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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:26:42 UTC

Update Date

2021-09-26 23:13:51 UTC

HMDB ID

HMDB0257458

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Salicylamide glucuronide

Description

3,4,5-trihydroxy-6-[2-(C-hydroxycarbonimidoyl)phenoxy]oxane-2-carboxylic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-[2-(C-hydroxycarbonimidoyl)phenoxy]oxane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Salicylamide glucuronide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Salicylamide glucuronide 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

HMDB0257458
     RDKit          3D
Salicylamide glucuronide
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.7604    2.4834    1.9072 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491    1.5165    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.5657    1.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4872    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    0.4022    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -0.5682   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489   -1.4569   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -1.3655   -1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168   -0.4042   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -0.2975   -0.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -1.0619   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -0.2106   -1.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203    0.6321   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    1.4666   -1.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    1.3367   -3.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557    2.3913   -1.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -0.0405   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    0.9262    0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1084   -0.6896    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -1.4112    1.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -1.6897    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355   -2.6163   -0.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    2.8468    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    2.8380    2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940    1.1233    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823   -0.6414   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -2.2305   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -2.0768   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -1.8659   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    1.3429   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    3.3951   -1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008   -0.8152   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055    0.8622    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860    0.0693    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391   -1.0987    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022   -2.1710    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   -2.9738   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9  4  1  0
 21 11  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
 11 29  1  0
 13 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
M  END


  Mrv1533004161521262D          

 22 23  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257458

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=CC=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO8/c14-11(18)5-3-1-2-4-6(5)21-13-9(17)7(15)8(16)10(22-13)12(19)20/h1-4,7-10,13,15-17H,(H2,14,18)(H,19,20)

> <INCHI_KEY>
AEMUKQHDNNVAES-UHFFFAOYSA-N

> <FORMULA>
C13H15NO8

> <MOLECULAR_WEIGHT>
313.262

> <EXACT_MASS>
313.079766447

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.467951854525726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(2-carbamoylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-1.427472766666666

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.19894943012539

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.141373401134246

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9638743056628601

> <JCHEM_POLAR_SURFACE_AREA>
159.54000000000002

> <JCHEM_REFRACTIVITY>
69.1291

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-carbamoylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257458
     RDKit          3D
Salicylamide glucuronide
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.7604    2.4834    1.9072 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491    1.5165    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.5657    1.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4872    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    0.4022    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -0.5682   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489   -1.4569   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -1.3655   -1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168   -0.4042   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -0.2975   -0.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -1.0619   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -0.2106   -1.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203    0.6321   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    1.4666   -1.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    1.3367   -3.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557    2.3913   -1.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -0.0405   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    0.9262    0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1084   -0.6896    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -1.4112    1.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -1.6897    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355   -2.6163   -0.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    2.8468    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    2.8380    2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940    1.1233    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823   -0.6414   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -2.2305   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -2.0768   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -1.8659   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    1.3429   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    3.3951   -1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008   -0.8152   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055    0.8622    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860    0.0693    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391   -1.0987    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022   -2.1710    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   -2.9738   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9  4  1  0
 21 11  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
 11 29  1  0
 13 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18                                                            
CONECT   20   13   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0257458
HETATM    1  N1  UNL     1       2.760   2.483   1.907  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.049   1.516   1.145  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.800   1.566   1.166  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.699   0.487   0.355  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.101   0.402   0.308  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.711  -0.568  -0.438  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.949  -1.457  -1.139  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.553  -1.366  -1.087  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.917  -0.404  -0.349  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.574  -0.298  -0.284  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.434  -1.062  -0.893  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.162  -0.211  -1.683  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.020   0.632  -1.067  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.822   1.467  -1.980  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.654   1.337  -3.218  1.00  0.00           O  
HETATM   16  O5  UNL     1      -3.756   2.391  -1.550  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.985  -0.041  -0.112  1.00  0.00           C  
HETATM   18  O6  UNL     1      -3.743   0.926   0.537  1.00  0.00           O  
HETATM   19  C12 UNL     1      -2.108  -0.690   0.956  1.00  0.00           C  
HETATM   20  O7  UNL     1      -2.884  -1.411   1.858  1.00  0.00           O  
HETATM   21  C13 UNL     1      -1.243  -1.690   0.224  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.135  -2.616  -0.359  1.00  0.00           O  
HETATM   23  H1  UNL     1       3.703   2.847   1.585  1.00  0.00           H  
HETATM   24  H2  UNL     1       2.341   2.838   2.799  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.694   1.123   0.876  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.782  -0.641  -0.480  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.421  -2.230  -1.734  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.997  -2.077  -1.647  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.018  -1.866  -1.516  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.419   1.343  -0.438  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.667   3.395  -1.722  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.601  -0.815  -0.594  1.00  0.00           H  
HETATM   33  H11 UNL     1      -4.705   0.862   0.338  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.486   0.069   1.439  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.839  -1.099   1.834  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.602  -2.171   0.969  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.802  -2.974  -1.198  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3    3    4
CONECT    4    5    5    9
CONECT    5    6   25
CONECT    6    7    7   26
CONECT    7    8   27
CONECT    8    9    9   28
CONECT    9   10
CONECT   10   11
CONECT   11   12   21   29
CONECT   12   13
CONECT   13   14   17   30
CONECT   14   15   15   16
CONECT   16   31
CONECT   17   18   19   32
CONECT   18   33
CONECT   19   20   21   34
CONECT   20   35
CONECT   21   22   36
CONECT   22   37
END

HMDB0257458
     RDKit          3D
Salicylamide glucuronide
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.7604    2.4834    1.9072 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491    1.5165    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.5657    1.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4872    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    0.4022    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -0.5682   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489   -1.4569   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -1.3655   -1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168   -0.4042   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -0.2975   -0.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -1.0619   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -0.2106   -1.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203    0.6321   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    1.4666   -1.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    1.3367   -3.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557    2.3913   -1.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -0.0405   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    0.9262    0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1084   -0.6896    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -1.4112    1.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -1.6897    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355   -2.6163   -0.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    2.8468    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    2.8380    2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940    1.1233    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823   -0.6414   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -2.2305   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -2.0768   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -1.8659   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    1.3429   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    3.3951   -1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008   -0.8152   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055    0.8622    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860    0.0693    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391   -1.0987    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022   -2.1710    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   -2.9738   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9  4  1  0
 21 11  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
 11 29  1  0
 13 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-[2-(C-hydroxycarbonimidoyl)phenoxy]oxane-2-carboxylate	Generator

Chemical Formula

C₁₃H₁₅NO₈

Average Molecular Weight

313.262

Monoisotopic Molecular Weight

313.079766447

IUPAC Name

6-(2-carbamoylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-(2-carbamoylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC(=O)C1=CC=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C13H15NO8/c14-11(18)5-3-1-2-4-6(5)21-13-9(17)7(15)8(16)10(22-13)12(19)20/h1-4,7-10,13,15-17H,(H2,14,18)(H,19,20)

InChI Key

AEMUKQHDNNVAES-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Benzenoid
Pyran
Oxane
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Polyol
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic nitrogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1.6	ALOGPS
logP	-1.4	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	-0.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	159.54 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.13 m³·mol⁻¹	ChemAxon
Polarizability	28.47 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	165.647	30932474
DeepCCS	[M-H]-	163.289	30932474
DeepCCS	[M-2H]-	196.176	30932474
DeepCCS	[M+Na]+	171.741	30932474
AllCCS	[M+H]+	171.3	32859911
AllCCS	[M+H-H2O]+	168.1	32859911
AllCCS	[M+NH4]+	174.4	32859911
AllCCS	[M+Na]+	175.2	32859911
AllCCS	[M-H]-	166.4	32859911
AllCCS	[M+Na-2H]-	166.2	32859911
AllCCS	[M+HCOO]-	166.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.23 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5679 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.46 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	796.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	254.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	63.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	76.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	272.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	287.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	770.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	603.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	158.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	898.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	202.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	216.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	555.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	418.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	347.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Salicylamide glucuronide	NC(=O)C1=CC=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O	3745.9	Standard polar	33892256
Salicylamide glucuronide	NC(=O)C1=CC=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O	2860.9	Standard non polar	33892256
Salicylamide glucuronide	NC(=O)C1=CC=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O	3016.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Salicylamide glucuronide,5TMS,isomer #1	C[Si](C)(C)NC(=O)C1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2854.5	Semi standard non polar	33892256
Salicylamide glucuronide,5TMS,isomer #1	C[Si](C)(C)NC(=O)C1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2722.1	Standard non polar	33892256
Salicylamide glucuronide,5TMS,isomer #1	C[Si](C)(C)NC(=O)C1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3013.3	Standard polar	33892256
Salicylamide glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2887.1	Semi standard non polar	33892256
Salicylamide glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2806.9	Standard non polar	33892256
Salicylamide glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3225.8	Standard polar	33892256
Salicylamide glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2861.4	Semi standard non polar	33892256
Salicylamide glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2742.7	Standard non polar	33892256
Salicylamide glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3184.2	Standard polar	33892256
Salicylamide glucuronide,5TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC=CC=C2C(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2872.8	Semi standard non polar	33892256
Salicylamide glucuronide,5TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC=CC=C2C(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2716.1	Standard non polar	33892256
Salicylamide glucuronide,5TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC=CC=C2C(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3153.7	Standard polar	33892256
Salicylamide glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2863.1	Semi standard non polar	33892256
Salicylamide glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2742.6	Standard non polar	33892256
Salicylamide glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3191.6	Standard polar	33892256
Salicylamide glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2903.7	Semi standard non polar	33892256
Salicylamide glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2729.4	Standard non polar	33892256
Salicylamide glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2948.5	Standard polar	33892256
Salicylamide glucuronide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3767.5	Semi standard non polar	33892256
Salicylamide glucuronide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3578.0	Standard non polar	33892256
Salicylamide glucuronide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3467.2	Standard polar	33892256
Salicylamide glucuronide,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3823.5	Semi standard non polar	33892256
Salicylamide glucuronide,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3692.9	Standard non polar	33892256
Salicylamide glucuronide,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3573.2	Standard polar	33892256
Salicylamide glucuronide,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3785.5	Semi standard non polar	33892256
Salicylamide glucuronide,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3625.0	Standard non polar	33892256
Salicylamide glucuronide,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3541.6	Standard polar	33892256
Salicylamide glucuronide,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3819.2	Semi standard non polar	33892256
Salicylamide glucuronide,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3584.8	Standard non polar	33892256
Salicylamide glucuronide,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3527.5	Standard polar	33892256
Salicylamide glucuronide,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3783.7	Semi standard non polar	33892256
Salicylamide glucuronide,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3621.0	Standard non polar	33892256
Salicylamide glucuronide,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3546.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-054k-9470000000-eadd100d212267335c11	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylamide glucuronide GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

14267913

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Salicylamide glucuronide (HMDB0257458)

MOL for HMDB0257458 (Salicylamide glucuronide)

3D MOL for HMDB0257458 (Salicylamide glucuronide)

3D SDF for HMDB0257458 (Salicylamide glucuronide)

3D-SDF for HMDB0257458 (Salicylamide glucuronide)

PDB for HMDB0257458 (Salicylamide glucuronide)

3D PDB for HMDB0257458 (Salicylamide glucuronide)

SMILES for HMDB0257458 (Salicylamide glucuronide)

INCHI for HMDB0257458 (Salicylamide glucuronide)

Structure for HMDB0257458 (Salicylamide glucuronide)

3D Structure for HMDB0257458 (Salicylamide glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra