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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 19:15:40 UTC

Update Date

2022-03-07 03:18:17 UTC

HMDB ID

HMDB0240497

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihydroisoferulic acid 3-glucuronide

Description

Dihydroisoferulic acid 3-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 Dihydroisoferulic acid 3-glucuronide.

Structure

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


  Mrv1652310081921152D          

 31 32  0  0  1  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  1  0  0  0
 16 13  1  0  0  0  0
 17 10  2  0  0  0  0
 18 10  1  0  0  0  0
 11 19  1  6  0  0  0
 12 20  1  1  0  0  0
 13 21  1  1  0  0  0
 22 15  2  0  0  0  0
 23 15  1  0  0  0  0
 24  1  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 16 25  1  6  0  0  0
 26 14  1  0  0  0  0
 26 16  1  0  0  0  0
 11 27  1  1  0  0  0
 12 28  1  6  0  0  0
 13 29  1  6  0  0  0
 14 30  1  1  0  0  0
 16 31  1  1  0  0  0
M  END

HMDB0240497
     RDKit          3D
Dihydroisoferulic acid 3-glucuronide
 46 47  0  0  0  0  0  0  0  0999 V2000
    0.1709   -4.0895    1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544   -2.8046    1.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884   -1.8169    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -2.1944    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -1.2907    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -0.0146    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    0.9582    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    0.9623   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    1.9869   -1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558    2.6886   -0.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    2.2284   -2.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044    0.3464    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373   -0.5480    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -0.1159    0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -0.6435    0.2681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6422   -0.6682   -1.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563    0.3319   -1.2101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8817    0.4802   -2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    1.3379   -3.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -0.3517   -3.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999    1.6002   -0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6074    2.7380   -1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    1.4753    0.9045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4598    2.3664    1.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    0.0531    1.2655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1073   -0.7076    1.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756   -4.5744    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900   -4.0047    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -4.7140    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -3.2128    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379   -1.6269    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    1.9790    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    0.7444    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    1.2293   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.0095   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2311    2.3568   -2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    1.3726   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -1.7017    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    0.0703   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -0.8622   -4.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    1.7152   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773    3.5076   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    1.6805    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967    3.2780    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015    0.0643    2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -1.6191    1.0936 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  1  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
  7 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  1
 17 39  1  1
 20 40  1  0
 21 41  1  1
 22 42  1  0
 23 43  1  6
 24 44  1  0
 25 45  1  1
 26 46  1  0
M  END


  Mrv1652310081921152D          

 31 32  0  0  1  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  1  0  0  0
 16 13  1  0  0  0  0
 17 10  2  0  0  0  0
 18 10  1  0  0  0  0
 11 19  1  6  0  0  0
 12 20  1  1  0  0  0
 13 21  1  1  0  0  0
 22 15  2  0  0  0  0
 23 15  1  0  0  0  0
 24  1  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 16 25  1  6  0  0  0
 26 14  1  0  0  0  0
 26 16  1  0  0  0  0
 11 27  1  1  0  0  0
 12 28  1  6  0  0  0
 13 29  1  6  0  0  0
 14 30  1  1  0  0  0
 16 31  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240497

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2=C(OC)C=CC(CCC(O)=O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O10/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/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1

> <INCHI_KEY>
OSJGZCUHTGTJHT-JHZZJYKESA-N

> <FORMULA>
C16H20O10

> <MOLECULAR_WEIGHT>
372.326

> <EXACT_MASS>
372.105646844

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.14038422777258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.35346737233333336

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8030504080668304

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0922236135964094

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976934091

> <JCHEM_POLAR_SURFACE_AREA>
162.97999999999996

> <JCHEM_REFRACTIVITY>
82.4225

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240497
     RDKit          3D
Dihydroisoferulic acid 3-glucuronide
 46 47  0  0  0  0  0  0  0  0999 V2000
    0.1709   -4.0895    1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544   -2.8046    1.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884   -1.8169    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -2.1944    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -1.2907    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -0.0146    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    0.9582    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    0.9623   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    1.9869   -1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558    2.6886   -0.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    2.2284   -2.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044    0.3464    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373   -0.5480    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -0.1159    0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -0.6435    0.2681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6422   -0.6682   -1.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563    0.3319   -1.2101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8817    0.4802   -2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    1.3379   -3.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -0.3517   -3.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999    1.6002   -0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6074    2.7380   -1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    1.4753    0.9045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4598    2.3664    1.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    0.0531    1.2655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1073   -0.7076    1.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756   -4.5744    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900   -4.0047    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -4.7140    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -3.2128    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379   -1.6269    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    1.9790    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    0.7444    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    1.2293   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.0095   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2311    2.3568   -2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    1.3726   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -1.7017    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    0.0703   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -0.8622   -4.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    1.7152   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773    3.5076   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    1.6805    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967    3.2780    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015    0.0643    2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -1.6191    1.0936 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  1  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
  7 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  1
 17 39  1  1
 20 40  1  0
 21 41  1  1
 22 42  1  0
 23 43  1  6
 24 44  1  0
 25 45  1  1
 26 46  1  0
M  END

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0      -4.001   5.390   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.667   3.080   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.000   7.700   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
CONECT    1   24                                                            
CONECT    2    4    7                                                       
CONECT    3    5    7                                                       
CONECT    4    2    8                                                       
CONECT    5    3   10                                                       
CONECT    6    7    9                                                       
CONECT    7    2    3    6                                                  
CONECT    8    4    9   24                                                  
CONECT    9    6    8   25                                                  
CONECT   10    5   17   18                                                  
CONECT   11   12   13   19   27                                             
CONECT   12   11   14   20   28                                             
CONECT   13   11   16   21   29                                             
CONECT   14   12   15   26   30                                             
CONECT   15   14   22   23                                                  
CONECT   16   13   25   26   31                                             
CONECT   17   10                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   15                                                            
CONECT   23   15                                                            
CONECT   24    1    8                                                       
CONECT   25    9   16                                                       
CONECT   26   14   16                                                       
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   16                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0240497
HETATM    1  C1  UNL     1       0.171  -4.090   1.474  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.154  -2.805   1.062  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.788  -1.817   0.836  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.120  -2.194   1.049  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.116  -1.291   0.852  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.813  -0.015   0.444  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.895   0.958   0.233  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.438   0.962  -1.169  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.514   1.987  -1.227  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.856   2.689  -0.240  1.00  0.00           O  
HETATM   11  O3  UNL     1       6.220   2.228  -2.416  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.504   0.346   0.238  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.437  -0.548   0.427  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.810  -0.116   0.203  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.067  -0.644   0.268  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.642  -0.668  -1.007  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.556   0.332  -1.210  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.882   0.480  -2.634  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.699   1.338  -3.056  1.00  0.00           O  
HETATM   20  O7  UNL     1      -3.270  -0.352  -3.557  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.000   1.600  -0.603  1.00  0.00           C  
HETATM   22  O8  UNL     1      -3.607   2.738  -1.116  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.250   1.475   0.904  1.00  0.00           C  
HETATM   24  O9  UNL     1      -2.460   2.366   1.608  1.00  0.00           O  
HETATM   25  C16 UNL     1      -2.978   0.053   1.266  1.00  0.00           C  
HETATM   26  O10 UNL     1      -4.107  -0.708   1.496  1.00  0.00           O  
HETATM   27  H1  UNL     1       0.776  -4.574   0.685  1.00  0.00           H  
HETATM   28  H2  UNL     1       0.790  -4.005   2.399  1.00  0.00           H  
HETATM   29  H3  UNL     1      -0.699  -4.714   1.715  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.365  -3.213   1.374  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.138  -1.627   1.029  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.489   1.979   0.434  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.731   0.744   0.940  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.638   1.229  -1.893  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.866   0.009  -1.483  1.00  0.00           H  
HETATM   36  H10 UNL     1       7.231   2.357  -2.425  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.315   1.373  -0.086  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.059  -1.702   0.587  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.503   0.070  -0.670  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.903  -0.862  -4.180  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.918   1.715  -0.734  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.077   3.508  -0.816  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.339   1.681   1.034  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.797   3.278   1.535  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.401   0.064   2.233  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.033  -1.619   1.094  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   32   33
CONECT    8    9   34   35
CONECT    9   10   10   11
CONECT   11   36
CONECT   12   13   13   37
CONECT   13   14
CONECT   14   15
CONECT   15   16   25   38
CONECT   16   17
CONECT   17   18   21   39
CONECT   18   19   19   20
CONECT   20   40
CONECT   21   22   23   41
CONECT   22   42
CONECT   23   24   25   43
CONECT   24   44
CONECT   25   26   45
CONECT   26   46
END

HMDB0240497
     RDKit          3D
Dihydroisoferulic acid 3-glucuronide
 46 47  0  0  0  0  0  0  0  0999 V2000
    0.1709   -4.0895    1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544   -2.8046    1.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884   -1.8169    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -2.1944    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -1.2907    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -0.0146    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    0.9582    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    0.9623   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    1.9869   -1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558    2.6886   -0.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    2.2284   -2.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044    0.3464    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373   -0.5480    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -0.1159    0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -0.6435    0.2681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6422   -0.6682   -1.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563    0.3319   -1.2101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8817    0.4802   -2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    1.3379   -3.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -0.3517   -3.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999    1.6002   -0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6074    2.7380   -1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    1.4753    0.9045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4598    2.3664    1.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    0.0531    1.2655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1073   -0.7076    1.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756   -4.5744    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900   -4.0047    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -4.7140    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -3.2128    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379   -1.6269    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    1.9790    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    0.7444    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    1.2293   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.0095   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2311    2.3568   -2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    1.3726   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -1.7017    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    0.0703   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -0.8622   -4.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    1.7152   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773    3.5076   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    1.6805    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967    3.2780    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015    0.0643    2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -1.6191    1.0936 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  1  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
  7 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  1
 17 39  1  1
 20 40  1  0
 21 41  1  1
 22 42  1  0
 23 43  1  6
 24 44  1  0
 25 45  1  1
 26 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Dihydroisoferulate 3-glucuronide	Generator

Chemical Formula

C₁₆H₂₀O₁₀

Average Molecular Weight

372.326

Monoisotopic Molecular Weight

372.105646844

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=C(OC)C=CC(CCC(O)=O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C16H20O10/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/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1

InChI Key

OSJGZCUHTGTJHT-JHZZJYKESA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240497)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240497)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0240497)

Tea

Tea products (HMDB: HMDB0240497)

Fat and oil

Olive oil (HMDB: HMDB0240497)

Fruit

Fruits (HMDB: HMDB0240497)

Vegetable

Vegetables (HMDB: HMDB0240497)

Legumes (HMDB: HMDB0240497)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240497)

Nut

Nuts (HMDB: HMDB0240497)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240497)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.26	ALOGPS
logP	-0.35	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	82.42 m³·mol⁻¹	ChemAxon
Polarizability	35.14 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
DeepCCS	[M+H]+	177.25	30932474
DeepCCS	[M-H]-	174.136	30932474
DeepCCS	[M-2H]-	208.959	30932474
DeepCCS	[M+Na]+	184.538	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.24 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6103 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.43 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1158.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	221.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	84.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	63.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	280.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	323.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	488.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	662.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	325.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1013.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	224.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	231.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	490.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	293.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	262.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroisoferulic acid 3-glucuronide	[H][C@@]1(OC2=C(OC)C=CC(CCC(O)=O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4727.1	Standard polar	33892256
Dihydroisoferulic acid 3-glucuronide	[H][C@@]1(OC2=C(OC)C=CC(CCC(O)=O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	3011.9	Standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide	[H][C@@]1(OC2=C(OC)C=CC(CCC(O)=O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	3142.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydroisoferulic acid 3-glucuronide,1TMS,isomer #1	COC1=CC=C(CCC(=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	2982.4	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,1TMS,isomer #2	COC1=CC=C(CCC(=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	2997.8	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,1TMS,isomer #3	COC1=CC=C(CCC(=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	3008.3	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,1TMS,isomer #4	COC1=CC=C(CCC(=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	3003.0	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,1TMS,isomer #5	COC1=CC=C(CCC(=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	3006.9	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,2TMS,isomer #1	COC1=CC=C(CCC(=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	2893.9	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,2TMS,isomer #10	COC1=CC=C(CCC(=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	2966.9	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,2TMS,isomer #2	COC1=CC=C(CCC(=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	2921.4	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,2TMS,isomer #3	COC1=CC=C(CCC(=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	2927.8	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,2TMS,isomer #4	COC1=CC=C(CCC(=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	2923.6	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,2TMS,isomer #5	COC1=CC=C(CCC(=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	2959.8	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,2TMS,isomer #6	COC1=CC=C(CCC(=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	2951.2	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,2TMS,isomer #7	COC1=CC=C(CCC(=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	2950.1	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,2TMS,isomer #8	COC1=CC=C(CCC(=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	2976.9	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,2TMS,isomer #9	COC1=CC=C(CCC(=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	2987.5	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,3TMS,isomer #1	COC1=CC=C(CCC(=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	2895.0	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,3TMS,isomer #10	COC1=CC=C(CCC(=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	2977.6	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,3TMS,isomer #2	COC1=CC=C(CCC(=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	2909.2	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,3TMS,isomer #3	COC1=CC=C(CCC(=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	2897.9	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,3TMS,isomer #4	COC1=CC=C(CCC(=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	2914.7	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,3TMS,isomer #5	COC1=CC=C(CCC(=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	2929.3	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,3TMS,isomer #6	COC1=CC=C(CCC(=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	2910.4	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,3TMS,isomer #7	COC1=CC=C(CCC(=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	2975.3	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,3TMS,isomer #8	COC1=CC=C(CCC(=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	2989.8	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,3TMS,isomer #9	COC1=CC=C(CCC(=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	2961.9	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,4TMS,isomer #1	COC1=CC=C(CCC(=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	2943.0	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,4TMS,isomer #2	COC1=CC=C(CCC(=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	2970.0	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,4TMS,isomer #3	COC1=CC=C(CCC(=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	2935.7	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,4TMS,isomer #4	COC1=CC=C(CCC(=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	2926.2	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,4TMS,isomer #5	COC1=CC=C(CCC(=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	2995.1	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,5TMS,isomer #1	COC1=CC=C(CCC(=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	2987.6	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,1TBDMS,isomer #1	COC1=CC=C(CCC(=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	3275.2	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,1TBDMS,isomer #2	COC1=CC=C(CCC(=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	3282.0	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,1TBDMS,isomer #3	COC1=CC=C(CCC(=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	3257.3	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,1TBDMS,isomer #4	COC1=CC=C(CCC(=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	3262.1	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,1TBDMS,isomer #5	COC1=CC=C(CCC(=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	3268.5	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,2TBDMS,isomer #1	COC1=CC=C(CCC(=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	3461.2	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,2TBDMS,isomer #10	COC1=CC=C(CCC(=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	3442.9	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,2TBDMS,isomer #2	COC1=CC=C(CCC(=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	3460.3	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,2TBDMS,isomer #3	COC1=CC=C(CCC(=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	3464.0	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,2TBDMS,isomer #4	COC1=CC=C(CCC(=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	3472.6	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,2TBDMS,isomer #5	COC1=CC=C(CCC(=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	3473.7	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,2TBDMS,isomer #6	COC1=CC=C(CCC(=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	3465.6	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,2TBDMS,isomer #7	COC1=CC=C(CCC(=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	3480.3	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,2TBDMS,isomer #8	COC1=CC=C(CCC(=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	3437.5	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,2TBDMS,isomer #9	COC1=CC=C(CCC(=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	3452.4	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,3TBDMS,isomer #1	COC1=CC=C(CCC(=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	3645.0	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,3TBDMS,isomer #10	COC1=CC=C(CCC(=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	3609.2	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,3TBDMS,isomer #2	COC1=CC=C(CCC(=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	3639.1	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,3TBDMS,isomer #3	COC1=CC=C(CCC(=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	3650.6	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,3TBDMS,isomer #4	COC1=CC=C(CCC(=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	3615.2	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,3TBDMS,isomer #5	COC1=CC=C(CCC(=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	3632.5	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,3TBDMS,isomer #6	COC1=CC=C(CCC(=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	3617.9	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,3TBDMS,isomer #7	COC1=CC=C(CCC(=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	3627.1	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,3TBDMS,isomer #8	COC1=CC=C(CCC(=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	3668.0	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,3TBDMS,isomer #9	COC1=CC=C(CCC(=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	3625.6	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,4TBDMS,isomer #1	COC1=CC=C(CCC(=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	3778.8	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,4TBDMS,isomer #2	COC1=CC=C(CCC(=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	3819.6	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,4TBDMS,isomer #3	COC1=CC=C(CCC(=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	3781.1	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,4TBDMS,isomer #4	COC1=CC=C(CCC(=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	3772.7	Semi standard non polar	33892256
Dihydroisoferulic acid 3-glucuronide,4TBDMS,isomer #5	COC1=CC=C(CCC(=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	3833.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisoferulic acid 3-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 - Dihydroisoferulic acid 3-glucuronide 10V, Positive-QTOF	splash10-057i-0904000000-3215bc96fe32efb38321	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisoferulic acid 3-glucuronide 20V, Positive-QTOF	splash10-004i-0901000000-181d2f5f6b76078a03df	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisoferulic acid 3-glucuronide 40V, Positive-QTOF	splash10-01y9-0911000000-a5a34638d8bdf2f1a1f5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisoferulic acid 3-glucuronide 10V, Negative-QTOF	splash10-00di-0109000000-86512e870e928d78dfbc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisoferulic acid 3-glucuronide 20V, Negative-QTOF	splash10-0k92-4913000000-2eebe5a916eff531341e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisoferulic acid 3-glucuronide 40V, Negative-QTOF	splash10-0002-4911000000-21fde6321adc6ee457f6	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093688

KNApSAcK ID

Not Available

Chemspider ID

57558852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49844034

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Dihydroisoferulic acid 3-glucuronide (HMDB0240497)

MOL for HMDB0240497 (Dihydroisoferulic acid 3-glucuronide)

3D MOL for HMDB0240497 (Dihydroisoferulic acid 3-glucuronide)

3D SDF for HMDB0240497 (Dihydroisoferulic acid 3-glucuronide)

3D-SDF for HMDB0240497 (Dihydroisoferulic acid 3-glucuronide)

PDB for HMDB0240497 (Dihydroisoferulic acid 3-glucuronide)

3D PDB for HMDB0240497 (Dihydroisoferulic acid 3-glucuronide)

SMILES for HMDB0240497 (Dihydroisoferulic acid 3-glucuronide)

INCHI for HMDB0240497 (Dihydroisoferulic acid 3-glucuronide)

Structure for HMDB0240497 (Dihydroisoferulic acid 3-glucuronide)

3D Structure for HMDB0240497 (Dihydroisoferulic acid 3-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra