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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-10-08 15:35:18 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240458

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Methylcatechol 1-glucuronide

Description

4-Methylcatechol 1-glucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 4-Methylcatechol 1-glucuronide.

Structure

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


  Mrv1652310081917352D          

 26 27  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  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
   -0.0000    4.9500    0.0000 C   0  0  2  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    4.9500    0.0000 C   0  0  1  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
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    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
   -1.4289    4.9500    0.0000 O   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
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    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
    2.1434    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
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  6  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
  8 15  1  1  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 13 20  1  1  0  0  0
 21 11  1  0  0  0  0
 21 13  1  0  0  0  0
  8 22  1  6  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 11 25  1  6  0  0  0
 13 26  1  6  0  0  0
M  END

HMDB0240458
     RDKit          3D
4-Methylcatechol 1-glucuronide
 37 38  0  0  0  0  0  0  0  0999 V2000
    5.8731    0.6937   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    0.2825   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095   -1.0418   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226   -1.4102   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -0.4880   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -0.9586    0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991   -0.3670    0.1975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6531   -0.7511   -0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242    0.0744   -0.8181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7920   -0.5519   -1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -1.6844   -2.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161    0.0378   -1.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    0.4874    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371   -0.2008    0.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    0.2888    1.6809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2477    0.0451    2.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -0.7705    1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399   -1.9918    1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    0.8315   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    1.8435   -0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646    1.2067   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    1.7162   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854    0.5277   -1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    0.0145   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209   -1.7723   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -2.4682   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    0.7278    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    0.9909   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488    1.0248   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    1.5583    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585   -1.1131    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    1.2440    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    0.0844    3.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -0.7562    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704   -2.4199    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.8108   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    2.2552   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 19 21  2  0
 21  2  1  0
 17  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  7 27  1  1
  9 28  1  6
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  1
 16 33  1  0
 17 34  1  0
 18 35  1  0
 20 36  1  0
 21 37  1  0
M  END


  Mrv1652310081917352D          

 26 27  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  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
   -0.0000    4.9500    0.0000 C   0  0  2  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    4.9500    0.0000 C   0  0  1  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
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    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
   -1.4289    4.9500    0.0000 O   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
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    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
    2.1434    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
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  6  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
  8 15  1  1  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 13 20  1  1  0  0  0
 21 11  1  0  0  0  0
 21 13  1  0  0  0  0
  8 22  1  6  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 11 25  1  6  0  0  0
 13 26  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0240458

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(OC2=C(O)C=C(C)C=C2)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O8/c1-5-2-3-7(6(14)4-5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)/t8-,9?,10?,11-,13+/m1/s1

> <INCHI_KEY>
PLHZIQGSGAGOQO-PXSDQIBWSA-N

> <FORMULA>
C13H16O8

> <MOLECULAR_WEIGHT>
300.263

> <EXACT_MASS>
300.084517475

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.265636997798232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4R,6R)-3,4,5-trihydroxy-6-(2-hydroxy-4-methylphenoxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.06825699333333302

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.919261275936368

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.104705178105411

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279752750066

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
67.07280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,6R)-3,4,5-trihydroxy-6-(2-hydroxy-4-methylphenoxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240458
     RDKit          3D
4-Methylcatechol 1-glucuronide
 37 38  0  0  0  0  0  0  0  0999 V2000
    5.8731    0.6937   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    0.2825   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095   -1.0418   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226   -1.4102   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -0.4880   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -0.9586    0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991   -0.3670    0.1975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6531   -0.7511   -0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242    0.0744   -0.8181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7920   -0.5519   -1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -1.6844   -2.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161    0.0378   -1.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    0.4874    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371   -0.2008    0.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    0.2888    1.6809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2477    0.0451    2.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -0.7705    1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399   -1.9918    1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    0.8315   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    1.8435   -0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646    1.2067   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    1.7162   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854    0.5277   -1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    0.0145   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209   -1.7723   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -2.4682   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    0.7278    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    0.9909   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488    1.0248   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    1.5583    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585   -1.1131    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    1.2440    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    0.0844    3.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -0.7562    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704   -2.4199    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.8108   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    2.2552   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 19 21  2  0
 21  2  1  0
 17  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  7 27  1  1
  9 28  1  6
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  1
 16 33  1  0
 17 34  1  0
 18 35  1  0
 20 36  1  0
 21 37  1  0
M  END

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  10.780   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      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334   6.930   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       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0      -0.000  12.320   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.334  10.010   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       4.001  10.010   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.667   7.700   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    3    5                                                       
CONECT    3    2    7                                                       
CONECT    4    5    6                                                       
CONECT    5    1    2    4                                                  
CONECT    6    4    7   14                                                  
CONECT    7    3    6   20                                                  
CONECT    8    9   10   15   22                                             
CONECT    9    8   11   16   23                                             
CONECT   10    8   13   17   24                                             
CONECT   11    9   12   21   25                                             
CONECT   12   11   18   19                                                  
CONECT   13   10   20   21   26                                             
CONECT   14    6                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   12                                                            
CONECT   19   12                                                            
CONECT   20    7   13                                                       
CONECT   21   11   13                                                       
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   13                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0240458
HETATM    1  C1  UNL     1       5.873   0.694  -0.856  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.470   0.282  -0.625  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.110  -1.042  -0.522  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.823  -1.410  -0.310  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.759  -0.488  -0.178  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.497  -0.959   0.033  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.699  -0.367   0.197  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.653  -0.751  -0.760  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.724   0.074  -0.818  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.792  -0.552  -1.632  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.579  -1.684  -2.126  1.00  0.00           O  
HETATM   12  O4  UNL     1      -5.016   0.038  -1.882  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.321   0.487   0.484  1.00  0.00           C  
HETATM   14  O5  UNL     1      -4.537  -0.201   0.708  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.471   0.289   1.681  1.00  0.00           C  
HETATM   16  O6  UNL     1      -3.248   0.045   2.829  1.00  0.00           O  
HETATM   17  C11 UNL     1      -1.403  -0.770   1.518  1.00  0.00           C  
HETATM   18  O7  UNL     1      -2.040  -1.992   1.378  1.00  0.00           O  
HETATM   19  C12 UNL     1       2.132   0.832  -0.283  1.00  0.00           C  
HETATM   20  O8  UNL     1       1.195   1.844  -0.173  1.00  0.00           O  
HETATM   21  C13 UNL     1       3.465   1.207  -0.502  1.00  0.00           C  
HETATM   22  H1  UNL     1       6.083   1.716  -0.509  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.185   0.528  -1.925  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.528   0.015  -0.238  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.921  -1.772  -0.622  1.00  0.00           H  
HETATM   26  H5  UNL     1       2.590  -2.468  -0.237  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.672   0.728   0.155  1.00  0.00           H  
HETATM   28  H7  UNL     1      -2.408   0.991  -1.400  1.00  0.00           H  
HETATM   29  H8  UNL     1      -5.049   1.025  -2.124  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.606   1.558   0.420  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.359  -1.113   1.052  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.916   1.244   1.910  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.667   0.084   3.636  1.00  0.00           H  
HETATM   34  H13 UNL     1      -0.717  -0.756   2.357  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.870  -2.420   0.503  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.386   2.811  -0.237  1.00  0.00           H  
HETATM   37  H16 UNL     1       3.732   2.255  -0.580  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3   21
CONECT    3    4   25
CONECT    4    5    5   26
CONECT    5    6   19
CONECT    6    7
CONECT    7    8   17   27
CONECT    8    9
CONECT    9   10   13   28
CONECT   10   11   11   12
CONECT   12   29
CONECT   13   14   15   30
CONECT   14   31
CONECT   15   16   17   32
CONECT   16   33
CONECT   17   18   34
CONECT   18   35
CONECT   19   20   21   21
CONECT   20   36
CONECT   21   37
END

HMDB0240458
     RDKit          3D
4-Methylcatechol 1-glucuronide
 37 38  0  0  0  0  0  0  0  0999 V2000
    5.8731    0.6937   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    0.2825   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095   -1.0418   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226   -1.4102   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -0.4880   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -0.9586    0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991   -0.3670    0.1975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6531   -0.7511   -0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242    0.0744   -0.8181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7920   -0.5519   -1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -1.6844   -2.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161    0.0378   -1.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    0.4874    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371   -0.2008    0.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    0.2888    1.6809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2477    0.0451    2.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -0.7705    1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399   -1.9918    1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    0.8315   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    1.8435   -0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646    1.2067   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    1.7162   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854    0.5277   -1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    0.0145   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209   -1.7723   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -2.4682   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    0.7278    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    0.9909   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488    1.0248   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    1.5583    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585   -1.1131    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    1.2440    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    0.0844    3.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -0.7562    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704   -2.4199    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.8108   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    2.2552   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 19 21  2  0
 21  2  1  0
 17  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  7 27  1  1
  9 28  1  6
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  1
 16 33  1  0
 17 34  1  0
 18 35  1  0
 20 36  1  0
 21 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2R,4R,6R)-3,4,5-Trihydroxy-6-(2-hydroxy-4-methylphenoxy)oxane-2-carboxylate	HMDB

Chemical Formula

C₁₃H₁₆O₈

Average Molecular Weight

300.263

Monoisotopic Molecular Weight

300.084517475

IUPAC Name

(2R,4R,6R)-3,4,5-trihydroxy-6-(2-hydroxy-4-methylphenoxy)oxane-2-carboxylic acid

Traditional Name

(2R,4R,6R)-3,4,5-trihydroxy-6-(2-hydroxy-4-methylphenoxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@]1(OC2=C(O)C=C(C)C=C2)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O

InChI Identifier

InChI=1S/C13H16O8/c1-5-2-3-7(6(14)4-5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)/t8-,9?,10?,11-,13+/m1/s1

InChI Key

PLHZIQGSGAGOQO-PXSDQIBWSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Phenoxy compound
Phenol ether
M-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Beta-hydroxy acid
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
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

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	-0.39	ALOGPS
logP	-0.068	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	67.07 m³·mol⁻¹	ChemAxon
Polarizability	28.27 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]+	167.499	30932474
DeepCCS	[M-H]-	164.514	30932474
DeepCCS	[M-2H]-	198.901	30932474
DeepCCS	[M+Na]+	174.988	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methylcatechol 1-glucuronide	[H][C@]1(OC2=C(O)C=C(C)C=C2)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O	4466.0	Standard polar	33892256
4-Methylcatechol 1-glucuronide	[H][C@]1(OC2=C(O)C=C(C)C=C2)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O	2610.9	Standard non polar	33892256
4-Methylcatechol 1-glucuronide	[H][C@]1(OC2=C(O)C=C(C)C=C2)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O	2556.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Methylcatechol 1-glucuronide,1TMS,isomer #1	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O)C(O[Si](C)(C)C)=C1	2573.5	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,1TMS,isomer #2	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O)C2O)C(O)=C1	2501.5	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,1TMS,isomer #3	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O)C2O)C(O)=C1	2534.6	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,1TMS,isomer #4	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C)C2O)C(O)=C1	2538.8	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,1TMS,isomer #5	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O[Si](C)(C)C)C(O)=C1	2556.8	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,2TMS,isomer #1	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O)C2O)C(O[Si](C)(C)C)=C1	2492.4	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,2TMS,isomer #10	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	2544.6	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,2TMS,isomer #2	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O)C2O)C(O[Si](C)(C)C)=C1	2532.9	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,2TMS,isomer #3	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	2541.8	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,2TMS,isomer #4	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2536.6	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,2TMS,isomer #5	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C2O)C(O)=C1	2482.6	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,2TMS,isomer #6	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C2O)C(O)=C1	2491.6	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,2TMS,isomer #7	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O)C2O[Si](C)(C)C)C(O)=C1	2482.7	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,2TMS,isomer #8	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O)C(O)=C1	2535.9	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,2TMS,isomer #9	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O)C2O[Si](C)(C)C)C(O)=C1	2537.8	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,3TMS,isomer #1	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C2O)C(O[Si](C)(C)C)=C1	2475.8	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,3TMS,isomer #10	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	2553.2	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,3TMS,isomer #2	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	2477.6	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,3TMS,isomer #3	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2479.1	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,3TMS,isomer #4	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	2546.1	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,3TMS,isomer #5	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2551.0	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,3TMS,isomer #6	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2545.7	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,3TMS,isomer #7	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O)C(O)=C1	2512.5	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,3TMS,isomer #8	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C2O[Si](C)(C)C)C(O)=C1	2516.1	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,3TMS,isomer #9	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	2509.1	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,4TMS,isomer #1	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	2538.2	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,4TMS,isomer #2	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2532.3	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,4TMS,isomer #3	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2529.6	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,4TMS,isomer #4	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2549.7	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,4TMS,isomer #5	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	2556.2	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,5TMS,isomer #1	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2579.2	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,1TBDMS,isomer #1	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	2843.9	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,1TBDMS,isomer #2	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)C2O)C(O)=C1	2782.7	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,1TBDMS,isomer #3	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O)C(O)=C1	2811.4	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,1TBDMS,isomer #4	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	2825.4	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,1TBDMS,isomer #5	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	2840.6	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,2TBDMS,isomer #1	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3012.4	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,2TBDMS,isomer #10	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3053.0	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,2TBDMS,isomer #2	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3047.4	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,2TBDMS,isomer #3	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3046.9	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,2TBDMS,isomer #4	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3055.4	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,2TBDMS,isomer #5	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O)C(O)=C1	3030.1	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,2TBDMS,isomer #6	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	3029.4	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,2TBDMS,isomer #7	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3024.0	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,2TBDMS,isomer #8	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	3046.9	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,2TBDMS,isomer #9	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3067.4	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,3TBDMS,isomer #1	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3237.3	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,3TBDMS,isomer #10	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3241.4	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,3TBDMS,isomer #2	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3238.4	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,3TBDMS,isomer #3	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3229.1	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,3TBDMS,isomer #4	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3238.4	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,3TBDMS,isomer #5	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3252.2	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,3TBDMS,isomer #6	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3241.6	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,3TBDMS,isomer #7	CC1=CC=C(O[C@H]2O[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)C2O)C(O)=C1	3244.2	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,3TBDMS,isomer #8	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3273.8	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,3TBDMS,isomer #9	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3235.2	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,4TBDMS,isomer #1	CC1=CC=C(O[C@H]2O[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)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3428.7	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,4TBDMS,isomer #2	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3445.3	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,4TBDMS,isomer #3	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3417.9	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,4TBDMS,isomer #4	CC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3419.8	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,4TBDMS,isomer #5	CC1=CC=C(O[C@H]2O[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)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3442.6	Semi standard non polar	33892256
4-Methylcatechol 1-glucuronide,5TBDMS,isomer #1	CC1=CC=C(O[C@H]2O[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)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3624.2	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 - 4-Methylcatechol 1-glucuronide GC-MS (TBDMS_4_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methylcatechol 1-glucuronide GC-MS (TBDMS_5_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methylcatechol 1-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methylcatechol 1-glucuronide GC-MS ("4-Methylcatechol 1-glucuronide,4TBDMS,#3" 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 - 4-Methylcatechol 1-glucuronide 10V, Negative-QTOF	splash10-00dj-0970000000-dbf4869fb73a34376c25	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylcatechol 1-glucuronide 20V, Negative-QTOF	splash10-00di-3910000000-4351ade8b33ce0bd0a59	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylcatechol 1-glucuronide 40V, Negative-QTOF	splash10-00xr-9600000000-db4d431281e83f51bed0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylcatechol 1-glucuronide 10V, Positive-QTOF	splash10-0udi-0639000000-c89d553ab564f1a86292	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylcatechol 1-glucuronide 20V, Positive-QTOF	splash10-0pe9-1942000000-250eefd9961da0c01d74	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylcatechol 1-glucuronide 40V, Positive-QTOF	splash10-004l-8900000000-ecb6ee32618adcd569f2	2021-09-25	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

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093640

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 4-Methylcatechol 1-glucuronide (HMDB0240458)

MOL for HMDB0240458 (4-Methylcatechol 1-glucuronide)

3D MOL for HMDB0240458 (4-Methylcatechol 1-glucuronide)

3D SDF for HMDB0240458 (4-Methylcatechol 1-glucuronide)

3D-SDF for HMDB0240458 (4-Methylcatechol 1-glucuronide)

PDB for HMDB0240458 (4-Methylcatechol 1-glucuronide)

3D PDB for HMDB0240458 (4-Methylcatechol 1-glucuronide)

SMILES for HMDB0240458 (4-Methylcatechol 1-glucuronide)

INCHI for HMDB0240458 (4-Methylcatechol 1-glucuronide)

Structure for HMDB0240458 (4-Methylcatechol 1-glucuronide)

3D Structure for HMDB0240458 (4-Methylcatechol 1-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra