Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 16:23:05 UTC

Update Date

2022-03-07 03:18:19 UTC

HMDB ID

HMDB0240550

Secondary Accession Numbers

None

Metabolite Identification

Common Name

p-Coumaric acid glucuronide

Description

p-Coumaric 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 p-Coumaric acid glucuronide.

Structure

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

  Mrv1652310111918232D          

 31 32  0  0  1  0            999 V2000
    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
    2.1434    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    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    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  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  1  0  0  0
 15 12  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  1  0  0  0
 12 20  1  1  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23  8  1  0  0  0  0
 15 23  1  6  0  0  0
 24 13  1  0  0  0  0
 24 15  1  0  0  0  0
 25  3  1  0  0  0  0
 26  6  1  0  0  0  0
 10 27  1  1  0  0  0
 11 28  1  6  0  0  0
 12 29  1  6  0  0  0
 13 30  1  1  0  0  0
 15 31  1  1  0  0  0
M  END

HMDB0240550
     RDKit          3D
p-Coumaric acid glucuronide
 40 41  0  0  0  0  0  0  0  0999 V2000
    7.6377    0.9140   -1.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    0.8152   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708    0.8983    0.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5272    0.6134   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    0.5155    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    0.3175    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452    0.2223    1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    0.0325    1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -0.0685    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -0.2539    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460   -0.3831   -0.0040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5260    0.7112    0.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    0.8132   -0.8513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5126    1.7415   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857    2.0186   -1.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    2.3429    0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -0.5345   -1.1378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4342   -1.0980   -2.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -1.3581    0.1396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2183   -0.5539    1.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -1.6951    0.1744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1989   -2.5271   -0.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    0.0253   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    0.2176   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886    0.2944    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665    0.5583   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692    0.5875    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.2961    2.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297   -0.0377    2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -0.3281   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159    1.1750   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7057    3.3392    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705   -0.4152   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807   -1.7588   -2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952   -2.2899    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827   -0.6324    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -2.1755    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -2.5743   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -0.0508   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    0.2855   -1.4976 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 24  6  1  0
 21 11  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
 11 30  1  6
 13 31  1  6
 16 32  1  0
 17 33  1  6
 18 34  1  0
 19 35  1  6
 20 36  1  0
 21 37  1  1
 22 38  1  0
 23 39  1  0
 24 40  1  0
M  END

  Mrv1652310111918232D          

 31 32  0  0  1  0            999 V2000
    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
    2.1434    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    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    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  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  1  0  0  0
 15 12  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  1  0  0  0
 12 20  1  1  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23  8  1  0  0  0  0
 15 23  1  6  0  0  0
 24 13  1  0  0  0  0
 24 15  1  0  0  0  0
 25  3  1  0  0  0  0
 26  6  1  0  0  0  0
 10 27  1  1  0  0  0
 11 28  1  6  0  0  0
 12 29  1  6  0  0  0
 13 30  1  1  0  0  0
 15 31  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240550

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/b6-3+/t10-,11-,12+,13-,15+/m0/s1

> <INCHI_KEY>
SOKJXEKPKWKYKR-KPGYTNHDSA-N

> <FORMULA>
C15H16O9

> <MOLECULAR_WEIGHT>
340.284

> <EXACT_MASS>
340.079432095

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.04883424169563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.11527261699999967

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8496549194794687

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1252299440024913

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761383319

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
77.05260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240550
     RDKit          3D
p-Coumaric acid glucuronide
 40 41  0  0  0  0  0  0  0  0999 V2000
    7.6377    0.9140   -1.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    0.8152   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708    0.8983    0.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5272    0.6134   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    0.5155    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    0.3175    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452    0.2223    1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    0.0325    1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -0.0685    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -0.2539    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460   -0.3831   -0.0040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5260    0.7112    0.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    0.8132   -0.8513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5126    1.7415   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857    2.0186   -1.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    2.3429    0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -0.5345   -1.1378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4342   -1.0980   -2.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -1.3581    0.1396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2183   -0.5539    1.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -1.6951    0.1744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1989   -2.5271   -0.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    0.0253   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    0.2176   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886    0.2944    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665    0.5583   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692    0.5875    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.2961    2.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297   -0.0377    2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -0.3281   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159    1.1750   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7057    3.3392    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705   -0.4152   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807   -1.7588   -2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952   -2.2899    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827   -0.6324    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -2.1755    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -2.5743   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -0.0508   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    0.2855   -1.4976 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 24  6  1  0
 21 11  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
 11 30  1  6
 13 31  1  6
 16 32  1  0
 17 33  1  6
 18 34  1  0
 19 35  1  6
 20 36  1  0
 21 37  1  1
 22 38  1  0
 23 39  1  0
 24 40  1  0
M  END

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   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   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0       5.335   1.540   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.334   2.310   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.000  12.320   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.334  10.010   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.001  10.010   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.667   7.700   0.000  0.00  0.00           H+0
CONECT    1    4    7                                                       
CONECT    2    5    7                                                       
CONECT    3    6    7   25                                                  
CONECT    4    1    8                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9   26                                                  
CONECT    7    1    2    3                                                  
CONECT    8    4    5   23                                                  
CONECT    9    6   16   17                                                  
CONECT   10   11   12   18   27                                             
CONECT   11   10   13   19   28                                             
CONECT   12   10   15   20   29                                             
CONECT   13   11   14   24   30                                             
CONECT   14   13   21   22                                                  
CONECT   15   12   23   24   31                                             
CONECT   16    9                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   14                                                            
CONECT   22   14                                                            
CONECT   23    8   15                                                       
CONECT   24   13   15                                                       
CONECT   25    3                                                            
CONECT   26    6                                                            
CONECT   27   10                                                            
CONECT   28   11                                                            
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   15                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0240550
HETATM    1  O1  UNL     1       7.638   0.914  -1.582  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.991   0.815  -0.515  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.671   0.898   0.701  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.527   0.613  -0.559  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.891   0.515   0.585  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.459   0.318   0.602  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.845   0.222   1.854  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.478   0.033   1.949  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.678  -0.069   0.830  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.656  -0.254   0.959  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.646  -0.383  -0.004  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.526   0.711   0.168  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.433   0.813  -0.851  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.513   1.742  -0.461  1.00  0.00           C  
HETATM   15  O5  UNL     1      -5.486   2.019  -1.221  1.00  0.00           O  
HETATM   16  O6  UNL     1      -4.480   2.343   0.780  1.00  0.00           O  
HETATM   17  C11 UNL     1      -4.106  -0.534  -1.138  1.00  0.00           C  
HETATM   18  O7  UNL     1      -3.434  -1.098  -2.216  1.00  0.00           O  
HETATM   19  C12 UNL     1      -3.901  -1.358   0.140  1.00  0.00           C  
HETATM   20  O8  UNL     1      -4.218  -0.554   1.237  1.00  0.00           O  
HETATM   21  C13 UNL     1      -2.424  -1.695   0.174  1.00  0.00           C  
HETATM   22  O9  UNL     1      -2.199  -2.527  -0.947  1.00  0.00           O  
HETATM   23  C14 UNL     1       1.283   0.025  -0.391  1.00  0.00           C  
HETATM   24  C15 UNL     1       2.668   0.218  -0.512  1.00  0.00           C  
HETATM   25  H1  UNL     1       8.489   0.294   0.779  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.067   0.558  -1.531  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.469   0.587   1.492  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.434   0.296   2.758  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.030  -0.038   2.945  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.306  -0.328  -1.055  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.916   1.175  -1.762  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.706   3.339   0.871  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.171  -0.415  -1.380  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.981  -1.759  -2.710  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.495  -2.290   0.116  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.483  -0.632   1.922  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.120  -2.175   1.113  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.199  -2.574  -1.066  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.679  -0.051  -1.276  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.100   0.285  -1.498  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5    5   26
CONECT    5    6   27
CONECT    6    7    7   24
CONECT    7    8   28
CONECT    8    9    9   29
CONECT    9   10   23
CONECT   10   11
CONECT   11   12   21   30
CONECT   12   13
CONECT   13   14   17   31
CONECT   14   15   15   16
CONECT   16   32
CONECT   17   18   19   33
CONECT   18   34
CONECT   19   20   21   35
CONECT   20   36
CONECT   21   22   37
CONECT   22   38
CONECT   23   24   24   39
CONECT   24   40
END

HMDB0240550
     RDKit          3D
p-Coumaric acid glucuronide
 40 41  0  0  0  0  0  0  0  0999 V2000
    7.6377    0.9140   -1.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    0.8152   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708    0.8983    0.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5272    0.6134   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    0.5155    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    0.3175    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452    0.2223    1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    0.0325    1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -0.0685    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -0.2539    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460   -0.3831   -0.0040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5260    0.7112    0.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    0.8132   -0.8513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5126    1.7415   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857    2.0186   -1.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    2.3429    0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -0.5345   -1.1378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4342   -1.0980   -2.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -1.3581    0.1396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2183   -0.5539    1.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -1.6951    0.1744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1989   -2.5271   -0.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    0.0253   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    0.2176   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886    0.2944    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665    0.5583   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692    0.5875    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.2961    2.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297   -0.0377    2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -0.3281   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159    1.1750   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7057    3.3392    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705   -0.4152   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807   -1.7588   -2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952   -2.2899    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827   -0.6324    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -2.1755    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -2.5743   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -0.0508   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    0.2855   -1.4976 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 24  6  1  0
 21 11  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
 11 30  1  6
 13 31  1  6
 16 32  1  0
 17 33  1  6
 18 34  1  0
 19 35  1  6
 20 36  1  0
 21 37  1  1
 22 38  1  0
 23 39  1  0
 24 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
p-Coumarate glucuronide	Generator

Chemical Formula

C₁₅H₁₆O₉

Average Molecular Weight

340.284

Monoisotopic Molecular Weight

340.079432095

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H16O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/b6-3+/t10-,11-,12+,13-,15+/m0/s1

InChI Key

SOKJXEKPKWKYKR-KPGYTNHDSA-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
Cinnamic acid or derivatives
Cinnamic acid
O-glycosyl compound
Styrene
Phenol ether
Phenoxy compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Pyran
Oxane
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Monosaccharide
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
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: HMDB0240550)

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	-0.2	ALOGPS
logP	-0.12	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	77.05 m³·mol⁻¹	ChemAxon
Polarizability	32.05 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]+	174.648	30932474
DeepCCS	[M-H]-	172.823	30932474
DeepCCS	[M-2H]-	206.233	30932474
DeepCCS	[M+Na]+	180.253	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
p-Coumaric acid glucuronide	[H]\C(=C(\[H])C1=CC=C(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1)C(O)=O	4856.2	Standard polar	33892256
p-Coumaric acid glucuronide	[H]\C(=C(\[H])C1=CC=C(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1)C(O)=O	2701.6	Standard non polar	33892256
p-Coumaric acid glucuronide	[H]\C(=C(\[H])C1=CC=C(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1)C(O)=O	2925.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
p-Coumaric acid glucuronide,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	3073.3	Semi standard non polar	33892256
p-Coumaric acid glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O)[C@H]1O	3048.5	Semi standard non polar	33892256
p-Coumaric acid glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(/C=C/C(=O)O)C=C2)O[C@H](C(=O)O)[C@H]1O	3041.2	Semi standard non polar	33892256
p-Coumaric acid glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(/C=C/C(=O)O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3050.0	Semi standard non polar	33892256
p-Coumaric acid glucuronide,1TMS,isomer #5	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1	3098.5	Semi standard non polar	33892256
p-Coumaric acid glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1	3055.0	Semi standard non polar	33892256
p-Coumaric acid glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	3060.9	Semi standard non polar	33892256
p-Coumaric acid glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3054.9	Semi standard non polar	33892256
p-Coumaric acid glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3053.6	Semi standard non polar	33892256
p-Coumaric acid glucuronide,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3064.5	Semi standard non polar	33892256
p-Coumaric acid glucuronide,2TMS,isomer #5	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	3057.9	Semi standard non polar	33892256
p-Coumaric acid glucuronide,2TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3051.6	Semi standard non polar	33892256
p-Coumaric acid glucuronide,2TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3044.1	Semi standard non polar	33892256
p-Coumaric acid glucuronide,2TMS,isomer #8	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@@H]1O[Si](C)(C)C	3037.6	Semi standard non polar	33892256
p-Coumaric acid glucuronide,2TMS,isomer #9	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	3050.5	Semi standard non polar	33892256
p-Coumaric acid glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	3012.3	Semi standard non polar	33892256
p-Coumaric acid glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	3005.9	Semi standard non polar	33892256
p-Coumaric acid glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	3000.0	Semi standard non polar	33892256
p-Coumaric acid glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	3008.5	Semi standard non polar	33892256
p-Coumaric acid glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3037.0	Semi standard non polar	33892256
p-Coumaric acid glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3059.5	Semi standard non polar	33892256
p-Coumaric acid glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3044.9	Semi standard non polar	33892256
p-Coumaric acid glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	3006.1	Semi standard non polar	33892256
p-Coumaric acid glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	3018.6	Semi standard non polar	33892256
p-Coumaric acid glucuronide,3TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(/C=C/C(=O)O)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3022.1	Semi standard non polar	33892256
p-Coumaric acid glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[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]2O)C=C1	3012.2	Semi standard non polar	33892256
p-Coumaric acid glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	3039.3	Semi standard non polar	33892256
p-Coumaric acid glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	3016.8	Semi standard non polar	33892256
p-Coumaric acid glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3077.2	Semi standard non polar	33892256
p-Coumaric acid glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	3011.8	Semi standard non polar	33892256
p-Coumaric acid glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[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]2O[Si](C)(C)C)C=C1	3075.6	Semi standard non polar	33892256
p-Coumaric acid glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	3376.8	Semi standard non polar	33892256
p-Coumaric acid glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O)[C@H]1O	3344.2	Semi standard non polar	33892256
p-Coumaric acid glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(/C=C/C(=O)O)C=C2)O[C@H](C(=O)O)[C@H]1O	3345.0	Semi standard non polar	33892256
p-Coumaric acid glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(/C=C/C(=O)O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3354.3	Semi standard non polar	33892256
p-Coumaric acid glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1	3363.6	Semi standard non polar	33892256
p-Coumaric acid glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1	3575.2	Semi standard non polar	33892256
p-Coumaric acid glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3582.0	Semi standard non polar	33892256
p-Coumaric acid glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3592.4	Semi standard non polar	33892256
p-Coumaric acid glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3595.1	Semi standard non polar	33892256
p-Coumaric acid glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3598.4	Semi standard non polar	33892256
p-Coumaric acid glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1	3577.7	Semi standard non polar	33892256
p-Coumaric acid glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3568.6	Semi standard non polar	33892256
p-Coumaric acid glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3557.2	Semi standard non polar	33892256
p-Coumaric acid glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	3566.4	Semi standard non polar	33892256
p-Coumaric acid glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	3576.2	Semi standard non polar	33892256
p-Coumaric acid glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[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]2O)C=C1	3791.0	Semi standard non polar	33892256
p-Coumaric acid glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3775.4	Semi standard non polar	33892256
p-Coumaric acid glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[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]2O)C=C1	3783.3	Semi standard non polar	33892256
p-Coumaric acid glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3784.3	Semi standard non polar	33892256
p-Coumaric acid glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3772.4	Semi standard non polar	33892256
p-Coumaric acid glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3807.7	Semi standard non polar	33892256
p-Coumaric acid glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3782.6	Semi standard non polar	33892256
p-Coumaric acid glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[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]2O)C=C1	3767.3	Semi standard non polar	33892256
p-Coumaric acid glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3788.2	Semi standard non polar	33892256
p-Coumaric acid glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C(/C=C/C(=O)O)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3755.7	Semi standard non polar	33892256
p-Coumaric acid glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[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]2O)C=C1	3938.7	Semi standard non polar	33892256
p-Coumaric acid glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C1	3978.5	Semi standard non polar	33892256
p-Coumaric acid glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C1	3945.3	Semi standard non polar	33892256
p-Coumaric acid glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)O)C=C2)[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	3976.7	Semi standard non polar	33892256
p-Coumaric acid glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C1	3950.7	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 - p-Coumaric acid glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaric 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 - p-Coumaric acid glucuronide 10V, Positive-QTOF	splash10-0002-0901000000-ec124b8847c7f7f755a5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaric acid glucuronide 20V, Positive-QTOF	splash10-0002-0911000000-18dd5e04cc6f0171cf42	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaric acid glucuronide 40V, Positive-QTOF	splash10-014i-0910000000-a2000289f22dfe01896b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaric acid glucuronide 10V, Negative-QTOF	splash10-014r-0904000000-06bb9373d6bdd7d72def	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaric acid glucuronide 20V, Negative-QTOF	splash10-014i-1931000000-59828a0df10abd9b1c82	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaric acid glucuronide 40V, Negative-QTOF	splash10-014i-0900000000-62b4cb1bd1445bb099dd	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

FDB093745

KNApSAcK ID

Not Available

Chemspider ID

57422696

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71314996

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 p-Coumaric acid glucuronide (HMDB0240550)

MOL for HMDB0240550 (p-Coumaric acid glucuronide)

3D MOL for HMDB0240550 (p-Coumaric acid glucuronide)

3D SDF for HMDB0240550 (p-Coumaric acid glucuronide)

3D-SDF for HMDB0240550 (p-Coumaric acid glucuronide)

PDB for HMDB0240550 (p-Coumaric acid glucuronide)

3D PDB for HMDB0240550 (p-Coumaric acid glucuronide)

SMILES for HMDB0240550 (p-Coumaric acid glucuronide)

INCHI for HMDB0240550 (p-Coumaric acid glucuronide)

Structure for HMDB0240550 (p-Coumaric acid glucuronide)

3D Structure for HMDB0240550 (p-Coumaric acid glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra