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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-07 18:56:55 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240440

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Hydroxyphenylacetic acid glucuronide

Description

2-Hydroxyphenylacetic acid glucuronide belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on 2-Hydroxyphenylacetic acid glucuronide.

Structure

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


  Mrv1652310071920562D          

 28 29  0  0  1  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    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
   -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
   -2.1434    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
   -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
   -2.1434    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
   -2.8579    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
   -0.0000    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
   -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
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  6  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  1  0  0  0
 17 11  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 13  1  0  0  0  0
 17 22  1  6  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
  9 24  1  1  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 15 27  1  1  0  0  0
 17 28  1  1  0  0  0
M  END

HMDB0240440
     RDKit          3D
2-Hydroxyphenylacetic acid glucuronide
 45 46  0  0  0  0  0  0  0  0999 V2000
   -1.2239   -2.0261   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279   -0.9691    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -0.0087    0.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1023   -0.6558    0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -1.1384    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -1.8373    1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700   -2.3554    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146   -2.2067   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -1.5302   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -0.9840   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508   -0.2823   -2.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    1.1701   -2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688    1.7105   -1.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    2.0492   -3.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    0.9802    1.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    1.8828    0.6354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6916    2.6575    1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    3.5485    1.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    2.4234    3.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    1.2570   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268    1.9668   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190   -0.2069    0.1355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2881   -0.3978    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073   -2.9950   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -2.2964   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -1.7229   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -1.4650    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    0.4482   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -1.9413    2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657   -2.8991    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030   -2.6325   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -1.4422   -2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027   -0.6017   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -0.5759   -3.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    2.1774   -3.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    2.6294   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    2.5232    3.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    1.3072   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760    3.0289   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565    1.4870   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736    1.9281    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -0.6034   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    0.2713    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697   -0.2280    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -1.4446    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  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  2  0
 12 14  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  2  1  0
 10  5  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  6
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 14 35  1  0
 16 36  1  6
 19 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  6
 23 43  1  0
 23 44  1  0
 23 45  1  0
M  END


  Mrv1652310071920562D          

 28 29  0  0  1  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    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
   -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
   -2.1434    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
   -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
   -2.1434    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
   -2.8579    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
   -0.0000    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
   -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
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  6  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  1  0  0  0
 17 11  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 13  1  0  0  0  0
 17 22  1  6  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
  9 24  1  1  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 15 27  1  1  0  0  0
 17 28  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240440

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2=CC=CC=C2CC(O)=O)O[C@]([H])(C(O)=O)C([H])(C)[C@]([H])(C)C1([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O6/c1-9-10(2)15(16(20)21)23-17(11(9)3)22-13-7-5-4-6-12(13)8-14(18)19/h4-7,9-11,15,17H,8H2,1-3H3,(H,18,19)(H,20,21)/t9-,10?,11?,15-,17+/m0/s1

> <INCHI_KEY>
MLBYCKGONSBJSK-IYJSFKGYSA-N

> <FORMULA>
C17H22O6

> <MOLECULAR_WEIGHT>
322.357

> <EXACT_MASS>
322.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.2335490187201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.175145145333333

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.2425943328971965

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.483833644983701

> <JCHEM_PKA_STRONGEST_BASIC>
-4.314525118313154

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
81.12879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240440
     RDKit          3D
2-Hydroxyphenylacetic acid glucuronide
 45 46  0  0  0  0  0  0  0  0999 V2000
   -1.2239   -2.0261   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279   -0.9691    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -0.0087    0.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1023   -0.6558    0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -1.1384    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -1.8373    1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700   -2.3554    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146   -2.2067   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -1.5302   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -0.9840   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508   -0.2823   -2.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    1.1701   -2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688    1.7105   -1.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    2.0492   -3.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    0.9802    1.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    1.8828    0.6354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6916    2.6575    1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    3.5485    1.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    2.4234    3.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    1.2570   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268    1.9668   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190   -0.2069    0.1355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2881   -0.3978    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073   -2.9950   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -2.2964   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -1.7229   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -1.4650    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    0.4482   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -1.9413    2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657   -2.8991    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030   -2.6325   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -1.4422   -2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027   -0.6017   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -0.5759   -3.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    2.1774   -3.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    2.6294   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    2.5232    3.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    1.3072   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760    3.0289   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565    1.4870   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736    1.9281    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -0.6034   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    0.2713    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697   -0.2280    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -1.4446    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  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  2  0
 12 14  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  2  1  0
 10  5  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  6
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 14 35  1  0
 16 36  1  6
 19 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  6
 23 43  1  0
 23 44  1  0
 23 45  1  0
M  END

HEADER    PROTEIN                                 07-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-OCT-19         0                                  
HETATM    1  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   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      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.000  13.860   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667  13.860   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    9                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   12                                                       
CONECT    7    5   13                                                       
CONECT    8   12   14                                                       
CONECT    9    1   10   11   24                                             
CONECT   10    2    9   15   25                                             
CONECT   11    3    9   17   26                                             
CONECT   12    6    8   13                                                  
CONECT   13    7   12   22                                                  
CONECT   14    8   18   19                                                  
CONECT   15   10   16   23   27                                             
CONECT   16   15   20   21                                                  
CONECT   17   11   22   23   28                                             
CONECT   18   14                                                            
CONECT   19   14                                                            
CONECT   20   16                                                            
CONECT   21   16                                                            
CONECT   22   13   17                                                       
CONECT   23   15   17                                                       
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   15                                                            
CONECT   28   17                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0240440
HETATM    1  C1  UNL     1      -1.224  -2.026  -0.853  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.228  -0.969   0.205  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.017  -0.009   0.060  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.102  -0.656   0.353  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.298  -1.138   0.121  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.935  -1.837   1.182  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.170  -2.355   0.998  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.815  -2.207  -0.217  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.197  -1.530  -1.243  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.928  -0.984  -1.092  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.351  -0.282  -2.272  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.400   1.170  -2.050  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.869   1.710  -1.003  1.00  0.00           O  
HETATM   14  O3  UNL     1       1.917   2.049  -3.015  1.00  0.00           O  
HETATM   15  O4  UNL     1      -0.243   0.980   1.049  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.214   1.883   0.635  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.692   2.657   1.809  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.573   3.548   1.707  1.00  0.00           O  
HETATM   19  O6  UNL     1      -1.175   2.423   3.080  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.303   1.257  -0.165  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.627   1.967  -0.040  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.519  -0.207   0.136  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.288  -0.398   1.429  1.00  0.00           C  
HETATM   24  H1  UNL     1      -0.807  -2.995  -0.457  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.279  -2.296  -1.154  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.730  -1.723  -1.795  1.00  0.00           H  
HETATM   27  H4  UNL     1      -1.100  -1.465   1.201  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.128   0.448  -0.948  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.403  -1.941   2.134  1.00  0.00           H  
HETATM   30  H7  UNL     1       4.666  -2.899   1.823  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.803  -2.632  -0.333  1.00  0.00           H  
HETATM   32  H9  UNL     1       4.750  -1.442  -2.180  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.303  -0.602  -2.394  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.912  -0.576  -3.202  1.00  0.00           H  
HETATM   35  H12 UNL     1       2.395   2.177  -3.893  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.688   2.629  -0.024  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.749   2.523   3.889  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.031   1.307  -1.259  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.576   3.029  -0.358  1.00  0.00           H  
HETATM   40  H17 UNL     1      -4.356   1.487  -0.744  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.074   1.928   0.952  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.193  -0.603  -0.677  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.866   0.271   2.202  1.00  0.00           H  
HETATM   44  H21 UNL     1      -4.370  -0.228   1.308  1.00  0.00           H  
HETATM   45  H22 UNL     1      -3.167  -1.445   1.781  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   22   27
CONECT    3    4   15   28
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9   31
CONECT    9   10   10   32
CONECT   10   11
CONECT   11   12   33   34
CONECT   12   13   13   14
CONECT   14   35
CONECT   15   16
CONECT   16   17   20   36
CONECT   17   18   18   19
CONECT   19   37
CONECT   20   21   22   38
CONECT   21   39   40   41
CONECT   22   23   42
CONECT   23   43   44   45
END

HMDB0240440
     RDKit          3D
2-Hydroxyphenylacetic acid glucuronide
 45 46  0  0  0  0  0  0  0  0999 V2000
   -1.2239   -2.0261   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279   -0.9691    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -0.0087    0.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1023   -0.6558    0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -1.1384    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -1.8373    1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700   -2.3554    0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146   -2.2067   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -1.5302   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -0.9840   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508   -0.2823   -2.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    1.1701   -2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688    1.7105   -1.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    2.0492   -3.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    0.9802    1.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    1.8828    0.6354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6916    2.6575    1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    3.5485    1.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    2.4234    3.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    1.2570   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268    1.9668   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190   -0.2069    0.1355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2881   -0.3978    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073   -2.9950   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -2.2964   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -1.7229   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -1.4650    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    0.4482   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -1.9413    2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657   -2.8991    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030   -2.6325   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -1.4422   -2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027   -0.6017   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -0.5759   -3.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    2.1774   -3.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    2.6294   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    2.5232    3.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    1.3072   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760    3.0289   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565    1.4870   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736    1.9281    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -0.6034   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    0.2713    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697   -0.2280    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -1.4446    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  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  2  0
 12 14  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  2  1  0
 10  5  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  6
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 14 35  1  0
 16 36  1  6
 19 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  6
 23 43  1  0
 23 44  1  0
 23 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxyphenylacetate glucuronide	Generator
(2S,4S,6S)-6-[2-(Carboxymethyl)phenoxy]-3,4,5-trimethyloxane-2-carboxylate	HMDB

Chemical Formula

C₁₇H₂₂O₆

Average Molecular Weight

322.357

Monoisotopic Molecular Weight

322.141638428

IUPAC Name

(2S,4S,6S)-6-[2-(carboxymethyl)phenoxy]-3,4,5-trimethyloxane-2-carboxylic acid

Traditional Name

(2S,4S,6S)-6-[2-(carboxymethyl)phenoxy]-3,4,5-trimethyloxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=CC=CC=C2CC(O)=O)O[C@]([H])(C(O)=O)C([H])(C)[C@]([H])(C)C1([H])C

InChI Identifier

InChI=1S/C17H22O6/c1-9-10(2)15(16(20)21)23-17(11(9)3)22-13-7-5-4-6-12(13)8-14(18)19/h4-7,9-11,15,17H,8H2,1-3H3,(H,18,19)(H,20,21)/t9-,10?,11?,15-,17+/m0/s1

InChI Key

MLBYCKGONSBJSK-IYJSFKGYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Pyran
Oxane
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240440)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240440)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0240440)

Tea

Tea products (HMDB: HMDB0240440)

Fat and oil

Olive oil (HMDB: HMDB0240440)

Fruit

Fruits (HMDB: HMDB0240440)

Vegetable

Vegetables (HMDB: HMDB0240440)

Legumes (HMDB: HMDB0240440)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240440)

Nut

Nuts (HMDB: HMDB0240440)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240440)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.57	ALOGPS
logP	3.18	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	81.13 m³·mol⁻¹	ChemAxon
Polarizability	33.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	176.204	30932474
DeepCCS	[M-H]-	173.712	30932474
DeepCCS	[M-2H]-	207.204	30932474
DeepCCS	[M+Na]+	183.521	30932474

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.	5.99 minutes	32390414
Predicted by Siyang on May 30, 2022	13.0512 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.46 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2164.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	284.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	161.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	109.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	535.0 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	557.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	76.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1034.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	507.0 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	1362.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	304.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	407.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	259.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	227.2 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	70.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxyphenylacetic acid glucuronide	[H][C@@]1(OC2=CC=CC=C2CC(O)=O)O[C@]([H])(C(O)=O)C([H])(C)[C@]([H])(C)C1([H])C	4135.4	Standard polar	33892256
2-Hydroxyphenylacetic acid glucuronide	[H][C@@]1(OC2=CC=CC=C2CC(O)=O)O[C@]([H])(C(O)=O)C([H])(C)[C@]([H])(C)C1([H])C	2393.7	Standard non polar	33892256
2-Hydroxyphenylacetic acid glucuronide	[H][C@@]1(OC2=CC=CC=C2CC(O)=O)O[C@]([H])(C(O)=O)C([H])(C)[C@]([H])(C)C1([H])C	2526.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxyphenylacetic acid glucuronide,1TMS,isomer #1	CC1[C@H](OC2=CC=CC=C2CC(=O)O[Si](C)(C)C)O[C@H](C(=O)O)C(C)[C@@H]1C	2460.2	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid glucuronide,1TMS,isomer #2	CC1[C@H](OC2=CC=CC=C2CC(=O)O)O[C@H](C(=O)O[Si](C)(C)C)C(C)[C@@H]1C	2444.7	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid glucuronide,2TMS,isomer #1	CC1[C@H](OC2=CC=CC=C2CC(=O)O[Si](C)(C)C)O[C@H](C(=O)O[Si](C)(C)C)C(C)[C@@H]1C	2436.1	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid glucuronide,1TBDMS,isomer #1	CC1[C@H](OC2=CC=CC=C2CC(=O)O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)C(C)[C@@H]1C	2699.4	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid glucuronide,1TBDMS,isomer #2	CC1[C@H](OC2=CC=CC=C2CC(=O)O)O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)[C@@H]1C	2699.7	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid glucuronide,2TBDMS,isomer #1	CC1[C@H](OC2=CC=CC=C2CC(=O)O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)[C@@H]1C	2894.4	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 - 2-Hydroxyphenylacetic acid glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 2-Hydroxyphenylacetic acid glucuronide 10V, Negative-QTOF	splash10-0a6r-0962000000-ec96271024ee99905be9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid glucuronide 20V, Negative-QTOF	splash10-0a4i-0920000000-caadb50f32a0527bd4d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid glucuronide 40V, Negative-QTOF	splash10-052f-6910000000-e72e801835443eb8b406	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid glucuronide 10V, Positive-QTOF	splash10-0ab9-0977000000-09a490dbf6ff1e2dd1a4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid glucuronide 20V, Positive-QTOF	splash10-004i-4941000000-e3a79b60741e9a849813	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid glucuronide 40V, Positive-QTOF	splash10-0a4i-6900000000-0887776ac738efc71da0	2021-09-23	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

FDB093597

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

156960861

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 2-Hydroxyphenylacetic acid glucuronide (HMDB0240440)

MOL for HMDB0240440 (2-Hydroxyphenylacetic acid glucuronide)

3D MOL for HMDB0240440 (2-Hydroxyphenylacetic acid glucuronide)

3D SDF for HMDB0240440 (2-Hydroxyphenylacetic acid glucuronide)

3D-SDF for HMDB0240440 (2-Hydroxyphenylacetic acid glucuronide)

PDB for HMDB0240440 (2-Hydroxyphenylacetic acid glucuronide)

3D PDB for HMDB0240440 (2-Hydroxyphenylacetic acid glucuronide)

SMILES for HMDB0240440 (2-Hydroxyphenylacetic acid glucuronide)

INCHI for HMDB0240440 (2-Hydroxyphenylacetic acid glucuronide)

Structure for HMDB0240440 (2-Hydroxyphenylacetic acid glucuronide)

3D Structure for HMDB0240440 (2-Hydroxyphenylacetic acid glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra