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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:39:12 UTC

Update Date

2022-03-07 02:57:10 UTC

HMDB ID

HMDB0041733

Secondary Accession Numbers

HMDB41733

Metabolite Identification

Common Name

Ferulic acid 4-O-glucuronide

Description

Ferulic 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 Ferulic acid 4-O-glucuronide.

Structure

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

  Mrv1652307201900102D          

 26 27  0  0  0  0            999 V2000
10000.014610000.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7294 9999.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.014610001.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8713 9999.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.156710000.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4423 9999.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4423 9999.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1567 9998.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8713 9999.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3002 9999.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.585610000.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.727810000.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.727810001.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.584410001.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.013310001.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.869910000.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2989 9997.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.298910001.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8699 9998.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0133 9999.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0133 9999.1734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9994.2989 9998.7609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.5844 9999.1734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9993.5844 9999.9983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.298910000.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.7278 9998.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 24 16  1  6  0  0  0
 22 17  1  6  0  0  0
 25 18  1  1  0  0  0
 23 19  1  1  0  0  0
 21 26  1  1  0  0  0
 25 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
  7 26  1  0  0  0  0
M  END

HMDB0041733
     RDKit          3D
Ferulic acid 4-O-glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    1.8616    1.8309   -2.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    1.2582   -1.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    0.5084   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    0.2769   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786   -0.4564    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971   -0.7011    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703   -0.2129   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -0.4642   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178   -1.1508    0.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    0.0527   -1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -0.9835    1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -0.7656    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -0.0233    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    0.1977   -0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -0.2466    0.7520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6363   -1.1076    0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -1.1694    0.5612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6456   -2.3760    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8115   -2.5542    0.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   -3.2850   -0.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    0.1034    0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9456    0.1154    0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260    1.2611    0.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5252    2.1620   -0.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    0.8918    1.3724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8243    0.6672    2.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    2.2363   -3.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    1.0032   -3.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    2.6444   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015    0.7263   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570   -1.2857    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059    0.3870   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342    1.0447   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.5742    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -1.2263    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125   -0.8444    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -1.1645    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -4.2263   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5973    0.1265   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4946    0.5166   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4874    1.8354    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    2.7044   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    1.7853    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    1.4825    3.2770 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  2  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
  7 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  1
 17 37  1  1
 20 38  1  0
 21 39  1  6
 22 40  1  0
 23 41  1  1
 24 42  1  0
 25 43  1  1
 26 44  1  0
M  END

  Mrv1652307201900102D          

 26 27  0  0  0  0            999 V2000
10000.014610000.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7294 9999.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.014610001.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8713 9999.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.156710000.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4423 9999.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4423 9999.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1567 9998.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8713 9999.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3002 9999.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.585610000.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.727810000.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.727810001.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.584410001.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.013310001.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.869910000.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2989 9997.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.298910001.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8699 9998.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0133 9999.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0133 9999.1734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9994.2989 9998.7609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.5844 9999.1734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9993.5844 9999.9983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.298910000.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.7278 9998.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 24 16  1  6  0  0  0
 22 17  1  6  0  0  0
 25 18  1  1  0  0  0
 23 19  1  1  0  0  0
 21 26  1  1  0  0  0
 25 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041733

> <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(\C=C\C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O10/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/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1

> <INCHI_KEY>
TWSIWBHKRJLZCF-MBAOVNHDSA-N

> <FORMULA>
C16H18O10

> <MOLECULAR_WEIGHT>
370.3081

> <EXACT_MASS>
370.089996796

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.538597927802954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.2729438826666666

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.711153675479361

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0077899427762524

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976063836

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
83.5158

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041733
     RDKit          3D
Ferulic acid 4-O-glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    1.8616    1.8309   -2.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    1.2582   -1.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    0.5084   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    0.2769   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786   -0.4564    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971   -0.7011    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703   -0.2129   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -0.4642   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178   -1.1508    0.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    0.0527   -1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -0.9835    1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -0.7656    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -0.0233    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    0.1977   -0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -0.2466    0.7520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6363   -1.1076    0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -1.1694    0.5612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6456   -2.3760    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8115   -2.5542    0.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   -3.2850   -0.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    0.1034    0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9456    0.1154    0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260    1.2611    0.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5252    2.1620   -0.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    0.8918    1.3724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8243    0.6672    2.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    2.2363   -3.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    1.0032   -3.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    2.6444   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015    0.7263   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570   -1.2857    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059    0.3870   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342    1.0447   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.5742    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -1.2263    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125   -0.8444    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -1.1645    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -4.2263   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5973    0.1265   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4946    0.5166   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4874    1.8354    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    2.7044   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    1.7853    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    1.4825    3.2770 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  2  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
  7 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  1
 17 37  1  1
 20 38  1  0
 21 39  1  6
 22 40  1  0
 23 41  1  1
 24 42  1  0
 25 43  1  1
 26 44  1  0
M  END

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0    8666.6948667.435   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8668.0288666.666   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8666.6948668.974   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8662.6938666.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8661.3598667.434   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8660.0268666.664   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8660.0268665.124   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8661.3598664.354   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8662.6938665.124   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8665.3608666.665   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8664.0268667.434   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8658.6928667.434   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8658.6928668.974   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8654.6918669.743   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8657.3588669.743   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8653.3578667.433   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8656.0258662.813   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0    8656.0258668.974   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8653.3578664.354   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8657.3588666.663   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0    8657.3588665.124   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8656.0258664.354   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8654.6918665.124   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8654.6918666.663   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8656.0258667.433   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0    8658.6928664.354   0.000  0.00  0.00           O+0
CONECT    1    2    3   10                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    5    9   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    1   11                                                       
CONECT   11   10    4                                                       
CONECT   12    6   13                                                       
CONECT   13   12                                                            
CONECT   14   18                                                            
CONECT   15   18                                                            
CONECT   16   24                                                            
CONECT   17   22                                                            
CONECT   18   14   15   25                                                  
CONECT   19   23                                                            
CONECT   20   25   21                                                       
CONECT   21   26   20   22                                                  
CONECT   22   17   21   23                                                  
CONECT   23   19   22   24                                                  
CONECT   24   16   23   25                                                  
CONECT   25   18   20   24                                                  
CONECT   26   21    7                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0041733
HETATM    1  C1  UNL     1       1.862   1.831  -2.854  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.999   1.258  -1.881  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.481   0.508  -0.832  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.839   0.277  -0.676  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.379  -0.456   0.341  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.797  -0.701   0.508  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.670  -0.213  -0.341  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.112  -0.464  -0.168  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.518  -1.151   0.798  1.00  0.00           O  
HETATM   10  O3  UNL     1       8.014   0.053  -1.063  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.459  -0.983   1.254  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.110  -0.766   1.117  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.579  -0.023   0.086  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.774   0.198  -0.055  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.818  -0.247   0.752  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.636  -1.108   0.027  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.910  -1.169   0.561  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.646  -2.376   0.125  1.00  0.00           C  
HETATM   19  O6  UNL     1      -5.812  -2.554   0.536  1.00  0.00           O  
HETATM   20  O7  UNL     1      -4.055  -3.285  -0.719  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.624   0.103   0.134  1.00  0.00           C  
HETATM   22  O8  UNL     1      -5.946   0.115   0.569  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.826   1.261   0.644  1.00  0.00           C  
HETATM   24  O9  UNL     1      -3.525   2.162  -0.394  1.00  0.00           O  
HETATM   25  C16 UNL     1      -2.586   0.892   1.372  1.00  0.00           C  
HETATM   26  O10 UNL     1      -2.824   0.667   2.727  1.00  0.00           O  
HETATM   27  H1  UNL     1       1.293   2.236  -3.713  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.523   1.003  -3.205  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.416   2.644  -2.354  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.502   0.726  -1.437  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.157  -1.286   1.328  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.406   0.387  -1.197  1.00  0.00           H  
HETATM   33  H7  UNL     1       8.134   1.045  -1.221  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.876  -1.574   2.075  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.493  -1.226   1.889  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.413  -0.844   1.585  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.821  -1.165   1.672  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.423  -4.226  -0.765  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.597   0.126  -0.974  1.00  0.00           H  
HETATM   40  H14 UNL     1      -6.495   0.517  -0.138  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.487   1.835   1.350  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.758   2.704  -0.057  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.895   1.785   1.334  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.750   1.482   3.277  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    7   31
CONECT    7    8   32
CONECT    8    9    9   10
CONECT   10   33
CONECT   11   12   34
CONECT   12   13   13   35
CONECT   13   14
CONECT   14   15
CONECT   15   16   25   36
CONECT   16   17
CONECT   17   18   21   37
CONECT   18   19   19   20
CONECT   20   38
CONECT   21   22   23   39
CONECT   22   40
CONECT   23   24   25   41
CONECT   24   42
CONECT   25   26   43
CONECT   26   44
END

HMDB0041733
     RDKit          3D
Ferulic acid 4-O-glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    1.8616    1.8309   -2.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    1.2582   -1.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    0.5084   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    0.2769   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786   -0.4564    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971   -0.7011    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703   -0.2129   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -0.4642   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178   -1.1508    0.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    0.0527   -1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -0.9835    1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -0.7656    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -0.0233    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    0.1977   -0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -0.2466    0.7520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6363   -1.1076    0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -1.1694    0.5612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6456   -2.3760    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8115   -2.5542    0.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   -3.2850   -0.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    0.1034    0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9456    0.1154    0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260    1.2611    0.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5252    2.1620   -0.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    0.8918    1.3724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8243    0.6672    2.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    2.2363   -3.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    1.0032   -3.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    2.6444   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015    0.7263   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570   -1.2857    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059    0.3870   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342    1.0447   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.5742    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -1.2263    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125   -0.8444    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -1.1645    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -4.2263   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5973    0.1265   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4946    0.5166   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4874    1.8354    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    2.7044   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    1.7853    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    1.4825    3.2770 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  2  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
  7 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  1
 17 37  1  1
 20 38  1  0
 21 39  1  6
 22 40  1  0
 23 41  1  1
 24 42  1  0
 25 43  1  1
 26 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ferulate 4-O-glucuronide	Generator
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-acrylic acid glucuronide	HMDB
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid glucuronide	HMDB
(2E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoic acid glucuronide	HMDB
(e)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid glucuronide	HMDB
(e)-3-(4-Hydroxy-3-methoxyphenyl)acrylic acid glucuronide	HMDB
(e)-4-Hydroxy-3-methoxycinnamic acid glucuronide	HMDB
(e)-Ferulic acid glucuronide	HMDB
3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid glucuronide	HMDB
3-(4-Hydroxy-3-methoxyphenyl)acrylic acid glucuronide	HMDB
3-(4-Hydroxy-3-methoxyphenyl)propenoic acid glucuronide	HMDB
3-Methoxy-4-hydroxy-trans-cinnamic acid glucuronide	HMDB
3-Methoxy-4-hydroxycinnamic acid glucuronide	HMDB
4'-Hydroxy-3'-methoxycinnamic acid glucuronide	HMDB
4-Hydroxy-3-methoxycinnamic acid glucuronide	HMDB
4’-hydroxy-3’-methoxycinnamic acid glucuronide	HMDB
Coniferic acid glucuronide	HMDB
Ferulaic acid glucuronide	HMDB
Ferulic acid glucuronide	HMDB
Ferulic acid-4'-O-glucuronide	HMDB
Ferulic acid-4-O-glucuronide	HMDB
Ferulic acid-4’-O-glucuronide	HMDB
Fumalic acid glucuronide	HMDB
trans-4-Hydroxy-3-methoxycinnamic acid glucuronide	HMDB
trans-Ferulic acid glucuronide	HMDB
trans-Ferulic acid 4-O-glucuronide	HMDB
Ferulic acid 4-O-glucuronide	HMDB
Ferulate 4-glucuronide	Generator

Chemical Formula

C₁₆H₁₈O₁₀

Average Molecular Weight

370.3081

Monoisotopic Molecular Weight

370.089996796

IUPAC Name

(2S,3S,4S,5R,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

1093679-70-9

SMILES

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

InChI Identifier

InChI=1S/C16H18O10/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/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1

InChI Key

TWSIWBHKRJLZCF-MBAOVNHDSA-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
Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Pyran
Hydroxy acid
Monosaccharide
Oxane
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Ether
Polyol
Acetal
Oxacycle
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Organ

Liver (HMDB: HMDB0041733)
Kidney (HMDB: HMDB0041733)

Excreta

Biofluid or Excreta

Urine (PMID: 20853910)

Cellular substructure

Extracellular (HMDB: HMDB0041733)
Cytoplasm (HMDB: HMDB0041733)

Source

Endogenous

Endogenous (HMDB: HMDB0041733)

Exogenous

Food

Food (HMDB: HMDB0041733)
Legumes (HMDB: HMDB0041733)

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0041733)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0041733)

Tea

Tea products (HMDB: HMDB0041733)

Fat and oil

Olive oil (HMDB: HMDB0041733)

Fruit

Fruits (HMDB: HMDB0041733)

Vegetable

Vegetables (HMDB: HMDB0041733)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0041733)

Nut

Nuts (HMDB: HMDB0041733)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0041733)

Exogenous (HMDB: HMDB0041733)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0041733)

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	3.81 g/L	ALOGPS
logP	-0.23	ALOGPS
logP	-0.27	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.01	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	6	ChemAxon
Refractivity	83.52 m³·mol⁻¹	ChemAxon
Polarizability	34.54 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]+	187.499	31661259
DarkChem	[M-H]-	188.586	31661259
DeepCCS	[M+H]+	182.939	30932474
DeepCCS	[M-H]-	180.544	30932474
DeepCCS	[M-2H]-	213.428	30932474
DeepCCS	[M+Na]+	188.852	30932474
AllCCS	[M+H]+	185.0	32859911
AllCCS	[M+H-H2O]+	182.2	32859911
AllCCS	[M+NH4]+	187.6	32859911
AllCCS	[M+Na]+	188.3	32859911
AllCCS	[M-H]-	180.9	32859911
AllCCS	[M+Na-2H]-	181.0	32859911
AllCCS	[M+HCOO]-	181.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ferulic 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(\C=C\C(O)=O)=C1	5373.5	Standard polar	33892256
Ferulic 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(\C=C\C(O)=O)=C1	3131.4	Standard non polar	33892256
Ferulic 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(\C=C\C(O)=O)=C1	3241.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ferulic acid 4-O-glucuronide,1TMS,isomer #1	COC1=CC(/C=C/C(=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	3208.2	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,1TMS,isomer #2	COC1=CC(/C=C/C(=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	3202.3	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,1TMS,isomer #3	COC1=CC(/C=C/C(=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	3210.1	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,1TMS,isomer #4	COC1=CC(/C=C/C(=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	3230.0	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,1TMS,isomer #5	COC1=CC(/C=C/C(=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	3250.6	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,2TMS,isomer #1	COC1=CC(/C=C/C(=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	3184.1	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,2TMS,isomer #10	COC1=CC(/C=C/C(=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	3181.5	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,2TMS,isomer #2	COC1=CC(/C=C/C(=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	3194.8	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,2TMS,isomer #3	COC1=CC(/C=C/C(=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	3166.0	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,2TMS,isomer #4	COC1=CC(/C=C/C(=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	3183.5	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,2TMS,isomer #5	COC1=CC(/C=C/C(=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	3187.1	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,2TMS,isomer #6	COC1=CC(/C=C/C(=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	3182.3	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,2TMS,isomer #7	COC1=CC(/C=C/C(=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	3162.7	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,2TMS,isomer #8	COC1=CC(/C=C/C(=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	3199.4	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,2TMS,isomer #9	COC1=CC(/C=C/C(=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	3189.6	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,3TMS,isomer #1	COC1=CC(/C=C/C(=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	3123.3	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,3TMS,isomer #10	COC1=CC(/C=C/C(=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	3126.2	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,3TMS,isomer #2	COC1=CC(/C=C/C(=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	3115.3	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,3TMS,isomer #3	COC1=CC(/C=C/C(=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	3133.5	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,3TMS,isomer #4	COC1=CC(/C=C/C(=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	3160.9	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,3TMS,isomer #5	COC1=CC(/C=C/C(=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	3178.4	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,3TMS,isomer #6	COC1=CC(/C=C/C(=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	3126.8	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,3TMS,isomer #7	COC1=CC(/C=C/C(=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	3116.7	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,3TMS,isomer #8	COC1=CC(/C=C/C(=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	3113.3	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,3TMS,isomer #9	COC1=CC(/C=C/C(=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	3150.7	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,4TMS,isomer #1	COC1=CC(/C=C/C(=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	3118.9	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,4TMS,isomer #2	COC1=CC(/C=C/C(=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	3150.3	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,4TMS,isomer #3	COC1=CC(/C=C/C(=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	3101.4	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,4TMS,isomer #4	COC1=CC(/C=C/C(=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	3184.2	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,4TMS,isomer #5	COC1=CC(/C=C/C(=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	3113.6	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,5TMS,isomer #1	COC1=CC(/C=C/C(=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	3151.9	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,1TBDMS,isomer #1	COC1=CC(/C=C/C(=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	3482.6	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,1TBDMS,isomer #2	COC1=CC(/C=C/C(=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	3493.6	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,1TBDMS,isomer #3	COC1=CC(/C=C/C(=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	3498.7	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,1TBDMS,isomer #4	COC1=CC(/C=C/C(=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	3517.7	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,1TBDMS,isomer #5	COC1=CC(/C=C/C(=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	3515.9	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,2TBDMS,isomer #1	COC1=CC(/C=C/C(=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	3701.6	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,2TBDMS,isomer #10	COC1=CC(/C=C/C(=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	3710.0	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,2TBDMS,isomer #2	COC1=CC(/C=C/C(=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	3710.7	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,2TBDMS,isomer #3	COC1=CC(/C=C/C(=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	3675.1	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,2TBDMS,isomer #4	COC1=CC(/C=C/C(=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	3682.9	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,2TBDMS,isomer #5	COC1=CC(/C=C/C(=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	3713.3	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,2TBDMS,isomer #6	COC1=CC(/C=C/C(=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	3710.4	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,2TBDMS,isomer #7	COC1=CC(/C=C/C(=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	3679.1	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,2TBDMS,isomer #8	COC1=CC(/C=C/C(=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	3718.2	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,2TBDMS,isomer #9	COC1=CC(/C=C/C(=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	3707.4	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,3TBDMS,isomer #1	COC1=CC(/C=C/C(=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	3900.0	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,3TBDMS,isomer #10	COC1=CC(/C=C/C(=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	3903.4	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,3TBDMS,isomer #2	COC1=CC(/C=C/C(=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	3866.8	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,3TBDMS,isomer #3	COC1=CC(/C=C/C(=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	3893.8	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,3TBDMS,isomer #4	COC1=CC(/C=C/C(=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	3876.3	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,3TBDMS,isomer #5	COC1=CC(/C=C/C(=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	3910.7	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,3TBDMS,isomer #6	COC1=CC(/C=C/C(=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	3851.0	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,3TBDMS,isomer #7	COC1=CC(/C=C/C(=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	3896.5	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,3TBDMS,isomer #8	COC1=CC(/C=C/C(=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	3872.2	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,3TBDMS,isomer #9	COC1=CC(/C=C/C(=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	3868.0	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,4TBDMS,isomer #1	COC1=CC(/C=C/C(=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	4034.6	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,4TBDMS,isomer #2	COC1=CC(/C=C/C(=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	4079.1	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,4TBDMS,isomer #3	COC1=CC(/C=C/C(=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	4038.3	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,4TBDMS,isomer #4	COC1=CC(/C=C/C(=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	4063.4	Semi standard non polar	33892256
Ferulic acid 4-O-glucuronide,4TBDMS,isomer #5	COC1=CC(/C=C/C(=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	4037.9	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 - Ferulic acid 4-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zi3-9175000000-4bffa5032a0119b3dbaa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ferulic acid 4-O-glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-0006-1372059000-7b4407f8a87af85a556c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ferulic 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 - Ferulic acid 4-O-glucuronide 10V, Positive-QTOF	splash10-0ufs-0709000000-0706c0915da8a29299cc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferulic acid 4-O-glucuronide 20V, Positive-QTOF	splash10-002b-0901000000-41cf7a0efb1c16f3236c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferulic acid 4-O-glucuronide 40V, Positive-QTOF	splash10-000b-1900000000-a70f7da071d1e52aab2a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferulic acid 4-O-glucuronide 10V, Negative-QTOF	splash10-016u-1609000000-f96aa84c7b6837a6ada7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferulic acid 4-O-glucuronide 20V, Negative-QTOF	splash10-002f-1904000000-c4adb7b6df636de3764c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferulic acid 4-O-glucuronide 40V, Negative-QTOF	splash10-002f-2900000000-6405fac69822332979a6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferulic acid 4-O-glucuronide 10V, Positive-QTOF	splash10-0udi-0209000000-7197d29779b6c2db8cf6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferulic acid 4-O-glucuronide 20V, Positive-QTOF	splash10-0ug0-0439000000-741fe6828eb9b8a85a46	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferulic acid 4-O-glucuronide 40V, Positive-QTOF	splash10-001i-0900000000-15fdebbb402cafd5cff2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferulic acid 4-O-glucuronide 10V, Negative-QTOF	splash10-014i-0209000000-3cca554f48380804e530	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferulic acid 4-O-glucuronide 20V, Negative-QTOF	splash10-052b-3916000000-a91a1275107dc0dd301e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferulic acid 4-O-glucuronide 40V, Negative-QTOF	splash10-05mk-6935000000-07a6d533e2b5c300fe54	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

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	Normal	Not Available	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	20853910	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	26269369	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22827565	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

FDB029899

KNApSAcK ID

Not Available

Chemspider ID

4947174

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6443140

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

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 ]
Ounnas F, Prive F, Salen P, Gaci N, Tottey W, Calani L, Bresciani L, Lopez-Gutierrez N, Hazane-Puch F, Laporte F, Brugere JF, Del Rio D, Demeilliers C, de Lorgeril M: Whole Rye Consumption Improves Blood and Liver n-3 Fatty Acid Profile and Gut Microbiota Composition in Rats. PLoS One. 2016 Feb 10;11(2):e0148118. doi: 10.1371/journal.pone.0148118. eCollection 2016. [PubMed:26862900 ]
Koistinen VM (2019). Effects of Food Processing and Gut Microbial Metabolism on Whole Grain Phytochemicals: A Metabolomics Approach. In Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510 (pp. 26-58). University of Eastern Finland. [ISBN:978-952-61-3088-0 ]

Showing metabocard for Ferulic acid 4-O-glucuronide (HMDB0041733)

MOL for HMDB0041733 (Ferulic acid 4-O-glucuronide)

3D MOL for HMDB0041733 (Ferulic acid 4-O-glucuronide)

3D SDF for HMDB0041733 (Ferulic acid 4-O-glucuronide)

3D-SDF for HMDB0041733 (Ferulic acid 4-O-glucuronide)

PDB for HMDB0041733 (Ferulic acid 4-O-glucuronide)

3D PDB for HMDB0041733 (Ferulic acid 4-O-glucuronide)

SMILES for HMDB0041733 (Ferulic acid 4-O-glucuronide)

INCHI for HMDB0041733 (Ferulic acid 4-O-glucuronide)

Structure for HMDB0041733 (Ferulic acid 4-O-glucuronide)

3D Structure for HMDB0041733 (Ferulic acid 4-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra