396    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    0.3666    1.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    0.7070   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    0.3698    0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184    2.1761   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    2.7996   -0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -2.7661    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -3.3084    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -2.1815   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692   -1.6481    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947   -0.9009    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539    0.6616    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4002    0.1549   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0126    3.1769   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    0.7462   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526   -0.5606   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -1.6507    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.8046    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    1.2964   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    0.6516   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170   -1.1313    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    1.2777    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915    0.3536   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793   -0.5964    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551    2.7689    0.5736 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
  2  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

  Mrv1652309112112512D          

 21 20  0  0  0  0            999 V2000
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
 11 20  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252776

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO9/c12-5(1-2-8(16)17)11(20)21-4-7(15)10(19)9(18)6(14)3-13/h3,5-7,9-10,14-15,18-19H,1-2,4,12H2,(H,16,17)

> <INCHI_KEY>
NQJPQZNYMMPJQU-UHFFFAOYSA-N

> <FORMULA>
C11H19NO9

> <MOLECULAR_WEIGHT>
309.271

> <EXACT_MASS>
309.105981196

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.564631030620852

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-5-oxo-5-[(2,3,4,5-tetrahydroxy-6-oxohexyl)oxy]pentanoic acid

> <ALOGPS_LOGP>
-2.84

> <JCHEM_LOGP>
-6.094544393758891

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.255295538120357

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6139045464888144

> <JCHEM_PKA_STRONGEST_BASIC>
7.207791918488628

> <JCHEM_POLAR_SURFACE_AREA>
187.60999999999999

> <JCHEM_REFRACTIVITY>
65.1411

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-5-oxo-5-[(2,3,4,5-tetrahydroxy-6-oxohexyl)oxy]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252776
     RDKit          3D
Glucose-6-glutamate
 40 39  0  0  0  0  0  0  0  0999 V2000
   -3.1218   -2.9317    0.6311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124   -1.7333   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488   -0.9800    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121    0.3153    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472    1.4141    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798    1.3204    0.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280    2.5507   -0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -1.0386   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -0.3016   -1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -1.0832   -0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -0.3574   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643   -0.5904    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.1718    1.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212    0.2183   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -0.1587   -1.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -0.0396    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    0.3666    1.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    0.7070   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    0.3698    0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184    2.1761   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    2.7996   -0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -2.7661    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -3.3084    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -2.1815   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692   -1.6481    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947   -0.9009    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539    0.6616    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4002    0.1549   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0126    3.1769   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    0.7462   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526   -0.5606   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -1.6507    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.8046    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    1.2964   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    0.6516   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170   -1.1313    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    1.2777    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915    0.3536   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793   -0.5964    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551    2.7689    0.5736 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
  2  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.883   6.668   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      10.216   8.978   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.551   8.978   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      16.885   6.668   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      26.220   7.438   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      23.553   8.978   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      22.219   5.128   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      20.886   8.978   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      19.552   5.128   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      14.217   5.128   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7   21                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14                                                            
CONECT   18   13                                                            
CONECT   19   12                                                            
CONECT   20   11                                                            
CONECT   21    6                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0252776
HETATM    1  N1  UNL     1      -3.122  -2.932   0.631  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.412  -1.733  -0.164  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.449  -0.980   0.581  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.912   0.315   0.043  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.947   1.414   0.023  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.880   1.320   0.665  1.00  0.00           O  
HETATM    7  O2  UNL     1      -4.228   2.551  -0.709  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.236  -1.039  -0.650  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.362  -0.302  -1.692  1.00  0.00           O  
HETATM   10  O4  UNL     1      -0.965  -1.083  -0.103  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.099  -0.357  -0.674  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.364  -0.590   0.122  1.00  0.00           C  
HETATM   13  O5  UNL     1       1.191  -0.172   1.438  1.00  0.00           O  
HETATM   14  C8  UNL     1       2.521   0.218  -0.458  1.00  0.00           C  
HETATM   15  O6  UNL     1       2.746  -0.159  -1.787  1.00  0.00           O  
HETATM   16  C9  UNL     1       3.760  -0.040   0.361  1.00  0.00           C  
HETATM   17  O7  UNL     1       3.490   0.367   1.677  1.00  0.00           O  
HETATM   18  C10 UNL     1       4.971   0.707  -0.114  1.00  0.00           C  
HETATM   19  O8  UNL     1       6.040   0.370   0.747  1.00  0.00           O  
HETATM   20  C11 UNL     1       4.818   2.176  -0.070  1.00  0.00           C  
HETATM   21  O9  UNL     1       4.004   2.800  -0.724  1.00  0.00           O  
HETATM   22  H1  UNL     1      -3.273  -2.766   1.645  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.168  -3.308   0.419  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.972  -2.182  -1.067  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.369  -1.648   0.604  1.00  0.00           H  
HETATM   26  H5  UNL     1      -4.195  -0.901   1.679  1.00  0.00           H  
HETATM   27  H6  UNL     1      -5.754   0.662   0.711  1.00  0.00           H  
HETATM   28  H7  UNL     1      -5.400   0.155  -0.947  1.00  0.00           H  
HETATM   29  H8  UNL     1      -5.013   3.177  -0.484  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.114   0.746  -0.592  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.253  -0.561  -1.750  1.00  0.00           H  
HETATM   32  H11 UNL     1       1.599  -1.651   0.090  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.198   0.805   1.501  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.288   1.296  -0.421  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.854   0.652  -2.338  1.00  0.00           H  
HETATM   36  H15 UNL     1       4.017  -1.131   0.358  1.00  0.00           H  
HETATM   37  H16 UNL     1       3.831   1.278   1.777  1.00  0.00           H  
HETATM   38  H17 UNL     1       5.292   0.354  -1.120  1.00  0.00           H  
HETATM   39  H18 UNL     1       5.979  -0.596   0.940  1.00  0.00           H  
HETATM   40  H19 UNL     1       5.455   2.769   0.574  1.00  0.00           H  
CONECT    1    2   22   23
CONECT    2    3    8   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6    6    7
CONECT    7   29
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   30   31
CONECT   12   13   14   32
CONECT   13   33
CONECT   14   15   16   34
CONECT   15   35
CONECT   16   17   18   36
CONECT   17   37
CONECT   18   19   20   38
CONECT   19   39
CONECT   20   21   21   40
END

HMDB0252776
     RDKit          3D
Glucose-6-glutamate
 40 39  0  0  0  0  0  0  0  0999 V2000
   -3.1218   -2.9317    0.6311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124   -1.7333   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488   -0.9800    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121    0.3153    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472    1.4141    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798    1.3204    0.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280    2.5507   -0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -1.0386   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -0.3016   -1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -1.0832   -0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -0.3574   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643   -0.5904    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.1718    1.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212    0.2183   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459   -0.1587   -1.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -0.0396    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    0.3666    1.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    0.7070   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    0.3698    0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184    2.1761   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    2.7996   -0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -2.7661    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -3.3084    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -2.1815   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692   -1.6481    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947   -0.9009    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539    0.6616    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4002    0.1549   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0126    3.1769   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    0.7462   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526   -0.5606   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -1.6507    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.8046    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    1.2964   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    0.6516   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170   -1.1313    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    1.2777    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915    0.3536   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793   -0.5964    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551    2.7689    0.5736 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
  2  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Glucose-6-glutamate	Generator
4-Amino-5-oxo-5-[(2,3,4,5-tetrahydroxy-6-oxohexyl)oxy]pentanoate	HMDB
Glucose-6-glutamic acid	Generator

Chemical Formula

C₁₁H₁₉NO₉

Average Molecular Weight

309.271

Monoisotopic Molecular Weight

309.105981196

IUPAC Name

4-amino-5-oxo-5-[(2,3,4,5-tetrahydroxy-6-oxohexyl)oxy]pentanoic acid

Traditional Name

4-amino-5-oxo-5-[(2,3,4,5-tetrahydroxy-6-oxohexyl)oxy]pentanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCC(O)=O)C(=O)OCC(O)C(O)C(O)C(O)C=O

InChI Identifier

InChI=1S/C11H19NO9/c12-5(1-2-8(16)17)11(20)21-4-7(15)10(19)9(18)6(14)3-13/h3,5-7,9-10,14-15,18-19H,1-2,4,12H2,(H,16,17)

InChI Key

NQJPQZNYMMPJQU-UHFFFAOYSA-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
Alpha-amino acid ester
Amino fatty acid
Fatty acid ester
Hydroxy fatty acid
Beta-hydroxy aldehyde
Dicarboxylic acid or derivatives
Monosaccharide
Fatty acyl
Alpha-hydroxyaldehyde
Secondary alcohol
Carboxylic acid ester
Amino acid
Polyol
Carboxylic acid
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Aldehyde
Organonitrogen compound
Carbonyl group
Alcohol
Organic oxygen compound
Amine
Organooxygen compound
Primary amine
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.8	ALOGPS
logP	-6.1	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	7.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	187.61 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	65.14 m³·mol⁻¹	ChemAxon
Polarizability	28.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	165.269	30932474
DeepCCS	[M-H]-	162.911	30932474
DeepCCS	[M-2H]-	195.797	30932474
DeepCCS	[M+Na]+	171.362	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucose-6-glutamate	NC(CCC(O)=O)C(=O)OCC(O)C(O)C(O)C(O)C=O	4089.9	Standard polar	33892256
Glucose-6-glutamate	NC(CCC(O)=O)C(=O)OCC(O)C(O)C(O)C(O)C=O	2225.5	Standard non polar	33892256
Glucose-6-glutamate	NC(CCC(O)=O)C(=O)OCC(O)C(O)C(O)C(O)C=O	2679.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucose-6-glutamate,6TMS,isomer #1	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC(=O)C(N)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2564.1	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #1	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC(=O)C(N)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2637.0	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #1	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC(=O)C(N)CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3493.3	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #10	C[Si](C)(C)OC=C(O)C(O[Si](C)(C)C)C(O)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2869.0	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #10	C[Si](C)(C)OC=C(O)C(O[Si](C)(C)C)C(O)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2777.8	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #10	C[Si](C)(C)OC=C(O)C(O[Si](C)(C)C)C(O)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3307.0	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #11	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2868.6	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #11	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2775.7	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #11	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3315.6	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #12	C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)C(=O)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	2632.2	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #12	C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)C(=O)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	2693.6	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #12	C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)C(=O)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3132.3	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #13	C[Si](C)(C)OC(=O)CCC(C(=O)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2815.8	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #13	C[Si](C)(C)OC(=O)CCC(C(=O)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2734.7	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #13	C[Si](C)(C)OC(=O)CCC(C(=O)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3015.1	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #14	C[Si](C)(C)OC=C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2866.7	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #14	C[Si](C)(C)OC=C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2775.0	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #14	C[Si](C)(C)OC=C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3298.8	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #15	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2882.7	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #15	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2770.9	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #15	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3306.2	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #16	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2852.0	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #16	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2747.5	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #16	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3270.7	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #17	C[Si](C)(C)NC(CCC(=O)O)C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	2709.8	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #17	C[Si](C)(C)NC(CCC(=O)O)C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	2667.8	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #17	C[Si](C)(C)NC(CCC(=O)O)C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3144.8	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #18	C[Si](C)(C)OC(C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2883.8	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #18	C[Si](C)(C)OC(C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2705.2	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #18	C[Si](C)(C)OC(C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3020.4	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #19	C[Si](C)(C)OC=C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2911.9	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #19	C[Si](C)(C)OC=C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2753.8	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #19	C[Si](C)(C)OC=C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3310.0	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)O[Si](C)(C)C	2609.5	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)O[Si](C)(C)C	2677.0	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)O[Si](C)(C)C	2875.4	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #20	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2917.8	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #20	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2748.5	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #20	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3316.6	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #21	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(COC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2900.9	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #21	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(COC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2730.6	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #21	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(COC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3275.5	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #22	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2900.3	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #22	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2726.7	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #22	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3266.6	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)=CO[Si](C)(C)C	2671.2	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)=CO[Si](C)(C)C	2716.4	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)=CO[Si](C)(C)C	3177.2	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C=O)N([Si](C)(C)C)[Si](C)(C)C	2811.5	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C=O)N([Si](C)(C)C)[Si](C)(C)C	2728.3	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C=O)N([Si](C)(C)C)[Si](C)(C)C	3055.3	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #5	C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	2646.6	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #5	C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	2716.2	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #5	C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3181.6	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(C=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2839.0	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(C=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2745.0	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(C=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3100.7	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #7	C[Si](C)(C)OC=C(O)C(O)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2868.2	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #7	C[Si](C)(C)OC=C(O)C(O)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2787.8	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #7	C[Si](C)(C)OC=C(O)C(O)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3302.9	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #8	C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)C(=O)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	2645.4	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #8	C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)C(=O)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	2701.9	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #8	C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)C(=O)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3145.1	Standard polar	33892256
Glucose-6-glutamate,6TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(C(=O)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(C=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2820.6	Semi standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(C(=O)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(C=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2742.6	Standard non polar	33892256
Glucose-6-glutamate,6TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(C(=O)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(C=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3044.6	Standard polar	33892256
Glucose-6-glutamate,7TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	2641.6	Semi standard non polar	33892256
Glucose-6-glutamate,7TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	2753.9	Standard non polar	33892256
Glucose-6-glutamate,7TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	2971.5	Standard polar	33892256
Glucose-6-glutamate,7TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2794.0	Semi standard non polar	33892256
Glucose-6-glutamate,7TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2786.8	Standard non polar	33892256
Glucose-6-glutamate,7TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2860.8	Standard polar	33892256
Glucose-6-glutamate,7TMS,isomer #3	C[Si](C)(C)OC=C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2825.6	Semi standard non polar	33892256
Glucose-6-glutamate,7TMS,isomer #3	C[Si](C)(C)OC=C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2826.7	Standard non polar	33892256
Glucose-6-glutamate,7TMS,isomer #3	C[Si](C)(C)OC=C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3126.7	Standard polar	33892256
Glucose-6-glutamate,7TMS,isomer #4	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2843.6	Semi standard non polar	33892256
Glucose-6-glutamate,7TMS,isomer #4	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2827.6	Standard non polar	33892256
Glucose-6-glutamate,7TMS,isomer #4	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3125.2	Standard polar	33892256
Glucose-6-glutamate,7TMS,isomer #5	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2837.7	Semi standard non polar	33892256
Glucose-6-glutamate,7TMS,isomer #5	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2814.9	Standard non polar	33892256
Glucose-6-glutamate,7TMS,isomer #5	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3092.4	Standard polar	33892256
Glucose-6-glutamate,7TMS,isomer #6	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2831.8	Semi standard non polar	33892256
Glucose-6-glutamate,7TMS,isomer #6	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2805.3	Standard non polar	33892256
Glucose-6-glutamate,7TMS,isomer #6	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3086.4	Standard polar	33892256
Glucose-6-glutamate,7TMS,isomer #7	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2868.1	Semi standard non polar	33892256
Glucose-6-glutamate,7TMS,isomer #7	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2775.2	Standard non polar	33892256
Glucose-6-glutamate,7TMS,isomer #7	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3092.9	Standard polar	33892256
Glucose-6-glutamate,8TMS,isomer #1	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2831.7	Semi standard non polar	33892256
Glucose-6-glutamate,8TMS,isomer #1	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2865.9	Standard non polar	33892256
Glucose-6-glutamate,8TMS,isomer #1	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2978.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-9530000000-5ecf78f6b035237bebbf	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucose-6-glutamic acid GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucose-6-glutamic acid 10V, Positive-QTOF	splash10-01ox-0093000000-ab2041a535579c83a81b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucose-6-glutamic acid 20V, Positive-QTOF	splash10-0uk9-5920000000-4ed9e81138d7ec30299b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucose-6-glutamic acid 40V, Positive-QTOF	splash10-0pb9-9500000000-91d12f6abe91c469a38f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucose-6-glutamic acid 10V, Negative-QTOF	splash10-0a4l-4922000000-2c80d2dc5d81b501260c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucose-6-glutamic acid 20V, Negative-QTOF	splash10-052b-7910000000-2bf3ba71cc5a27c7b9d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucose-6-glutamic acid 40V, Negative-QTOF	splash10-0a4i-9300000000-a1663754dfc9258e758b	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28673442

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71336986

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Glucose-6-glutamic acid (HMDB0252776)

MOL for HMDB0252776 (Glucose-6-glutamic acid)

3D MOL for HMDB0252776 (Glucose-6-glutamic acid)

3D SDF for HMDB0252776 (Glucose-6-glutamic acid)

3D-SDF for HMDB0252776 (Glucose-6-glutamic acid)

PDB for HMDB0252776 (Glucose-6-glutamic acid)

3D PDB for HMDB0252776 (Glucose-6-glutamic acid)

SMILES for HMDB0252776 (Glucose-6-glutamic acid)

INCHI for HMDB0252776 (Glucose-6-glutamic acid)

Structure for HMDB0252776 (Glucose-6-glutamic acid)

3D Structure for HMDB0252776 (Glucose-6-glutamic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra