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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-29 22:56:43 UTC

Update Date

2021-09-29 22:56:44 UTC

HMDB ID

HMDB0304917

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Hydroxyphenylacetylglutamine sulfate

Description

3-Hydroxyphenylacetylglutamine sulfate belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on 3-Hydroxyphenylacetylglutamine sulfate.

Structure

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

HMDB0304917
     RDKit          3D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -5.3890    1.2260   -0.3693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632    1.2324    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    2.4480    0.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983   -0.0616    0.3577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3734   -0.2539   -0.4949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    0.3703   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    1.3379    0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865    0.0599   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -0.4056   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -1.7569   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -2.2334    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -1.3341    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    0.0159    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813    0.8859    0.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321    1.2963   -0.0271 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4431    1.9369    0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    2.3197   -1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414   -0.0522   -0.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    0.4794   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4392   -1.1901    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961   -1.2688    0.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253   -2.2612   -0.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9258    2.0613   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964    3.3207   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    0.0200    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783    1.1995    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268    1.0038   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956   -0.7294   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908   -2.4511   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -3.2726    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -1.6801    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4595   -0.6520   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    1.5373   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183   -3.1481   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  2  0
  4 20  1  0
 20 21  2  0
 20 22  1  0
 19  9  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  1
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 18 32  1  0
 19 33  1  0
 22 34  1  0
M  END


  Mrv1652309302100572D          

 23 23  0  0  1  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  2  0  0  0  0
  9 13  1  1  0  0  0
  8 14  1  4  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 21  7  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
  9 23  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0304917

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N=C(O)CC1=CC(OS(O)(=O)=O)=CC=C1)(C(O)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O8S/c12-10(15)9(11(16)17)13-8(14)5-6-2-1-3-7(4-6)21-22(18,19)20/h1-4,9H,5H2,(H2,12,15)(H,13,14)(H,16,17)(H,18,19,20)/t9-/m0/s1

> <INCHI_KEY>
JNBVGGPMMKHWRO-VIFPVBQESA-N

> <FORMULA>
C11H12N2O8S

> <MOLECULAR_WEIGHT>
332.28

> <EXACT_MASS>
332.031436528

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.805189870081556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({1-hydroxy-2-[3-(sulfooxy)phenyl]ethylidene}amino)-2-(C-hydroxycarbonimidoyl)acetic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-3.9755892526658956

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.8529670177527535

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.428157782161228

> <JCHEM_PKA_STRONGEST_BASIC>
12.08145468514304

> <JCHEM_POLAR_SURFACE_AREA>
177.57

> <JCHEM_REFRACTIVITY>
81.40239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({1-hydroxy-2-[3-(sulfooxy)phenyl]ethylidene}amino)-2-(C-hydroxycarbonimidoyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304917
     RDKit          3D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -5.3890    1.2260   -0.3693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632    1.2324    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    2.4480    0.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983   -0.0616    0.3577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3734   -0.2539   -0.4949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    0.3703   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    1.3379    0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865    0.0599   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -0.4056   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -1.7569   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -2.2334    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -1.3341    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    0.0159    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813    0.8859    0.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321    1.2963   -0.0271 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4431    1.9369    0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    2.3197   -1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414   -0.0522   -0.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    0.4794   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4392   -1.1901    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961   -1.2688    0.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253   -2.2612   -0.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9258    2.0613   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964    3.3207   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    0.0200    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783    1.1995    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268    1.0038   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956   -0.7294   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908   -2.4511   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -3.2726    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -1.6801    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4595   -0.6520   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    1.5373   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183   -3.1481   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  2  0
  4 20  1  0
 20 21  2  0
 20 22  1  0
 19  9  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  1
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 18 32  1  0
 19 33  1  0
 22 34  1  0
M  END

HEADER    PROTEIN                                 30-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
HETATM   23  H   UNK     0       6.668   5.390   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    6    7                                                       
CONECT    5    6    8                                                       
CONECT    6    2    4    5                                                  
CONECT    7    3    4   21                                                  
CONECT    8    5   13   14                                                  
CONECT    9   10   11   13   23                                             
CONECT   10    9   12   15                                                  
CONECT   11    9   16   17                                                  
CONECT   12   10                                                            
CONECT   13    8    9                                                       
CONECT   14    8                                                            
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17   11                                                            
CONECT   18   22                                                            
CONECT   19   22                                                            
CONECT   20   22                                                            
CONECT   21    7   22                                                       
CONECT   22   18   19   20   21                                             
CONECT   23    9                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0304917
HETATM    1  N1  UNL     1      -5.389   1.226  -0.369  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.163   1.232   0.017  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.513   2.448   0.100  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.498  -0.062   0.358  1.00  0.00           C  
HETATM    5  N2  UNL     1      -2.373  -0.254  -0.495  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.266   0.370  -0.437  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.094   1.338   0.532  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.187   0.060  -1.394  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.030  -0.406  -0.643  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.149  -1.757  -0.398  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.244  -2.233   0.286  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.223  -1.334   0.722  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.096   0.016   0.473  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.081   0.886   0.917  1.00  0.00           O  
HETATM   15  S1  UNL     1       5.432   1.296  -0.027  1.00  0.00           S  
HETATM   16  O4  UNL     1       6.443   1.937   0.879  1.00  0.00           O  
HETATM   17  O5  UNL     1       5.032   2.320  -1.051  1.00  0.00           O  
HETATM   18  O6  UNL     1       6.041  -0.052  -0.787  1.00  0.00           O  
HETATM   19  C10 UNL     1       1.993   0.479  -0.214  1.00  0.00           C  
HETATM   20  C11 UNL     1      -4.439  -1.190   0.303  1.00  0.00           C  
HETATM   21  O7  UNL     1      -5.496  -1.269   0.949  1.00  0.00           O  
HETATM   22  O8  UNL     1      -4.125  -2.261  -0.541  1.00  0.00           O  
HETATM   23  H1  UNL     1      -5.926   2.061  -0.623  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.896   3.321  -0.244  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.142   0.020   1.409  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.478   1.199   1.480  1.00  0.00           H  
HETATM   27  H5  UNL     1       0.127   1.004  -1.917  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.496  -0.729  -2.087  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.391  -2.451  -0.736  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.381  -3.273   0.500  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.094  -1.680   1.262  1.00  0.00           H  
HETATM   32  H10 UNL     1       6.459  -0.652  -0.111  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.885   1.537  -0.414  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.618  -3.148  -0.489  1.00  0.00           H  
CONECT    1    2    2   23
CONECT    2    3    4
CONECT    3   24
CONECT    4    5   20   25
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   26
CONECT    8    9   27   28
CONECT    9   10   10   19
CONECT   10   11   29
CONECT   11   12   12   30
CONECT   12   13   31
CONECT   13   14   19   19
CONECT   14   15
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   32
CONECT   19   33
CONECT   20   21   21   22
CONECT   22   34
END

HMDB0304917
     RDKit          3D

34 34  0  0  0  0  0  0  0  0999 V2000
   -5.3890    1.2260   -0.3693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632    1.2324    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    2.4480    0.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983   -0.0616    0.3577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3734   -0.2539   -0.4949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    0.3703   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    1.3379    0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865    0.0599   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -0.4056   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -1.7569   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -2.2334    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -1.3341    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    0.0159    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813    0.8859    0.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321    1.2963   -0.0271 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4431    1.9369    0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    2.3197   -1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414   -0.0522   -0.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    0.4794   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4392   -1.1901    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961   -1.2688    0.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253   -2.2612   -0.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9258    2.0613   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964    3.3207   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    0.0200    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783    1.1995    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268    1.0038   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956   -0.7294   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908   -2.4511   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -3.2726    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -1.6801    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4595   -0.6520   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    1.5373   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183   -3.1481   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  2  0
  4 20  1  0
 20 21  2  0
 20 22  1  0
 19  9  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  1
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 18 32  1  0
 19 33  1  0
 22 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Hydroxyphenylacetylglutamine sulfuric acid	Generator
3-Hydroxyphenylacetylglutamine sulphate	Generator
3-Hydroxyphenylacetylglutamine sulphuric acid	Generator
(2S)-2-({1-hydroxy-2-[3-(sulfooxy)phenyl]ethylidene}amino)-2-(C-hydroxycarbonimidoyl)acetate	HMDB
(2S)-2-({1-hydroxy-2-[3-(sulphooxy)phenyl]ethylidene}amino)-2-(C-hydroxycarbonimidoyl)acetate	HMDB
(2S)-2-({1-hydroxy-2-[3-(sulphooxy)phenyl]ethylidene}amino)-2-(C-hydroxycarbonimidoyl)acetic acid	HMDB

Chemical Formula

C₁₁H₁₂N₂O₈S

Average Molecular Weight

332.28

Monoisotopic Molecular Weight

332.031436528

IUPAC Name

(2S)-2-({1-hydroxy-2-[3-(sulfooxy)phenyl]ethylidene}amino)-2-(C-hydroxycarbonimidoyl)acetic acid

Traditional Name

(2S)-2-({1-hydroxy-2-[3-(sulfooxy)phenyl]ethylidene}amino)-2-(C-hydroxycarbonimidoyl)acetic acid

CAS Registry Number

Not Available

SMILES

[H][C@](N=C(O)CC1=CC(OS(O)(=O)=O)=CC=C1)(C(O)=N)C(O)=O

InChI Identifier

InChI=1S/C11H12N2O8S/c12-10(15)9(11(16)17)13-8(14)5-6-2-1-3-7(4-6)21-22(18,19)20/h1-4,9H,5H2,(H2,12,15)(H,13,14)(H,16,17)(H,18,19,20)/t9-/m0/s1

InChI Key

JNBVGGPMMKHWRO-VIFPVBQESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Phenylsulfate
Arylsulfate
Phenoxy compound
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	-0.62	ALOGPS
logP	-4	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-5.4	ChemAxon
pKa (Strongest Basic)	12.08	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	177.57 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	81.4 m³·mol⁻¹	ChemAxon
Polarizability	27.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	170.387	32859911
AllCCS	[M+H-H2O]+	167.414	32859911
AllCCS	[M+Na]+	173.922	32859911
AllCCS	[M+NH4]+	173.134	32859911
AllCCS	[M-H]-	165.483	32859911
AllCCS	[M+Na-2H]-	165.474	32859911
AllCCS	[M+HCOO]-	165.583	32859911
DeepCCS	[M+H]+	172.527	30932474
DeepCCS	[M-H]-	170.169	30932474
DeepCCS	[M-2H]-	204.149	30932474
DeepCCS	[M+Na]+	179.502	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxyphenylacetylglutamine sulfate,1TMS,isomer #1	C[Si](C)(C)OC(CC1=CC=CC(OS(=O)(=O)O)=C1)=N[C@@H](C(=N)O)C(=O)O	2872.0	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TMS,isomer #1	C[Si](C)(C)OC(CC1=CC=CC(OS(=O)(=O)O)=C1)=N[C@@H](C(=N)O)C(=O)O	2659.6	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TMS,isomer #1	C[Si](C)(C)OC(CC1=CC=CC(OS(=O)(=O)O)=C1)=N[C@@H](C(=N)O)C(=O)O	5310.2	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TMS,isomer #2	C[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O	2899.1	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TMS,isomer #2	C[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O	2694.1	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TMS,isomer #2	C[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O	5316.1	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=N)O	2867.5	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=N)O	2636.3	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=N)O	5196.2	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(CC(O)=N[C@@H](C(=N)O)C(=O)O)=C1	2923.1	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(CC(O)=N[C@@H](C(=N)O)C(=O)O)=C1	2717.8	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(CC(O)=N[C@@H](C(=N)O)C(=O)O)=C1	5197.7	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TMS,isomer #5	C[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O	2860.3	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TMS,isomer #5	C[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O	2690.2	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TMS,isomer #5	C[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O	5144.2	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #1	C[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=O)O	2818.9	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #1	C[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=O)O	2757.7	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #1	C[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=O)O	4862.6	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #10	C[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=O)O	2822.4	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #10	C[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=O)O	2762.0	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #10	C[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=O)O	4658.5	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=N)O	2790.3	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=N)O	2715.0	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=N)O	4706.7	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #3	C[Si](C)(C)OC(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)=N[C@@H](C(=N)O)C(=O)O	2836.6	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #3	C[Si](C)(C)OC(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)=N[C@@H](C(=N)O)C(=O)O	2819.5	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #3	C[Si](C)(C)OC(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)=N[C@@H](C(=N)O)C(=O)O	4743.7	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #4	C[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=O)O	2792.2	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #4	C[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=O)O	2742.4	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #4	C[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=O)O	4751.0	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #5	C[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O[Si](C)(C)C	2781.9	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #5	C[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O[Si](C)(C)C	2735.7	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #5	C[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O[Si](C)(C)C	4763.1	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #6	C[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=O)O	2850.5	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #6	C[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=O)O	2823.5	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #6	C[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=O)O	4783.6	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #7	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O	2757.8	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #7	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O	2726.0	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #7	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O	4678.7	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=N)O	2842.6	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=N)O	2799.1	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=N)O	4644.5	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #9	C[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O[Si](C)(C)C	2771.0	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #9	C[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O[Si](C)(C)C	2731.7	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TMS,isomer #9	C[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O[Si](C)(C)C	4646.5	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #1	C[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2757.9	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #1	C[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2784.7	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #1	C[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4366.8	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #10	C[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2786.2	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #10	C[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2835.7	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #10	C[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	4294.8	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #2	C[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=O)O	2814.2	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #2	C[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=O)O	2892.3	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #2	C[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=O)O	4434.7	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #3	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=O)O	2725.3	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #3	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=O)O	2753.2	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #3	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=O)O	4271.9	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=N)O	2792.4	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=N)O	2886.6	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=N)O	4281.2	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #5	C[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2741.5	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #5	C[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2764.7	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #5	C[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4313.9	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #6	C[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=O)O	2783.4	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #6	C[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=O)O	2830.1	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #6	C[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=O)O	4367.8	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #7	C[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2782.1	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #7	C[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2889.5	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #7	C[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	4360.9	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #8	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O[Si](C)(C)C	2701.1	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #8	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O[Si](C)(C)C	2745.3	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #8	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O[Si](C)(C)C	4204.8	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #9	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=O)O	2749.0	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #9	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=O)O	2816.8	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TMS,isomer #9	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=O)O	4265.6	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TMS,isomer #1	C[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2775.8	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TMS,isomer #1	C[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2935.3	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TMS,isomer #1	C[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4052.6	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TMS,isomer #2	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2712.4	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TMS,isomer #2	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2791.6	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TMS,isomer #2	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3839.7	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TMS,isomer #3	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=O)O	2744.3	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TMS,isomer #3	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=O)O	2851.2	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TMS,isomer #3	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=O)O	3984.4	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TMS,isomer #4	C[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2771.3	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TMS,isomer #4	C[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2880.7	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TMS,isomer #4	C[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4050.2	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TMS,isomer #5	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2726.9	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TMS,isomer #5	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2864.9	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TMS,isomer #5	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3931.4	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,5TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2747.9	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,5TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2914.8	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,5TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3621.1	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC1=CC=CC(OS(=O)(=O)O)=C1)=N[C@@H](C(=N)O)C(=O)O	3089.3	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC1=CC=CC(OS(=O)(=O)O)=C1)=N[C@@H](C(=N)O)C(=O)O	2898.6	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC1=CC=CC(OS(=O)(=O)O)=C1)=N[C@@H](C(=N)O)C(=O)O	5127.1	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O	3082.5	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O	2925.4	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O	5119.2	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=N)O	3089.0	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=N)O	2895.0	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=N)O	5053.0	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(CC(O)=N[C@@H](C(=N)O)C(=O)O)=C1	3103.6	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(CC(O)=N[C@@H](C(=N)O)C(=O)O)=C1	2962.0	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(CC(O)=N[C@@H](C(=N)O)C(=O)O)=C1	5049.8	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O	3075.5	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O	2883.7	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O	4970.2	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O	3266.9	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O	3245.1	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O	4636.4	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	3229.0	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	3246.7	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	4556.3	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=N)O	3258.4	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=N)O	3230.0	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=N)O	4539.6	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)=N[C@@H](C(=N)O)C(=O)O	3284.7	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)=N[C@@H](C(=N)O)C(=O)O	3314.1	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)=N[C@@H](C(=N)O)C(=O)O	4560.4	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O	3203.7	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O	3178.0	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O	4595.5	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3231.4	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3256.1	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4599.1	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	3264.9	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	3328.9	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	4610.0	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O	3202.8	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O	3181.2	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O	4515.0	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=N)O	3268.8	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=N)O	3312.2	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=N)O	4518.8	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3203.5	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3204.7	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4554.7	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3451.4	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3521.9	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4277.1	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3400.3	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3575.9	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4322.0	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O	3456.0	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O	3634.9	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O	4326.3	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O	3412.8	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O	3425.0	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O	4229.1	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C)C(=N)O	3452.6	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C)C(=N)O	3641.3	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C)C(=N)O	4248.7	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3378.6	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3458.2	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4309.4	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O	3404.4	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O	3543.6	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O	4346.9	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3422.7	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3645.7	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4307.2	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3372.0	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3466.0	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4208.3	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	3394.0	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	3543.1	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	4248.1	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3621.2	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3917.5	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4041.1	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3606.7	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3698.5	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3908.9	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O	3606.3	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O	3808.3	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O	4033.6	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3575.6	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3840.7	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(O)[C@H](N=C(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4134.8	Standard polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3572.9	Semi standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3844.9	Standard non polar	33892256
3-Hydroxyphenylacetylglutamine sulfate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H](N=C(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4024.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenylacetylglutamine sulfate 10V, Positive-QTOF	splash10-014i-0197000000-7b0ddb8546fffc2cddd6	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenylacetylglutamine sulfate 20V, Positive-QTOF	splash10-0pvr-0960000000-0b3a752502ce782efed6	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenylacetylglutamine sulfate 40V, Positive-QTOF	splash10-00kf-8940000000-d51aa1c4d8549ca645a1	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenylacetylglutamine sulfate 10V, Negative-QTOF	splash10-014i-3902000000-bf05105852c3cbadae49	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenylacetylglutamine sulfate 20V, Negative-QTOF	splash10-00kp-8790000000-dcb85ddd82f6a67e936b	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenylacetylglutamine sulfate 40V, Negative-QTOF	splash10-0006-9200000000-d8ebf5d7c84e6cf3eb92	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157010381

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

Correia MSP, Jain A, Alotaibi W, Young Tie Yang P, Rodriguez-Mateos A, Globisch D: Comparative dietary sulfated metabolome analysis reveals unknown metabolic interactions of the gut microbiome and the human host. Free Radic Biol Med. 2020 Nov 20;160:745-754. doi: 10.1016/j.freeradbiomed.2020.09.006. Epub 2020 Sep 11. [PubMed:32927015 ]

Showing metabocard for 3-Hydroxyphenylacetylglutamine sulfate (HMDB0304917)

MOL for HMDB0304917 (3-Hydroxyphenylacetylglutamine sulfate)

3D MOL for HMDB0304917 (3-Hydroxyphenylacetylglutamine sulfate)

3D SDF for HMDB0304917 (3-Hydroxyphenylacetylglutamine sulfate)

3D-SDF for HMDB0304917 (3-Hydroxyphenylacetylglutamine sulfate)

PDB for HMDB0304917 (3-Hydroxyphenylacetylglutamine sulfate)

3D PDB for HMDB0304917 (3-Hydroxyphenylacetylglutamine sulfate)

SMILES for HMDB0304917 (3-Hydroxyphenylacetylglutamine sulfate)

INCHI for HMDB0304917 (3-Hydroxyphenylacetylglutamine sulfate)

Structure for HMDB0304917 (3-Hydroxyphenylacetylglutamine sulfate)

3D Structure for HMDB0304917 (3-Hydroxyphenylacetylglutamine sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra