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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-07 19:20:26 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240448

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,5-Dihydroxycinnamic acid glucuronide

Description

3,5-Dihydroxycinnamic acid 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 3,5-Dihydroxycinnamic acid glucuronide.

Structure

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

  Mrv1652310071921202D          

 32 33  0  0  1  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.8579    2.4750    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
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    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
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  6  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  2  0  0  0  0
 18  9  1  0  0  0  0
 10 19  1  1  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 14  2  0  0  0  0
 23 14  1  0  0  0  0
 24  8  1  0  0  0  0
 15 24  1  1  0  0  0
 25 13  1  0  0  0  0
 25 15  1  0  0  0  0
 26  1  1  0  0  0  0
 27  2  1  0  0  0  0
 10 28  1  6  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 13 31  1  6  0  0  0
 15 32  1  6  0  0  0
M  END

HMDB0240448
     RDKit          3D
3,5-Dihydroxycinnamic acid glucuronide
 41 42  0  0  0  0  0  0  0  0999 V2000
    5.1603    3.0821   -0.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870    2.0306   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    2.0195   -0.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579    0.7878   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    0.7911   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -0.3812    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -1.6141    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -2.7010    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567   -3.9187    0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -2.5536    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -1.3173    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -1.2500    0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -0.1151    0.1426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2248   -0.3668   -0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.7379   -1.2192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4940    0.8511   -2.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    0.0065   -3.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995    1.9111   -2.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696    0.6299   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019   -0.6828   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    0.8809    1.1440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4492    0.6368    2.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    0.1062    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027   -1.0831    2.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -0.2761    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6859    1.7303    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836   -0.1350    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.7507   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428   -1.7524    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858   -4.5777    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -3.4449    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    0.8041   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    1.6367   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855    2.7238   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    1.3614   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678   -0.8632   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154    1.9765    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726    1.0094    3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    0.6943    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   -1.8353    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    0.7096   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  2  0
 25  6  1  0
 23 13  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  6
 15 33  1  1
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  6
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
M  END

  Mrv1652310071921202D          

 32 33  0  0  1  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.8579    2.4750    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
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    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
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  6  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  2  0  0  0  0
 18  9  1  0  0  0  0
 10 19  1  1  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 14  2  0  0  0  0
 23 14  1  0  0  0  0
 24  8  1  0  0  0  0
 15 24  1  1  0  0  0
 25 13  1  0  0  0  0
 25 15  1  0  0  0  0
 26  1  1  0  0  0  0
 27  2  1  0  0  0  0
 10 28  1  6  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 13 31  1  6  0  0  0
 15 32  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0240448

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(\[H])C1=CC(O)=CC(O[C@@]2([H])O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C2([H])O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b2-1+/t10-,11?,12?,13-,15+/m1/s1

> <INCHI_KEY>
YIAFSKCUHLQEAH-MEPLRXLMSA-N

> <FORMULA>
C15H16O10

> <MOLECULAR_WEIGHT>
356.283

> <EXACT_MASS>
356.074346715

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.786490228701325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
-0.41883793866666624

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5982429507885323

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9481506395311894

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826771564462

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
79.0335

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.97e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240448
     RDKit          3D
3,5-Dihydroxycinnamic acid glucuronide
 41 42  0  0  0  0  0  0  0  0999 V2000
    5.1603    3.0821   -0.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870    2.0306   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    2.0195   -0.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579    0.7878   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    0.7911   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -0.3812    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -1.6141    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -2.7010    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567   -3.9187    0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -2.5536    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -1.3173    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -1.2500    0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -0.1151    0.1426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2248   -0.3668   -0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.7379   -1.2192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4940    0.8511   -2.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    0.0065   -3.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995    1.9111   -2.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696    0.6299   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019   -0.6828   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    0.8809    1.1440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4492    0.6368    2.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    0.1062    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027   -1.0831    2.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -0.2761    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6859    1.7303    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836   -0.1350    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.7507   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428   -1.7524    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858   -4.5777    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -3.4449    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    0.8041   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    1.6367   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855    2.7238   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    1.3614   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678   -0.8632   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154    1.9765    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726    1.0094    3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    0.6943    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   -1.8353    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    0.7096   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  2  0
 25  6  1  0
 23 13  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  6
 15 33  1  1
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  6
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
M  END

HEADER    PROTEIN                                 07-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-OCT-19         0                                  
HETATM    1  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   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  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0       2.667   9.240   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.668   8.470   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1    2    6   26                                                  
CONECT    2    1    9   27                                                  
CONECT    3    6    7                                                       
CONECT    4    6    8                                                       
CONECT    5    7    8                                                       
CONECT    6    1    3    4                                                  
CONECT    7    3    5   16                                                  
CONECT    8    4    5   24                                                  
CONECT    9    2   17   18                                                  
CONECT   10   11   12   19   28                                             
CONECT   11   10   13   20   29                                             
CONECT   12   10   15   21   30                                             
CONECT   13   11   14   25   31                                             
CONECT   14   13   22   23                                                  
CONECT   15   12   24   25   32                                             
CONECT   16    7                                                            
CONECT   17    9                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   14                                                            
CONECT   23   14                                                            
CONECT   24    8   15                                                       
CONECT   25   13   15                                                       
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28   10                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   15                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0240448
HETATM    1  O1  UNL     1       5.160   3.082  -0.670  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.787   2.031  -0.459  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.158   2.019  -0.485  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.058   0.788  -0.181  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.743   0.791  -0.155  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.930  -0.381   0.110  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.467  -1.614   0.361  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.639  -2.701   0.609  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.257  -3.919   0.855  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.277  -2.554   0.605  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.695  -1.317   0.354  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.664  -1.250   0.367  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.465  -0.115   0.143  1.00  0.00           C  
HETATM   14  O5  UNL     1      -2.225  -0.367  -0.993  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.020   0.738  -1.219  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.494   0.851  -2.591  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.190   0.007  -3.461  1.00  0.00           O  
HETATM   18  O7  UNL     1      -4.300   1.911  -2.955  1.00  0.00           O  
HETATM   19  C12 UNL     1      -4.170   0.630  -0.211  1.00  0.00           C  
HETATM   20  O8  UNL     1      -4.602  -0.683  -0.234  1.00  0.00           O  
HETATM   21  C13 UNL     1      -3.543   0.881   1.144  1.00  0.00           C  
HETATM   22  O9  UNL     1      -4.449   0.637   2.177  1.00  0.00           O  
HETATM   23  C14 UNL     1      -2.298   0.106   1.373  1.00  0.00           C  
HETATM   24  O10 UNL     1      -2.603  -1.083   2.039  1.00  0.00           O  
HETATM   25  C15 UNL     1       1.537  -0.276   0.116  1.00  0.00           C  
HETATM   26  H1  UNL     1       7.686   1.730   0.335  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.584  -0.135   0.004  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.225   1.751  -0.348  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.543  -1.752   0.369  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.486  -4.578   0.130  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.679  -3.445   0.806  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.886   0.804  -0.064  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.422   1.637  -0.888  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.385   2.724  -2.366  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.955   1.361  -0.414  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.268  -0.863  -0.943  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.315   1.976   1.185  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.073   1.009   3.012  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.660   0.694   2.088  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.058  -1.835   1.690  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.134   0.710  -0.085  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   26
CONECT    4    5    5   27
CONECT    5    6   28
CONECT    6    7    7   25
CONECT    7    8   29
CONECT    8    9   10   10
CONECT    9   30
CONECT   10   11   31
CONECT   11   12   25   25
CONECT   12   13
CONECT   13   14   23   32
CONECT   14   15
CONECT   15   16   19   33
CONECT   16   17   17   18
CONECT   18   34
CONECT   19   20   21   35
CONECT   20   36
CONECT   21   22   23   37
CONECT   22   38
CONECT   23   24   39
CONECT   24   40
CONECT   25   41
END

HMDB0240448
     RDKit          3D
3,5-Dihydroxycinnamic acid glucuronide
 41 42  0  0  0  0  0  0  0  0999 V2000
    5.1603    3.0821   -0.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870    2.0306   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    2.0195   -0.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579    0.7878   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    0.7911   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -0.3812    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -1.6141    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -2.7010    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567   -3.9187    0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -2.5536    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -1.3173    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -1.2500    0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -0.1151    0.1426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2248   -0.3668   -0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.7379   -1.2192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4940    0.8511   -2.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    0.0065   -3.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995    1.9111   -2.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696    0.6299   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019   -0.6828   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    0.8809    1.1440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4492    0.6368    2.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    0.1062    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027   -1.0831    2.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -0.2761    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6859    1.7303    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836   -0.1350    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.7507   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428   -1.7524    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858   -4.5777    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -3.4449    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    0.8041   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    1.6367   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855    2.7238   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    1.3614   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678   -0.8632   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154    1.9765    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726    1.0094    3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    0.6943    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   -1.8353    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    0.7096   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  2  0
 25  6  1  0
 23 13  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  6
 15 33  1  1
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  6
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₁₅H₁₆O₁₀

Average Molecular Weight

356.283

Monoisotopic Molecular Weight

356.074346715

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(O)=CC(O[C@@]2([H])O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C2([H])O)=C1)C(O)=O

InChI Identifier

InChI=1S/C15H16O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b2-1+/t10-,11?,12?,13-,15+/m1/s1

InChI Key

YIAFSKCUHLQEAH-MEPLRXLMSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hydroxycinnamic acid or derivatives
Hydroxycinnamic acid
Hexose monosaccharide
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid
O-glycosyl compound
Phenoxy compound
Styrene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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: HMDB0240448)

Food

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240448)

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	0.56	ALOGPS
logP	-0.42	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.03 m³·mol⁻¹	ChemAxon
Polarizability	32.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	181.686	30932474
DeepCCS	[M-H]-	179.861	30932474
DeepCCS	[M-2H]-	213.1	30932474
DeepCCS	[M+Na]+	187.292	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,5-Dihydroxycinnamic acid glucuronide	[H]\C(=C(\[H])C1=CC(O)=CC(O[C@@]2([H])O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C2([H])O)=C1)C(O)=O	5226.4	Standard polar	33892256
3,5-Dihydroxycinnamic acid glucuronide	[H]\C(=C(\[H])C1=CC(O)=CC(O[C@@]2([H])O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C2([H])O)=C1)C(O)=O	2920.4	Standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide	[H]\C(=C(\[H])C1=CC(O)=CC(O[C@@]2([H])O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C2([H])O)=C1)C(O)=O	3164.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,5-Dihydroxycinnamic acid glucuronide,1TMS,isomer #1	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O)=C1	3270.5	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)C(O)[C@H](O)C1O	3242.4	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1[C@@H](O)C(O)[C@@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)O[C@H]1C(=O)O	3245.5	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@H]1C(O)[C@@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)O[C@@H](C(=O)O)C1O	3258.1	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,1TMS,isomer #5	C[Si](C)(C)OC1[C@@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)O[C@@H](C(=O)O)C(O)[C@H]1O	3239.2	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,1TMS,isomer #6	C[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O)=C1	3294.5	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O)=CC(O[Si](C)(C)C)=C1	3283.8	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TMS,isomer #10	C[Si](C)(C)OC1[C@@H](O[Si](C)(C)C)C(O)[C@@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)O[C@H]1C(=O)O	3254.9	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TMS,isomer #11	C[Si](C)(C)OC1[C@@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@H]1O	3253.2	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TMS,isomer #12	C[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O)C2O)=C1	3250.8	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TMS,isomer #13	C[Si](C)(C)OC1[C@@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)O[C@@H](C(=O)O)C(O)[C@H]1O[Si](C)(C)C	3264.7	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TMS,isomer #14	C[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C)C2O)=C1	3232.1	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TMS,isomer #15	C[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O[Si](C)(C)C)=C1	3250.3	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(/C=C/C(=O)O)=CC(O[Si](C)(C)C)=C2)C(O)[C@H](O)C1O	3247.8	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O)C2O)=C1	3259.7	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TMS,isomer #4	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C)C2O)=C1	3252.5	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O[Si](C)(C)C)=C1	3258.2	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O)C2O)=C1	3240.4	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)C(O[Si](C)(C)C)[C@H](O)C1O	3235.7	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)C(O)[C@H](O[Si](C)(C)C)C1O	3238.8	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)C(O)[C@H](O)C1O[Si](C)(C)C	3245.2	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O)C2O)=CC(O[Si](C)(C)C)=C1	3194.6	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TMS,isomer #10	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3251.6	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TMS,isomer #11	C[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C2O)=C1	3168.8	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TMS,isomer #12	C[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C2O)=C1	3131.2	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TMS,isomer #13	C[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O)C2O[Si](C)(C)C)=C1	3155.2	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	3236.4	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TMS,isomer #15	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	3253.8	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TMS,isomer #16	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3237.1	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TMS,isomer #17	C[Si](C)(C)OC1[C@@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3278.2	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TMS,isomer #18	C[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O)=C1	3187.3	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TMS,isomer #19	C[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O)C2O[Si](C)(C)C)=C1	3194.8	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O)C2O)=CC(O[Si](C)(C)C)=C1	3221.8	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TMS,isomer #20	C[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3192.6	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1	3221.3	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3215.2	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(/C=C/C(=O)O)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)[C@H](O)C1O	3227.9	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(/C=C/C(=O)O)=CC(O[Si](C)(C)C)=C2)C(O)[C@H](O[Si](C)(C)C)C1O	3217.3	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(/C=C/C(=O)O)=CC(O[Si](C)(C)C)=C2)C(O)[C@H](O)C1O[Si](C)(C)C	3239.5	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O)=C1	3247.6	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O)C2O[Si](C)(C)C)=C1	3250.3	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C2O)=CC(O[Si](C)(C)C)=C1	3184.6	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TMS,isomer #10	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3252.5	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O)=C1	3137.7	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TMS,isomer #12	C[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C2O[Si](C)(C)C)=C1	3158.8	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TMS,isomer #13	C[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3130.1	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3267.7	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TMS,isomer #15	C[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3181.6	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1	3167.3	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3175.6	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1	3204.4	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3213.8	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TMS,isomer #6	C[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3206.8	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(/C=C/C(=O)O)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	3224.4	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(/C=C/C(=O)O)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	3247.2	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(/C=C/C(=O)O)=CC(O[Si](C)(C)C)=C2)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3232.9	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1	3177.0	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3198.8	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3166.0	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,5TMS,isomer #4	C[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3188.4	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(/C=C/C(=O)O)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3261.4	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,5TMS,isomer #6	C[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3175.4	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3180.1	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O)=C1	3508.5	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)C(O)[C@H](O)C1O	3512.4	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1[C@@H](O)C(O)[C@@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)O[C@H]1C(=O)O	3503.6	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1C(O)[C@@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)O[C@@H](C(=O)O)C1O	3474.5	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)O[C@@H](C(=O)O)C(O)[C@H]1O	3495.6	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O)=C1	3540.7	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3749.4	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)O[C@H]1C(=O)O	3647.4	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O	3689.0	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O)=C1	3690.3	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)O[C@@H](C(=O)O)C(O)[C@H]1O[Si](C)(C)C(C)(C)C	3664.8	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)=C1	3633.0	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)=C1	3691.7	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(/C=C/C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)[C@H](O)C1O	3712.2	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O)=C1	3710.3	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)=C1	3660.3	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)=C1	3711.5	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)C2O)=C1	3685.8	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	3699.8	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	3658.7	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	3706.1	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3917.8	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3857.3	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O)=C1	3831.7	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)=C1	3804.7	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)=C1	3816.1	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O	3830.5	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C	3865.9	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3830.7	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3821.9	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)=C1	3800.9	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)=C1	3821.5	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3917.5	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3807.1	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3921.9	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3911.0	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(/C=C/C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	3878.2	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(/C=C/C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	3865.0	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(/C=C/C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	3894.3	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)=C1	3848.5	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)=C1	3877.0	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4090.6	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4044.7	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)=C1	3963.0	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)=C1	4010.0	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3953.5	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(O)=CC(/C=C/C(=O)O)=C2)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4005.0	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3971.3	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4076.0	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4080.5	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4060.3	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4091.3	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4069.0	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(/C=C/C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4037.9	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(/C=C/C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4091.6	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC(/C=C/C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4039.9	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 - 3,5-Dihydroxycinnamic acid 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 - 3,5-Dihydroxycinnamic acid glucuronide 10V, Negative-QTOF	splash10-01q9-0903000000-a3cad9c1ca8fe28500fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxycinnamic acid glucuronide 20V, Negative-QTOF	splash10-001i-0921000000-5c3c3759d58410174bcc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxycinnamic acid glucuronide 40V, Negative-QTOF	splash10-001i-0900000000-1fe365071f30265906c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxycinnamic acid glucuronide 10V, Positive-QTOF	splash10-03di-0904000000-128bba79898642610c7f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxycinnamic acid glucuronide 20V, Positive-QTOF	splash10-03ki-0915000000-73be7a14c2dc6cbf39a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxycinnamic acid glucuronide 40V, Positive-QTOF	splash10-02a9-1920000000-760cab1d8b797709e12c	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	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

FDB093623

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156960868

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 3,5-Dihydroxycinnamic acid glucuronide (HMDB0240448)

MOL for HMDB0240448 (3,5-Dihydroxycinnamic acid glucuronide)

3D MOL for HMDB0240448 (3,5-Dihydroxycinnamic acid glucuronide)

3D SDF for HMDB0240448 (3,5-Dihydroxycinnamic acid glucuronide)

3D-SDF for HMDB0240448 (3,5-Dihydroxycinnamic acid glucuronide)

PDB for HMDB0240448 (3,5-Dihydroxycinnamic acid glucuronide)

3D PDB for HMDB0240448 (3,5-Dihydroxycinnamic acid glucuronide)

SMILES for HMDB0240448 (3,5-Dihydroxycinnamic acid glucuronide)

INCHI for HMDB0240448 (3,5-Dihydroxycinnamic acid glucuronide)

Structure for HMDB0240448 (3,5-Dihydroxycinnamic acid glucuronide)

3D Structure for HMDB0240448 (3,5-Dihydroxycinnamic acid glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra