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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:38:33 UTC

Update Date

2022-03-07 02:57:10 UTC

HMDB ID

HMDB0041723

Secondary Accession Numbers

HMDB41723

Metabolite Identification

Common Name

Dihydroferulic acid 4-O-glucuronide

Description

Dihydroferulic acid 4-O-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 Dihydroferulic acid 4-O-glucuronide.

Structure

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


  Mrv1652309121709232D          

 26 27  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  6  0  0  0
 17 25  1  1  0  0  0
 16 26  1  6  0  0  0
M  END

HMDB0041723
     RDKit          3D
Dihydroferulic acid 4-O-glucuronide
 46 47  0  0  0  0  0  0  0  0999 V2000
   -1.5511   -2.8742    1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -1.9446    1.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -1.1160    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.1604    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -0.3424   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330   -0.4822   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4736    0.3810   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4359    0.1742    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    0.2583    1.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5897   -0.1292    1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839    0.5542   -1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    0.6540   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -0.1760   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866   -0.1798    0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.6477   -0.3703 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6405   -0.0857   -1.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584   -0.2638   -1.0858 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3733   -1.3315   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -1.5076    0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -2.1631    0.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053    1.0739   -0.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0746    1.9811   -1.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    1.4668    0.5730 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8403    0.6613    1.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584    1.3354    0.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1343    2.5911    1.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -3.4413    2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -3.5861    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323   -2.3474    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -1.9093    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8295   -1.5516   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175   -0.3185   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3652    1.4639   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5077    0.1174   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2863    0.5698    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    1.2194   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080    1.3884   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    1.4561   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -0.5651   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -1.8656    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    1.0476   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    2.9140   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    2.5098    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150    0.8894    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    0.7205    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115    3.2660    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13  3  1  0
 25 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  6
 17 39  1  6
 20 40  1  0
 21 41  1  1
 22 42  1  0
 23 43  1  1
 24 44  1  0
 25 45  1  1
 26 46  1  0
M  END


  Mrv1652309121709232D          

 26 27  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  6  0  0  0
 17 25  1  1  0  0  0
 16 26  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0041723

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(CCC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1

> <INCHI_KEY>
KYERCTIKYSSKPA-JHZZJYKESA-N

> <FORMULA>
C16H20O10

> <MOLECULAR_WEIGHT>
372.324

> <EXACT_MASS>
372.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.03058390397405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.35346737233333336

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.835253936211924

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0453502553688554

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279760573373

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
82.4225

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041723
     RDKit          3D
Dihydroferulic acid 4-O-glucuronide
 46 47  0  0  0  0  0  0  0  0999 V2000
   -1.5511   -2.8742    1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -1.9446    1.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -1.1160    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.1604    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -0.3424   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330   -0.4822   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4736    0.3810   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4359    0.1742    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    0.2583    1.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5897   -0.1292    1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839    0.5542   -1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    0.6540   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -0.1760   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866   -0.1798    0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.6477   -0.3703 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6405   -0.0857   -1.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584   -0.2638   -1.0858 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3733   -1.3315   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -1.5076    0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -2.1631    0.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053    1.0739   -0.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0746    1.9811   -1.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    1.4668    0.5730 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8403    0.6613    1.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584    1.3354    0.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1343    2.5911    1.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -3.4413    2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -3.5861    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323   -2.3474    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -1.9093    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8295   -1.5516   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175   -0.3185   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3652    1.4639   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5077    0.1174   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2863    0.5698    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    1.2194   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080    1.3884   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    1.4561   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -0.5651   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -1.8656    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    1.0476   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    2.9140   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    2.5098    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150    0.8894    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    0.7205    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115    3.2660    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13  3  1  0
 25 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  6
 17 39  1  6
 20 40  1  0
 21 41  1  1
 22 42  1  0
 23 43  1  1
 24 44  1  0
 25 45  1  1
 26 46  1  0
M  END

HEADER    PROTEIN                                 12-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-17         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    4   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18                                                            
CONECT   25   17                                                            
CONECT   26   16                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0041723
HETATM    1  C1  UNL     1      -1.551  -2.874   1.961  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.679  -1.945   1.333  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.234  -1.116   0.363  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.556  -1.160   0.005  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.119  -0.342  -0.957  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.533  -0.482  -1.270  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.474   0.381  -0.516  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.436   0.174   0.949  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.363   0.258   1.623  1.00  0.00           O  
HETATM   10  O3  UNL     1      -6.590  -0.129   1.678  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.284   0.554  -1.569  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.946   0.654  -1.261  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.417  -0.176  -0.299  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.887  -0.180   0.096  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.908   0.648  -0.370  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.641  -0.086  -1.271  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.958  -0.264  -1.086  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.373  -1.331  -0.155  1.00  0.00           C  
HETATM   19  O6  UNL     1       5.618  -1.508   0.018  1.00  0.00           O  
HETATM   20  O7  UNL     1       3.526  -2.163   0.549  1.00  0.00           O  
HETATM   21  C14 UNL     1       4.605   1.074  -0.798  1.00  0.00           C  
HETATM   22  O8  UNL     1       4.075   1.981  -1.730  1.00  0.00           O  
HETATM   23  C15 UNL     1       4.121   1.467   0.573  1.00  0.00           C  
HETATM   24  O9  UNL     1       4.840   0.661   1.488  1.00  0.00           O  
HETATM   25  C16 UNL     1       2.658   1.335   0.722  1.00  0.00           C  
HETATM   26  O10 UNL     1       2.134   2.591   1.032  1.00  0.00           O  
HETATM   27  H1  UNL     1      -1.074  -3.441   2.773  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.988  -3.586   1.207  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.432  -2.347   2.423  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.169  -1.909   0.533  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.830  -1.552  -1.064  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.718  -0.318  -2.379  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.365   1.464  -0.771  1.00  0.00           H  
HETATM   34  H8  UNL     1      -6.508   0.117  -0.856  1.00  0.00           H  
HETATM   35  H9  UNL     1      -7.286   0.570   1.841  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.674   1.219  -2.331  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.308   1.388  -1.784  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.445   1.456  -0.974  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.388  -0.565  -2.094  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.053  -1.866   1.409  1.00  0.00           H  
HETATM   41  H15 UNL     1       5.709   1.048  -0.830  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.090   2.914  -1.395  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.495   2.510   0.762  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.815   0.889   1.348  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.482   0.720   1.656  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.711   3.266   0.546  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   30
CONECT    5    6   11   11
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9    9   10
CONECT   10   35
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   14
CONECT   14   15
CONECT   15   16   25   38
CONECT   16   17
CONECT   17   18   21   39
CONECT   18   19   19   20
CONECT   20   40
CONECT   21   22   23   41
CONECT   22   42
CONECT   23   24   25   43
CONECT   24   44
CONECT   25   26   45
CONECT   26   46
END

HMDB0041723
     RDKit          3D
Dihydroferulic acid 4-O-glucuronide
 46 47  0  0  0  0  0  0  0  0999 V2000
   -1.5511   -2.8742    1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -1.9446    1.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -1.1160    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.1604    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -0.3424   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330   -0.4822   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4736    0.3810   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4359    0.1742    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    0.2583    1.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5897   -0.1292    1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839    0.5542   -1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    0.6540   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -0.1760   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866   -0.1798    0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.6477   -0.3703 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6405   -0.0857   -1.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584   -0.2638   -1.0858 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3733   -1.3315   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -1.5076    0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -2.1631    0.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053    1.0739   -0.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0746    1.9811   -1.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    1.4668    0.5730 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8403    0.6613    1.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584    1.3354    0.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1343    2.5911    1.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -3.4413    2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -3.5861    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323   -2.3474    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -1.9093    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8295   -1.5516   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175   -0.3185   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3652    1.4639   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5077    0.1174   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2863    0.5698    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    1.2194   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080    1.3884   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    1.4561   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -0.5651   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -1.8656    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    1.0476   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    2.9140   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    2.5098    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150    0.8894    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    0.7205    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115    3.2660    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13  3  1  0
 25 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  6
 17 39  1  6
 20 40  1  0
 21 41  1  1
 22 42  1  0
 23 43  1  1
 24 44  1  0
 25 45  1  1
 26 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Dihydroferulate 4-O-glucuronide	Generator
(2S,3S,4S,5R,6S)-6-[4-(2-Carboxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
Dihydroferulate 4-glucuronide	HMDB

Chemical Formula

C₁₆H₂₀O₁₀

Average Molecular Weight

372.324

Monoisotopic Molecular Weight

372.10564686

IUPAC Name

(2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(CCC(O)=O)=C1

InChI Identifier

InChI=1S/C16H20O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1

InChI Key

KYERCTIKYSSKPA-JHZZJYKESA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
3-phenylpropanoic-acid
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Oxane
Pyran
Dicarboxylic acid or derivatives
Benzenoid
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Secondary alcohol
Ether
Acetal
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0041723)
Urine (HMDB: HMDB0041723)

Organ

Liver (HMDB: HMDB0041723)
Kidney (HMDB: HMDB0041723)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 19460943)

Excreta

Biofluid or Excreta

Urine (PMID: 19460943)

Cellular substructure

Extracellular (HMDB: HMDB0041723)
Cytoplasm (HMDB: HMDB0041723)

Source

Endogenous

Endogenous (HMDB: HMDB0041723)

Exogenous

Food

Food (HMDB: HMDB0041723)
Legumes (HMDB: HMDB0041723)

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0041723)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0041723)

Tea

Tea products (HMDB: HMDB0041723)

Fat and oil

Olive oil (HMDB: HMDB0041723)

Fruit

Fruits (HMDB: HMDB0041723)

Vegetable

Vegetables (HMDB: HMDB0041723)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0041723)

Nut

Nuts (HMDB: HMDB0041723)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0041723)

Not Available

Nutrient (HMDB: HMDB0041723)

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
Water Solubility	4.96 g/L	ALOGPS
logP	-0.24	ALOGPS
logP	-0.35	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	82.42 m³·mol⁻¹	ChemAxon
Polarizability	35.03 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
DarkChem	[M+H]+	189.079	31661259
DarkChem	[M-H]-	187.699	31661259
DeepCCS	[M+H]+	184.519	30932474
DeepCCS	[M-H]-	182.124	30932474
DeepCCS	[M-2H]-	215.007	30932474
DeepCCS	[M+Na]+	190.432	30932474
AllCCS	[M+H]+	185.5	32859911
AllCCS	[M+H-H2O]+	182.8	32859911
AllCCS	[M+NH4]+	188.0	32859911
AllCCS	[M+Na]+	188.7	32859911
AllCCS	[M-H]-	182.0	32859911
AllCCS	[M+Na-2H]-	182.2	32859911
AllCCS	[M+HCOO]-	182.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroferulic acid 4-O-glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(CCC(O)=O)=C1	4729.0	Standard polar	33892256
Dihydroferulic acid 4-O-glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(CCC(O)=O)=C1	2989.4	Standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(CCC(O)=O)=C1	3119.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydroferulic acid 4-O-glucuronide,1TMS,isomer #1	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3016.1	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,1TMS,isomer #2	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3009.3	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,1TMS,isomer #3	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3014.0	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,1TMS,isomer #4	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3007.0	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,1TMS,isomer #5	COC1=CC(CCC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	2988.9	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,2TMS,isomer #1	COC1=CC(CCC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2929.7	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,2TMS,isomer #10	COC1=CC(CCC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2908.8	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,2TMS,isomer #2	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2969.2	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,2TMS,isomer #3	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2980.8	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,2TMS,isomer #4	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2992.5	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,2TMS,isomer #5	COC1=CC(CCC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2935.3	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,2TMS,isomer #6	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2959.6	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,2TMS,isomer #7	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2969.4	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,2TMS,isomer #8	COC1=CC(CCC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2931.6	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,2TMS,isomer #9	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2958.7	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,3TMS,isomer #1	COC1=CC(CCC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2905.7	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,3TMS,isomer #10	COC1=CC(CCC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2908.0	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,3TMS,isomer #2	COC1=CC(CCC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2921.5	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,3TMS,isomer #3	COC1=CC(CCC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2937.3	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,3TMS,isomer #4	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2981.7	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,3TMS,isomer #5	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2998.9	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,3TMS,isomer #6	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2981.5	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,3TMS,isomer #7	COC1=CC(CCC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2917.6	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,3TMS,isomer #8	COC1=CC(CCC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2917.2	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,3TMS,isomer #9	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2968.7	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,4TMS,isomer #1	COC1=CC(CCC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2948.8	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,4TMS,isomer #2	COC1=CC(CCC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2980.0	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,4TMS,isomer #3	COC1=CC(CCC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2933.1	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,4TMS,isomer #4	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3002.7	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,4TMS,isomer #5	COC1=CC(CCC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2941.7	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,5TMS,isomer #1	COC1=CC(CCC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2997.3	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,1TBDMS,isomer #1	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3267.3	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,1TBDMS,isomer #2	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3270.7	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,1TBDMS,isomer #3	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3275.8	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,1TBDMS,isomer #4	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3292.1	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,1TBDMS,isomer #5	COC1=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3281.8	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,2TBDMS,isomer #1	COC1=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3469.5	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,2TBDMS,isomer #10	COC1=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3470.2	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,2TBDMS,isomer #2	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3484.5	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,2TBDMS,isomer #3	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3446.9	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,2TBDMS,isomer #4	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3459.6	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,2TBDMS,isomer #5	COC1=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3472.3	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,2TBDMS,isomer #6	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3474.7	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,2TBDMS,isomer #7	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3447.9	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,2TBDMS,isomer #8	COC1=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3479.4	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,2TBDMS,isomer #9	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3488.3	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,3TBDMS,isomer #1	COC1=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3651.1	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,3TBDMS,isomer #10	COC1=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3656.9	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,3TBDMS,isomer #2	COC1=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3622.5	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,3TBDMS,isomer #3	COC1=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3639.6	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,3TBDMS,isomer #4	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3635.3	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,3TBDMS,isomer #5	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3676.1	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,3TBDMS,isomer #6	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3618.3	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,3TBDMS,isomer #7	COC1=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3643.6	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,3TBDMS,isomer #8	COC1=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3624.5	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,3TBDMS,isomer #9	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3632.7	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,4TBDMS,isomer #1	COC1=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3788.4	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,4TBDMS,isomer #2	COC1=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3829.2	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,4TBDMS,isomer #3	COC1=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3782.4	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,4TBDMS,isomer #4	COC1=CC(CCC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3842.0	Semi standard non polar	33892256
Dihydroferulic acid 4-O-glucuronide,4TBDMS,isomer #5	COC1=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3789.5	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 - Dihydroferulic acid 4-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pdi-9167000000-1dcd8b675076524b8201	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroferulic acid 4-O-glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-0002-2272079000-702485aea34d8d837553	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroferulic acid 4-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroferulic acid 4-O-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 - Dihydroferulic acid 4-O-glucuronide 10V, Positive-QTOF	splash10-05dj-0908000000-b43febe8b5608066aa89	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroferulic acid 4-O-glucuronide 20V, Positive-QTOF	splash10-002b-0901000000-241aa9b2c38183e50161	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroferulic acid 4-O-glucuronide 40V, Positive-QTOF	splash10-000b-1900000000-636eb01732eeae4ba369	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroferulic acid 4-O-glucuronide 10V, Negative-QTOF	splash10-00fs-1709000000-7994d12d77b037437233	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroferulic acid 4-O-glucuronide 20V, Negative-QTOF	splash10-002b-1903000000-1665a487466d7db82965	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroferulic acid 4-O-glucuronide 40V, Negative-QTOF	splash10-054k-3900000000-d50a5db1a5753447b864	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroferulic acid 4-O-glucuronide 10V, Positive-QTOF	splash10-0a4i-0009000000-4ff7d9862d368f4c20d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroferulic acid 4-O-glucuronide 20V, Positive-QTOF	splash10-0a70-0539000000-7cd0f8324b2946ccd0b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroferulic acid 4-O-glucuronide 40V, Positive-QTOF	splash10-01rt-1910000000-38027057274461e8b261	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroferulic acid 4-O-glucuronide 10V, Negative-QTOF	splash10-00di-0109000000-e7438a81c1e18bf25ea9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroferulic acid 4-O-glucuronide 20V, Negative-QTOF	splash10-0a4j-6916000000-24f336e02f477e87f24f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroferulic acid 4-O-glucuronide 40V, Negative-QTOF	splash10-0fr7-6913000000-13269055f36e15a0c78a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 967	19460943	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
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	26269369	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 967	19460943	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

FDB029889

KNApSAcK ID

Not Available

Chemspider ID

165080

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

190069

PDB ID

Not Available

ChEBI ID

174946

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Dihydroferulic acid 4-O-glucuronide (HMDB0041723)

MOL for HMDB0041723 (Dihydroferulic acid 4-O-glucuronide)

3D MOL for HMDB0041723 (Dihydroferulic acid 4-O-glucuronide)

3D SDF for HMDB0041723 (Dihydroferulic acid 4-O-glucuronide)

3D-SDF for HMDB0041723 (Dihydroferulic acid 4-O-glucuronide)

PDB for HMDB0041723 (Dihydroferulic acid 4-O-glucuronide)

3D PDB for HMDB0041723 (Dihydroferulic acid 4-O-glucuronide)

SMILES for HMDB0041723 (Dihydroferulic acid 4-O-glucuronide)

INCHI for HMDB0041723 (Dihydroferulic acid 4-O-glucuronide)

Structure for HMDB0041723 (Dihydroferulic acid 4-O-glucuronide)

3D Structure for HMDB0041723 (Dihydroferulic acid 4-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra