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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:40:10 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041747

Secondary Accession Numbers

HMDB41747

Metabolite Identification

Common Name

Isoferulic acid 3-O-glucuronide

Description

Isoferulic acid 3-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 Isoferulic acid 3-O-glucuronide.

Structure

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


  Mrv0541 02271201292D          

 26 27  0  0  0  0            999 V2000
   -1.4024   -1.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    2.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    2.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -1.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -2.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -2.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -1.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -1.8928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5459   -2.7179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8314   -3.1304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1169   -2.7179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1169   -1.8928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4024   -3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -3.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9748   -1.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -0.6553    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
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 20  1  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  6  0  0  0
 18 22  1  1  0  0  0
 17 23  1  6  0  0  0
 16 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END

HMDB0041747
     RDKit          3D
Isoferulic acid 3-O-glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
   -1.0967   -3.9924    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -2.6692    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -2.1608    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -2.9399    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -2.4489    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -1.1659    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -0.5835   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -1.1931   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -0.5346   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6036   -1.1797   -0.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929    0.7510   -0.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -0.4026   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -0.8487    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -0.1280    0.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397    1.1785   -0.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4170    1.9249    0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616    2.6113    0.4185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9924    3.5237    1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    4.2033    1.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    3.6892    2.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431    1.6061    0.0741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9095    2.1377    0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    1.0312   -1.2734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6220   -0.3058   -1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068    1.1963   -1.5755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5159    2.2622   -2.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152   -4.6916    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -4.0826    2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -4.3351    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -3.9594    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384   -3.0728    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.4484   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797   -2.2113    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9028    1.0353   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    0.6042   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706    1.6174   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899    3.2200   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    3.0193    3.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    0.7801    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    2.0694   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396    1.5698   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -0.6301   -2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909    0.2815   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    2.7751   -2.1494 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  6 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
  5 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  6
 17 37  1  6
 20 38  1  0
 21 39  1  1
 22 40  1  0
 23 41  1  6
 24 42  1  0
 25 43  1  6
 26 44  1  0
M  END


  Mrv0541 02271201292D          

 26 27  0  0  0  0            999 V2000
   -1.4024   -1.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    2.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    2.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -1.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -2.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -2.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -1.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -1.8928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5459   -2.7179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8314   -3.1304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1169   -2.7179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1169   -1.8928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4024   -3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -3.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9748   -1.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -0.6553    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
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 20  1  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  6  0  0  0
 18 22  1  1  0  0  0
 17 23  1  6  0  0  0
 16 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041747

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)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>
SHJZLGVIOYFHCB-MBAOVNHDSA-N

> <FORMULA>
C16H18O10

> <MOLECULAR_WEIGHT>
370.3081

> <EXACT_MASS>
370.089996796

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
34.14334480659398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{5-[(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>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6930104478990593

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.036308247566738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279779238646

> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

> <JCHEM_REFRACTIVITY>
83.5158

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041747
     RDKit          3D
Isoferulic acid 3-O-glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
   -1.0967   -3.9924    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -2.6692    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -2.1608    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -2.9399    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -2.4489    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -1.1659    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -0.5835   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -1.1931   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -0.5346   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6036   -1.1797   -0.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929    0.7510   -0.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -0.4026   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -0.8487    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -0.1280    0.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397    1.1785   -0.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4170    1.9249    0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616    2.6113    0.4185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9924    3.5237    1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    4.2033    1.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    3.6892    2.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431    1.6061    0.0741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9095    2.1377    0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    1.0312   -1.2734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6220   -0.3058   -1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068    1.1963   -1.5755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5159    2.2622   -2.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152   -4.6916    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -4.0826    2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -4.3351    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -3.9594    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384   -3.0728    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.4484   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797   -2.2113    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9028    1.0353   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    0.6042   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706    1.6174   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899    3.2200   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    3.0193    3.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    0.7801    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    2.0694   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396    1.5698   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -0.6301   -2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909    0.2815   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    2.7751   -2.1494 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  6 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
  5 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  6
 17 37  1  6
 20 38  1  0
 21 39  1  1
 22 40  1  0
 23 41  1  6
 24 42  1  0
 25 43  1  6
 26 44  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.618  -2.763   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.272  -1.926   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.346  -0.475   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.001   0.362   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.001   1.947   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.271   2.650   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.617   5.073   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.271   4.236   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.075   4.984   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.344  -0.386   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.345  -1.970   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.073  -2.673   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.073  -4.259   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.419  -5.007   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.285  -2.763   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.619  -3.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.619  -5.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.285  -5.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.952  -5.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.952  -3.533   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.618  -5.843   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.285  -7.383   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.953  -5.843   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.953  -2.763   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.286  -3.533   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.953  -1.223   0.000  0.00  0.00           O+0
CONECT    1    2   20                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    8                                                       
CONECT    7    8                                                            
CONECT    8    6    7    9                                                  
CONECT    9    8                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12                                                       
CONECT   12    2   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   16   20                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20    1   19   15                                                  
CONECT   21   19                                                            
CONECT   22   18                                                            
CONECT   23   17                                                            
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0041747
HETATM    1  C1  UNL     1      -1.097  -3.992   1.483  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.964  -2.669   1.006  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.281  -2.161   0.696  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.402  -2.940   0.849  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.668  -2.449   0.543  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.815  -1.166   0.079  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.111  -0.583  -0.263  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.262  -1.193  -0.171  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.532  -0.535  -0.537  1.00  0.00           C  
HETATM   10  O2  UNL     1       7.604  -1.180  -0.424  1.00  0.00           O  
HETATM   11  O3  UNL     1       6.593   0.751  -0.996  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.649  -0.403  -0.063  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.398  -0.849   0.226  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.770  -0.128   0.099  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.940   1.179  -0.333  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.417   1.925   0.713  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.562   2.611   0.419  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.992   3.524   1.507  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.050   4.203   1.330  1.00  0.00           O  
HETATM   20  O7  UNL     1      -2.328   3.689   2.700  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.643   1.606   0.074  1.00  0.00           C  
HETATM   22  O8  UNL     1      -4.910   2.138   0.099  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.260   1.031  -1.273  1.00  0.00           C  
HETATM   24  O9  UNL     1      -3.622  -0.306  -1.356  1.00  0.00           O  
HETATM   25  C16 UNL     1      -1.807   1.196  -1.575  1.00  0.00           C  
HETATM   26  O10 UNL     1      -1.516   2.262  -2.426  1.00  0.00           O  
HETATM   27  H1  UNL     1      -0.515  -4.692   0.823  1.00  0.00           H  
HETATM   28  H2  UNL     1      -0.831  -4.083   2.545  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.166  -4.335   1.372  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.347  -3.959   1.211  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.538  -3.073   0.668  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.139   0.448  -0.628  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.280  -2.211   0.186  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.903   1.035  -1.900  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.774   0.604  -0.428  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.071   1.617  -0.578  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.390   3.220  -0.490  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.227   3.019   3.428  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.585   0.780   0.815  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.349   2.069  -0.782  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.840   1.570  -2.075  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.368  -0.630  -2.260  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.491   0.281  -2.163  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.726   2.775  -2.149  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    6   31
CONECT    6    7   12
CONECT    7    8    8   32
CONECT    8    9   33
CONECT    9   10   10   11
CONECT   11   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

HMDB0041747
     RDKit          3D
Isoferulic acid 3-O-glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
   -1.0967   -3.9924    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -2.6692    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -2.1608    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -2.9399    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -2.4489    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -1.1659    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -0.5835   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -1.1931   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -0.5346   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6036   -1.1797   -0.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929    0.7510   -0.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -0.4026   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -0.8487    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -0.1280    0.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397    1.1785   -0.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4170    1.9249    0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616    2.6113    0.4185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9924    3.5237    1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    4.2033    1.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    3.6892    2.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431    1.6061    0.0741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9095    2.1377    0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    1.0312   -1.2734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6220   -0.3058   -1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068    1.1963   -1.5755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5159    2.2622   -2.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152   -4.6916    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -4.0826    2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -4.3351    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -3.9594    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384   -3.0728    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.4484   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797   -2.2113    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9028    1.0353   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    0.6042   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706    1.6174   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899    3.2200   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    3.0193    3.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    0.7801    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    2.0694   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396    1.5698   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -0.6301   -2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909    0.2815   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    2.7751   -2.1494 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  6 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
  5 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  6
 17 37  1  6
 20 38  1  0
 21 39  1  1
 22 40  1  0
 23 41  1  6
 24 42  1  0
 25 43  1  6
 26 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Isoferulate 3-O-glucuronide	Generator
(2S,3S,4S,5R,6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
Isoferulate 3-glucuronide	HMDB

Chemical Formula

C₁₆H₁₈O₁₀

Average Molecular Weight

370.3081

Monoisotopic Molecular Weight

370.089996796

IUPAC Name

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

Traditional Name

(2S,3S,4S,5R,6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-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=C(\C=C\C(O)=O)C=C1

InChI Identifier

InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)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

SHJZLGVIOYFHCB-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

Not Available

Blood (HMDB: HMDB0041747)
Urine (HMDB: HMDB0041747)

Organ

Liver (HMDB: HMDB0041747)
Kidney (HMDB: HMDB0041747)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 19460943)

Excreta

Biofluid or Excreta

Urine (PMID: 19460943)

Cellular substructure

Extracellular (HMDB: HMDB0041747)
Cytoplasm (HMDB: HMDB0041747)

Source

Endogenous

Endogenous (HMDB: HMDB0041747)

Exogenous

Food

Food (HMDB: HMDB0041747)
Legumes (HMDB: HMDB0041747)

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0041747)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0041747)

Tea

Tea products (HMDB: HMDB0041747)

Fat and oil

Olive oil (HMDB: HMDB0041747)

Fruit

Fruits (HMDB: HMDB0041747)

Vegetable

Vegetables (HMDB: HMDB0041747)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0041747)

Nut

Nuts (HMDB: HMDB0041747)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0041747)

Not Available

Nutrient (HMDB: HMDB0041747)

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	4.18 g/L	ALOGPS
logP	-0.23	ALOGPS
logP	-0.27	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.04	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	34.14 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]+	188.458	31661259
DarkChem	[M-H]-	187.405	31661259
DeepCCS	[M+H]+	181.947	30932474
DeepCCS	[M-H]-	179.551	30932474
DeepCCS	[M-2H]-	212.662	30932474
DeepCCS	[M+Na]+	187.86	30932474
AllCCS	[M+H]+	185.0	32859911
AllCCS	[M+H-H2O]+	182.1	32859911
AllCCS	[M+NH4]+	187.5	32859911
AllCCS	[M+Na]+	188.3	32859911
AllCCS	[M-H]-	180.7	32859911
AllCCS	[M+Na-2H]-	180.7	32859911
AllCCS	[M+HCOO]-	180.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoferulic acid 3-O-glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(\C=C\C(O)=O)C=C1	5378.6	Standard polar	33892256
Isoferulic acid 3-O-glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(\C=C\C(O)=O)C=C1	3175.1	Standard non polar	33892256
Isoferulic acid 3-O-glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(\C=C\C(O)=O)C=C1	3286.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoferulic acid 3-O-glucuronide,1TMS,isomer #1	COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3207.8	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,1TMS,isomer #2	COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3203.1	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,1TMS,isomer #3	COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3211.6	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,1TMS,isomer #4	COC1=CC=C(/C=C/C(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3225.3	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,1TMS,isomer #5	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3249.6	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,2TMS,isomer #1	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3182.1	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,2TMS,isomer #10	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3171.2	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,2TMS,isomer #2	COC1=CC=C(/C=C/C(=O)O)C=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	3185.9	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,2TMS,isomer #3	COC1=CC=C(/C=C/C(=O)O)C=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	3162.7	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,2TMS,isomer #4	COC1=CC=C(/C=C/C(=O)O)C=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	3181.4	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,2TMS,isomer #5	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3183.3	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,2TMS,isomer #6	COC1=CC=C(/C=C/C(=O)O)C=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	3174.4	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,2TMS,isomer #7	COC1=CC=C(/C=C/C(=O)O)C=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	3161.5	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,2TMS,isomer #8	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3197.9	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,2TMS,isomer #9	COC1=CC=C(/C=C/C(=O)O)C=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	3187.0	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,3TMS,isomer #1	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=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	3112.6	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,3TMS,isomer #10	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=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	3120.6	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,3TMS,isomer #2	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=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	3110.8	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,3TMS,isomer #3	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=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	3132.0	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,3TMS,isomer #4	COC1=CC=C(/C=C/C(=O)O)C=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	3156.6	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,3TMS,isomer #5	COC1=CC=C(/C=C/C(=O)O)C=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	3174.5	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,3TMS,isomer #6	COC1=CC=C(/C=C/C(=O)O)C=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	3133.4	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,3TMS,isomer #7	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=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	3110.8	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,3TMS,isomer #8	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=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	3111.5	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,3TMS,isomer #9	COC1=CC=C(/C=C/C(=O)O)C=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	3145.8	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,4TMS,isomer #1	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=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	3115.3	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,4TMS,isomer #2	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=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	3146.8	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,4TMS,isomer #3	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=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	3100.8	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,4TMS,isomer #4	COC1=CC=C(/C=C/C(=O)O)C=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	3179.9	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,4TMS,isomer #5	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=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	3110.1	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,5TMS,isomer #1	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=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	3150.5	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,1TBDMS,isomer #1	COC1=CC=C(/C=C/C(=O)O)C=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	3479.9	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,1TBDMS,isomer #2	COC1=CC=C(/C=C/C(=O)O)C=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	3488.8	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,1TBDMS,isomer #3	COC1=CC=C(/C=C/C(=O)O)C=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	3497.4	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,1TBDMS,isomer #4	COC1=CC=C(/C=C/C(=O)O)C=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	3513.6	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,1TBDMS,isomer #5	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3514.6	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,2TBDMS,isomer #1	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=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	3690.3	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,2TBDMS,isomer #10	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=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	3699.3	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,2TBDMS,isomer #2	COC1=CC=C(/C=C/C(=O)O)C=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	3699.4	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,2TBDMS,isomer #3	COC1=CC=C(/C=C/C(=O)O)C=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	3664.8	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,2TBDMS,isomer #4	COC1=CC=C(/C=C/C(=O)O)C=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	3674.8	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,2TBDMS,isomer #5	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=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	3703.4	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,2TBDMS,isomer #6	COC1=CC=C(/C=C/C(=O)O)C=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	3700.6	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,2TBDMS,isomer #7	COC1=CC=C(/C=C/C(=O)O)C=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	3672.0	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,2TBDMS,isomer #8	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=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	3709.8	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,2TBDMS,isomer #9	COC1=CC=C(/C=C/C(=O)O)C=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	3699.6	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,3TBDMS,isomer #1	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=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	3883.8	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,3TBDMS,isomer #10	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=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	3893.3	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,3TBDMS,isomer #2	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=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	3856.3	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,3TBDMS,isomer #3	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=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	3887.4	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,3TBDMS,isomer #4	COC1=CC=C(/C=C/C(=O)O)C=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	3863.5	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,3TBDMS,isomer #5	COC1=CC=C(/C=C/C(=O)O)C=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	3903.7	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,3TBDMS,isomer #6	COC1=CC=C(/C=C/C(=O)O)C=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	3845.6	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,3TBDMS,isomer #7	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=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	3884.6	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,3TBDMS,isomer #8	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=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	3865.0	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,3TBDMS,isomer #9	COC1=CC=C(/C=C/C(=O)O)C=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	3859.4	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,4TBDMS,isomer #1	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=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	4028.9	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,4TBDMS,isomer #2	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=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	4071.8	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,4TBDMS,isomer #3	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=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	4033.7	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,4TBDMS,isomer #4	COC1=CC=C(/C=C/C(=O)O)C=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	4056.8	Semi standard non polar	33892256
Isoferulic acid 3-O-glucuronide,4TBDMS,isomer #5	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=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	4032.9	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 - Isoferulic acid 3-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 - Isoferulic acid 3-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 - Isoferulic acid 3-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 - Isoferulic acid 3-O-glucuronide 10V, Positive-QTOF	splash10-0fba-0809000000-73927f8880312ad6c993	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 20V, Positive-QTOF	splash10-002b-0901000000-3fc6034bebb10e6211f5	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 40V, Positive-QTOF	splash10-004j-1900000000-404987ecfb4d10a54396	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 10V, Negative-QTOF	splash10-014l-1709000000-cfdf4dd2009b2c6a0e97	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 20V, Negative-QTOF	splash10-002f-1903000000-55bae741a25dfe015552	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 40V, Negative-QTOF	splash10-002f-1900000000-861bd0f26ad0bda9cddf	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 10V, Positive-QTOF	splash10-0fbi-0509000000-5b8c3013c941cbbcbb65	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 20V, Positive-QTOF	splash10-004j-0923000000-3c57f1a73f30ae36d0c8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 40V, Positive-QTOF	splash10-0gyk-1910000000-93972f87218a0be3a8b4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 10V, Negative-QTOF	splash10-05r0-0109000000-ebf6b9833f6b8f8533e8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 20V, Negative-QTOF	splash10-0a4j-1948000000-7d77b44f0d00243d2c72	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferulic acid 3-O-glucuronide 40V, Negative-QTOF	splash10-000t-4931000000-6afac32f6dae6a879e63	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	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 936	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	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 936	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

936

FooDB ID

FDB029917

KNApSAcK ID

Not Available

Chemspider ID

30777633

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49844484

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 ]

Showing metabocard for Isoferulic acid 3-O-glucuronide (HMDB0041747)

MOL for HMDB0041747 (Isoferulic acid 3-O-glucuronide)

3D MOL for HMDB0041747 (Isoferulic acid 3-O-glucuronide)

3D SDF for HMDB0041747 (Isoferulic acid 3-O-glucuronide)

3D-SDF for HMDB0041747 (Isoferulic acid 3-O-glucuronide)

PDB for HMDB0041747 (Isoferulic acid 3-O-glucuronide)

3D PDB for HMDB0041747 (Isoferulic acid 3-O-glucuronide)

SMILES for HMDB0041747 (Isoferulic acid 3-O-glucuronide)

INCHI for HMDB0041747 (Isoferulic acid 3-O-glucuronide)

Structure for HMDB0041747 (Isoferulic acid 3-O-glucuronide)

3D Structure for HMDB0041747 (Isoferulic acid 3-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra