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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 16:02:05 UTC

Update Date

2022-03-07 03:18:18 UTC

HMDB ID

HMDB0240542

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(2-Hydroxyphenyl)acetamide glucuronide

Description

N-(2-Hydroxyphenyl)acetamide glucuronide belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on N-(2-Hydroxyphenyl)acetamide glucuronide.

Structure

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


  Mrv1652310111918022D          

 28 29  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  1  0  0  0
 12  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  1  0  0  0  0
  7 15  1  6  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
 22  6  1  0  0  0  0
 12 22  1  6  0  0  0
 23 10  1  0  0  0  0
 23 12  1  0  0  0  0
  7 24  1  1  0  0  0
 25  8  1  0  0  0  0
 26  9  1  0  0  0  0
 10 27  1  1  0  0  0
 12 28  1  1  0  0  0
M  END

HMDB0240542
     RDKit          3D
N-(2-Hydroxyphenyl)acetamide glucuronide
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.4863   -0.1840   -3.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    0.2480   -3.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    1.0690   -4.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -0.0171   -1.9726 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -0.8150   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -1.4259   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -2.2110   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -2.3608    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -1.7565    1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -0.9884    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -0.3719    0.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -0.3877    1.4258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6355   -1.0074    1.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -0.1282    0.9835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8632   -0.7644    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080   -1.9820    0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673   -0.1158    0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    1.0415    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    1.7124   -0.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    1.9015    1.1924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7327    2.9239    0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    0.9786    2.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    0.8361    3.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    2.0698   -4.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    0.4126   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298   -1.3503   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110   -2.6874   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256   -2.9637    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -1.9294    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038   -1.0070    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485    0.1992    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9213   -0.4529    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.7073   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451    2.2620    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270    2.3470    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218    3.0432   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    1.4300    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    1.7246    3.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10  5  1  0
 22 12  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  1
 14 31  1  1
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  1
 21 36  1  0
 22 37  1  0
 23 38  1  0
M  END


  Mrv1652310111918022D          

 28 29  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  1  0  0  0
 12  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  1  0  0  0  0
  7 15  1  6  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
 22  6  1  0  0  0  0
 12 22  1  6  0  0  0
 23 10  1  0  0  0  0
 23 12  1  0  0  0  0
  7 24  1  1  0  0  0
 25  8  1  0  0  0  0
 26  9  1  0  0  0  0
 10 27  1  1  0  0  0
 12 28  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240542

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2=CC=CC=C2NC(O)=O)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO9/c15-7-8(16)10(11(18)19)23-12(9(7)17)22-6-4-2-1-3-5(6)14-13(20)21/h1-4,7-10,12,14-17H,(H,18,19)(H,20,21)/t7-,8?,9?,10-,12+/m0/s1

> <INCHI_KEY>
PRQFWBNVZNICDN-JUSQZNFGSA-N

> <FORMULA>
C13H15NO9

> <MOLECULAR_WEIGHT>
329.261

> <EXACT_MASS>
329.074681067

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.677803756029157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,6S)-6-[2-(carboxyamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.5670056136666664

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3364665929099693

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.394799689567163

> <JCHEM_PKA_STRONGEST_BASIC>
-1.464630953433904

> <JCHEM_POLAR_SURFACE_AREA>
165.77999999999997

> <JCHEM_REFRACTIVITY>
71.76820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,6S)-6-[2-(carboxyamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240542
     RDKit          3D
N-(2-Hydroxyphenyl)acetamide glucuronide
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.4863   -0.1840   -3.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    0.2480   -3.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    1.0690   -4.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -0.0171   -1.9726 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -0.8150   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -1.4259   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -2.2110   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -2.3608    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -1.7565    1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -0.9884    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -0.3719    0.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -0.3877    1.4258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6355   -1.0074    1.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -0.1282    0.9835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8632   -0.7644    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080   -1.9820    0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673   -0.1158    0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    1.0415    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    1.7124   -0.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    1.9015    1.1924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7327    2.9239    0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    0.9786    2.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    0.8361    3.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    2.0698   -4.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    0.4126   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298   -1.3503   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110   -2.6874   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256   -2.9637    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -1.9294    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038   -1.0070    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485    0.1992    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9213   -0.4529    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.7073   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451    2.2620    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270    2.3470    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218    3.0432   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    1.4300    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    1.7246    3.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10  5  1  0
 22 12  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  1
 14 31  1  1
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  1
 21 36  1  0
 22 37  1  0
 23 38  1  0
M  END

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.001   6.930   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.000  13.860   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.000  10.780   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0       4.001  10.010   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.667  12.320   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.000   7.700   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.334  10.010   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6   14                                                  
CONECT    6    4    5   22                                                  
CONECT    7    8    9   15   24                                             
CONECT    8    7   10   16   25                                             
CONECT    9    7   12   17   26                                             
CONECT   10    8   11   23   27                                             
CONECT   11   10   18   19                                                  
CONECT   12    9   22   23   28                                             
CONECT   13   14   20   21                                                  
CONECT   14    5   13                                                       
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   11                                                            
CONECT   19   11                                                            
CONECT   20   13                                                            
CONECT   21   13                                                            
CONECT   22    6   12                                                       
CONECT   23   10   12                                                       
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26    9                                                            
CONECT   27   10                                                            
CONECT   28   12                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0240542
HETATM    1  O1  UNL     1       3.486  -0.184  -3.569  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.395   0.248  -3.206  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.705   1.069  -4.131  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.817  -0.017  -1.973  1.00  0.00           N  
HETATM    5  C2  UNL     1       2.393  -0.815  -0.963  1.00  0.00           C  
HETATM    6  C3  UNL     1       3.608  -1.426  -1.093  1.00  0.00           C  
HETATM    7  C4  UNL     1       4.148  -2.211  -0.069  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.438  -2.361   1.076  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.207  -1.756   1.238  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.664  -0.988   0.253  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.461  -0.372   0.358  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.425  -0.388   1.426  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.636  -1.007   1.102  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.686  -0.128   0.984  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.863  -0.764   0.417  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.808  -1.982   0.108  1.00  0.00           O  
HETATM   17  O6  UNL     1      -5.067  -0.116   0.185  1.00  0.00           O  
HETATM   18  C11 UNL     1      -2.173   1.041   0.171  1.00  0.00           C  
HETATM   19  O7  UNL     1      -3.144   1.712  -0.512  1.00  0.00           O  
HETATM   20  C12 UNL     1      -1.447   1.901   1.192  1.00  0.00           C  
HETATM   21  O8  UNL     1      -0.733   2.924   0.613  1.00  0.00           O  
HETATM   22  C13 UNL     1      -0.624   0.979   2.041  1.00  0.00           C  
HETATM   23  O9  UNL     1      -1.117   0.836   3.337  1.00  0.00           O  
HETATM   24  H1  UNL     1       1.906   2.070  -4.084  1.00  0.00           H  
HETATM   25  H2  UNL     1       0.863   0.413  -1.764  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.230  -1.350  -1.978  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.111  -2.687  -0.188  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.826  -2.964   1.894  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.695  -1.929   2.200  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.004  -1.007   2.236  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.949   0.199   2.032  1.00  0.00           H  
HETATM   32  H9  UNL     1      -5.921  -0.453   0.627  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.397   0.707  -0.560  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.745   2.262   0.047  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.227   2.347   1.845  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.022   3.043  -0.343  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.388   1.430   2.134  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.353   1.725   3.686  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5   25
CONECT    5    6    6   10
CONECT    6    7   26
CONECT    7    8    8   27
CONECT    8    9   28
CONECT    9   10   10   29
CONECT   10   11
CONECT   11   12
CONECT   12   13   22   30
CONECT   13   14
CONECT   14   15   18   31
CONECT   15   16   16   17
CONECT   17   32
CONECT   18   19   20   33
CONECT   19   34
CONECT   20   21   22   35
CONECT   21   36
CONECT   22   23   37
CONECT   23   38
END

HMDB0240542
     RDKit          3D
N-(2-Hydroxyphenyl)acetamide glucuronide
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.4863   -0.1840   -3.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    0.2480   -3.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    1.0690   -4.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -0.0171   -1.9726 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -0.8150   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -1.4259   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -2.2110   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -2.3608    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -1.7565    1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -0.9884    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -0.3719    0.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -0.3877    1.4258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6355   -1.0074    1.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -0.1282    0.9835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8632   -0.7644    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080   -1.9820    0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673   -0.1158    0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    1.0415    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    1.7124   -0.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    1.9015    1.1924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7327    2.9239    0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    0.9786    2.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    0.8361    3.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    2.0698   -4.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    0.4126   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298   -1.3503   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110   -2.6874   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256   -2.9637    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -1.9294    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038   -1.0070    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485    0.1992    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9213   -0.4529    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.7073   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451    2.2620    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270    2.3470    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218    3.0432   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    1.4300    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    1.7246    3.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10  5  1  0
 22 12  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  1
 14 31  1  1
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  1
 21 36  1  0
 22 37  1  0
 23 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,4S,6S)-6-[2-(Carboxyamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator, HMDB

Chemical Formula

C₁₃H₁₅NO₉

Average Molecular Weight

329.261

Monoisotopic Molecular Weight

329.074681067

IUPAC Name

(2S,4S,6S)-6-[2-(carboxyamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,4S,6S)-6-[2-(carboxyamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=CC=CC=C2NC(O)=O)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O

InChI Identifier

InChI=1S/C13H15NO9/c15-7-8(16)10(11(18)19)23-12(9(7)17)22-6-4-2-1-3-5(6)14-13(20)21/h1-4,7-10,12,14-17H,(H,18,19)(H,20,21)/t7-,8?,9?,10-,12+/m0/s1

InChI Key

PRQFWBNVZNICDN-JUSQZNFGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

O-glucuronide
1-o-glucuronide
M-hydroxybenzoic acid ester
P-methoxybenzoic acid or derivatives
Methoxyphenol
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Benzoyl
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Source

Exogenous

Food

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240542)

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	-0.53	ALOGPS
logP	-0.57	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.39	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	165.78 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	71.77 m³·mol⁻¹	ChemAxon
Polarizability	29.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	167.645	30932474
DeepCCS	[M-H]-	164.977	30932474
DeepCCS	[M-2H]-	199.045	30932474
DeepCCS	[M+Na]+	175.113	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(2-Hydroxyphenyl)acetamide glucuronide	[H][C@@]1(OC2=CC=CC=C2NC(O)=O)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O	4235.5	Standard polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide	[H][C@@]1(OC2=CC=CC=C2NC(O)=O)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O	2695.1	Standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide	[H][C@@]1(OC2=CC=CC=C2NC(O)=O)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O	3051.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(2-Hydroxyphenyl)acetamide glucuronide,1TMS,isomer #1	C[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O	2947.5	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2NC(=O)O)C(O)[C@@H](O)C1O	2941.9	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2NC(=O)O)C(O)[C@H]1O	2964.5	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1C(O)[C@H](OC2=CC=CC=C2NC(=O)O)O[C@H](C(=O)O)C1O	2964.5	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,1TMS,isomer #5	C[Si](C)(C)OC1[C@H](OC2=CC=CC=C2NC(=O)O)O[C@H](C(=O)O)C(O)[C@@H]1O	2950.1	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,1TMS,isomer #6	C[Si](C)(C)N(C(=O)O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O	2897.6	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C1O	2910.5	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TMS,isomer #10	C[Si](C)(C)OC1[C@H](OC2=CC=CC=C2NC(=O)O)O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@@H]1O	2943.8	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TMS,isomer #11	C[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2NC(=O)O)C(O)[C@H]1O[Si](C)(C)C	2950.7	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TMS,isomer #12	C[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C)C(O)[C@H]1O	2844.6	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TMS,isomer #13	C[Si](C)(C)OC1[C@H](OC2=CC=CC=C2NC(=O)O)O[C@H](C(=O)O)C(O)[C@@H]1O[Si](C)(C)C	2958.8	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TMS,isomer #14	C[Si](C)(C)O[C@@H]1C(O)[C@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C)O[C@H](C(=O)O)C1O	2837.8	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TMS,isomer #15	C[Si](C)(C)OC1[C@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C)O[C@H](C(=O)O)C(O)[C@@H]1O	2830.1	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C1O	2934.7	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C1O	2929.4	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TMS,isomer #4	C[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O[Si](C)(C)C	2938.7	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TMS,isomer #5	C[Si](C)(C)OC(=O)N(C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O)[Si](C)(C)C	2737.9	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2NC(=O)O)C(O[Si](C)(C)C)[C@@H](O)C1O	2916.2	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2NC(=O)O)C(O)[C@@H](O[Si](C)(C)C)C1O	2918.4	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2NC(=O)O)C(O)[C@@H](O)C1O[Si](C)(C)C	2925.9	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C)C(O)[C@@H](O)C1O	2806.4	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C1O	2885.8	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)N(C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O[Si](C)(C)C)[Si](C)(C)C	2704.0	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2NC(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O	2916.7	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2NC(=O)O)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C	2929.7	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C1O	2797.4	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2NC(=O)O)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	2917.7	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C1O	2791.2	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C)C(O)[C@@H](O)C1O[Si](C)(C)C	2802.0	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,isomer #17	C[Si](C)(C)OC1[C@H](OC2=CC=CC=C2NC(=O)O)O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2951.2	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,isomer #18	C[Si](C)(C)OC1[C@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C)O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@@H]1O	2840.7	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,isomer #19	C[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C)C(O)[C@H]1O[Si](C)(C)C	2845.1	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C1O	2870.2	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,isomer #20	C[Si](C)(C)OC1[C@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C)O[C@H](C(=O)O)C(O)[C@@H]1O[Si](C)(C)C	2837.8	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C1O[Si](C)(C)C	2888.9	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)[C@@H](O)C1O	2673.9	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	2908.3	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	2936.9	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)N(C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C1O)[Si](C)(C)C	2716.1	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	2921.2	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)N(C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C1O)[Si](C)(C)C	2698.8	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	2881.2	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TMS,isomer #10	C[Si](C)(C)OC(=O)N(C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2723.9	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2NC(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	2938.5	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O	2829.4	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C	2845.1	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	2833.1	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TMS,isomer #15	C[Si](C)(C)OC1[C@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C)O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2876.7	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	2893.0	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)[C@@H](O)C1O[Si](C)(C)C	2723.9	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	2876.5	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C1O	2719.5	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C1O	2724.8	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	2908.8	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)N(C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O)[Si](C)(C)C	2749.8	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TMS,isomer #9	C[Si](C)(C)OC(=O)N(C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C)[Si](C)(C)C	2745.7	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	2887.3	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	2775.3	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C	2787.0	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O	2771.9	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)N(C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2769.2	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	2882.0	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	2808.0	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	2715.3	Standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3008.9	Standard polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O	3219.4	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2NC(=O)O)C(O)[C@@H](O)C1O	3240.1	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2NC(=O)O)C(O)[C@H]1O	3252.9	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1C(O)[C@H](OC2=CC=CC=C2NC(=O)O)O[C@H](C(=O)O)C1O	3233.8	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=CC=C2NC(=O)O)O[C@H](C(=O)O)C(O)[C@@H]1O	3254.3	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O	3142.5	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C1O	3398.5	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=CC=C2NC(=O)O)O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O	3443.8	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2NC(=O)O)C(O)[C@H]1O[Si](C)(C)C(C)(C)C	3415.7	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)C(O)[C@H]1O	3309.2	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=CC=C2NC(=O)O)O[C@H](C(=O)O)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C	3423.0	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1C(O)[C@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)C1O	3278.2	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)C(O)[C@@H]1O	3303.0	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	3419.3	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	3406.0	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	3428.0	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)N(C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O)[Si](C)(C)C(C)(C)C	3227.8	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2NC(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O	3434.7	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2NC(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O	3409.3	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2NC(=O)O)C(O)[C@@H](O)C1O[Si](C)(C)C(C)(C)C	3439.5	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)C1O	3281.4	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	3578.8	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)N(C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3402.0	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2NC(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1O	3577.8	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2NC(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O[Si](C)(C)C(C)(C)C	3637.9	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O	3461.6	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2NC(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3579.2	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O	3443.7	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)C1O[Si](C)(C)C(C)(C)C	3466.3	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=CC=C2NC(=O)O)O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3582.4	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O	3486.6	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)C(O)[C@H]1O[Si](C)(C)C(C)(C)C	3459.6	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	3544.7	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C	3458.2	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	3578.9	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)C1O	3386.7	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O	3545.3	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C	3595.7	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)N(C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O)[Si](C)(C)C(C)(C)C	3404.0	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3559.0	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)N(C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3394.3	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O	3697.8	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)N(C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3591.2	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2NC(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3744.2	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1O	3622.0	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O[Si](C)(C)C(C)(C)C	3654.6	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3625.0	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3647.9	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C	3742.9	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)C1O[Si](C)(C)C(C)(C)C	3580.0	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3698.5	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O	3575.5	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O	3579.2	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3734.9	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)N(C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3591.2	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)N(C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3602.2	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)NC1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3865.3	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3764.3	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O[Si](C)(C)C(C)(C)C	3803.9	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1O	3762.3	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)N(C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3789.6	Semi standard non polar	33892256
N-(2-Hydroxyphenyl)acetamide glucuronide,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3801.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Hydroxyphenyl)acetamide glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Hydroxyphenyl)acetamide glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Hydroxyphenyl)acetamide glucuronide GC-MS (TMS_3_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Hydroxyphenyl)acetamide glucuronide GC-MS (TBDMS_3_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Hydroxyphenyl)acetamide glucuronide GC-MS (TBDMS_3_20) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Hydroxyphenyl)acetamide glucuronide GC-MS (TBDMS_4_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Hydroxyphenyl)acetamide glucuronide GC-MS (TBDMS_4_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Hydroxyphenyl)acetamide glucuronide GC-MS (TBDMS_4_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Hydroxyphenyl)acetamide glucuronide GC-MS (TBDMS_5_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Hydroxyphenyl)acetamide glucuronide GC-MS (TBDMS_5_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Hydroxyphenyl)acetamide glucuronide GC-MS (TBDMS_5_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Hydroxyphenyl)acetamide glucuronide GC-MS ("N-(2-Hydroxyphenyl)acetamide glucuronide,3TMS,#19" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Hydroxyphenyl)acetamide glucuronide 10V, Positive-QTOF	splash10-01p9-0903000000-9af1d306d26a3860dc95	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Hydroxyphenyl)acetamide glucuronide 20V, Positive-QTOF	splash10-07br-0951000000-2fddf41816bb14f07305	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Hydroxyphenyl)acetamide glucuronide 40V, Positive-QTOF	splash10-0bti-2910000000-15841f83abead4a09eda	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Hydroxyphenyl)acetamide glucuronide 10V, Negative-QTOF	splash10-03e9-0925000000-8d6fe3108e0a84797459	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Hydroxyphenyl)acetamide glucuronide 20V, Negative-QTOF	splash10-0a4i-1900000000-24f970949bab4af30efe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Hydroxyphenyl)acetamide glucuronide 40V, Negative-QTOF	splash10-0a4l-8910000000-803270e4998eb65f38c4	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB093736

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

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

Not Available

Showing metabocard for N-(2-Hydroxyphenyl)acetamide glucuronide (HMDB0240542)

MOL for HMDB0240542 (N-(2-Hydroxyphenyl)acetamide glucuronide)

3D MOL for HMDB0240542 (N-(2-Hydroxyphenyl)acetamide glucuronide)

3D SDF for HMDB0240542 (N-(2-Hydroxyphenyl)acetamide glucuronide)

3D-SDF for HMDB0240542 (N-(2-Hydroxyphenyl)acetamide glucuronide)

PDB for HMDB0240542 (N-(2-Hydroxyphenyl)acetamide glucuronide)

3D PDB for HMDB0240542 (N-(2-Hydroxyphenyl)acetamide glucuronide)

SMILES for HMDB0240542 (N-(2-Hydroxyphenyl)acetamide glucuronide)

INCHI for HMDB0240542 (N-(2-Hydroxyphenyl)acetamide glucuronide)

Structure for HMDB0240542 (N-(2-Hydroxyphenyl)acetamide glucuronide)

3D Structure for HMDB0240542 (N-(2-Hydroxyphenyl)acetamide glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra