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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 16:18:19 UTC

Update Date

2022-03-07 03:18:19 UTC

HMDB ID

HMDB0240548

Secondary Accession Numbers

None

Metabolite Identification

Common Name

O-Coumaric acid glucuronide

Description

O-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 O-Coumaric acid glucuronide.

Structure

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


  Mrv1652310111918182D          

 26 27  0  0  0  0            999 V2000
    2.1434    2.0625    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  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  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
    0.7145    2.0625    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
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  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
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23  8  1  0  0  0  0
 23 15  1  0  0  0  0
 24 13  1  0  0  0  0
 24 15  1  0  0  0  0
 25  5  1  0  0  0  0
 26  6  1  0  0  0  0
M  END

HMDB0240548
     RDKit          3D
O-Coumaric acid glucuronide
 40 41  0  0  0  0  0  0  0  0999 V2000
    2.4606    3.8183    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385    2.8626    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173    2.9485    1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852    1.6041    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607    0.5848    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771   -0.7165    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168   -1.6316   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -2.8920   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -3.2740   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -2.3936   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -1.0472   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -0.3682   -0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    0.3219    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -0.1992    1.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -0.1883    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515   -1.4516    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820   -1.5306    0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504   -2.5300    0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574    1.0384    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487    0.8864    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628    1.2719   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    2.5710   -0.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270    0.3347   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    0.9481   -2.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595    2.2233    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    1.5926    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    0.7937    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414   -1.3188   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -3.5463   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233   -4.2885   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -2.7337   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768    1.4247    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -0.1309    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003   -3.4968    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702    1.8954    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0789    1.5064   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421    1.1200   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.9548   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -0.6526   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    1.6887   -1.7411 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  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  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  6  1  0
 23 13  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 15 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
M  END


  Mrv1652310111918182D          

 26 27  0  0  0  0            999 V2000
    2.1434    2.0625    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  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  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
    0.7145    2.0625    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
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  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
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23  8  1  0  0  0  0
 23 15  1  0  0  0  0
 24 13  1  0  0  0  0
 24 15  1  0  0  0  0
 25  5  1  0  0  0  0
 26  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240548

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(=C([H])C1=CC=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O9/c16-9(17)6-5-7-3-1-2-4-8(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)/b6-5-

> <INCHI_KEY>
KRKMNGLGYXJMBZ-WAYWQWQTSA-N

> <FORMULA>
C15H16O9

> <MOLECULAR_WEIGHT>
340.284

> <EXACT_MASS>
340.079432095

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.63841585944691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.11527261699999967

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6255539852769023

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0088973415940914

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827032579636

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
77.05260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.10e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240548
     RDKit          3D
O-Coumaric acid glucuronide
 40 41  0  0  0  0  0  0  0  0999 V2000
    2.4606    3.8183    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385    2.8626    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173    2.9485    1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852    1.6041    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607    0.5848    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771   -0.7165    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168   -1.6316   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -2.8920   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -3.2740   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -2.3936   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -1.0472   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -0.3682   -0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    0.3219    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -0.1992    1.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -0.1883    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515   -1.4516    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820   -1.5306    0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504   -2.5300    0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574    1.0384    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487    0.8864    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628    1.2719   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    2.5710   -0.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270    0.3347   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    0.9481   -2.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595    2.2233    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    1.5926    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    0.7937    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414   -1.3188   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -3.5463   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233   -4.2885   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -2.7337   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768    1.4247    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -0.1309    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003   -3.4968    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702    1.8954    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0789    1.5064   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421    1.1200   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.9548   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -0.6526   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    1.6887   -1.7411 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  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  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  6  1  0
 23 13  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 15 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   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       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   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      -0.000   4.620   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   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334   3.850   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       2.667   7.700   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    7   25                                                  
CONECT    6    5    9   26                                                  
CONECT    7    3    5    8                                                  
CONECT    8    4    7   23                                                  
CONECT    9    6   16   17                                                  
CONECT   10   11   12   18                                                  
CONECT   11   10   13   19                                                  
CONECT   12   10   15   20                                                  
CONECT   13   11   14   24                                                  
CONECT   14   13   21   22                                                  
CONECT   15   12   23   24                                                  
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    5                                                            
CONECT   26    6                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0240548
HETATM    1  O1  UNL     1       2.461   3.818   1.698  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.139   2.863   1.300  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.517   2.949   1.240  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.485   1.604   0.878  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.161   0.585   0.458  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.777  -0.716   0.000  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.817  -1.632  -0.227  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.567  -2.892  -0.676  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.266  -3.274  -0.911  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.253  -2.394  -0.694  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.474  -1.047  -0.220  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.395  -0.368  -0.082  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.703   0.322   0.058  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.407  -0.199   1.181  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.757  -0.188   1.081  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.351  -1.452   0.601  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.582  -1.531   0.449  1.00  0.00           O  
HETATM   18  O6  UNL     1      -2.550  -2.530   0.325  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.357   1.038   0.453  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.749   0.886   0.412  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.763   1.272  -0.890  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.260   2.571  -0.944  1.00  0.00           O  
HETATM   23  C15 UNL     1      -1.627   0.335  -1.172  1.00  0.00           C  
HETATM   24  O9  UNL     1      -0.871   0.948  -2.202  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.060   2.223   1.728  1.00  0.00           H  
HETATM   26  H2  UNL     1       1.439   1.593   0.966  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.271   0.794   0.452  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.841  -1.319  -0.035  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.405  -3.546  -0.830  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.123  -4.289  -1.267  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.254  -2.734  -0.890  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.677   1.425   0.328  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.118  -0.131   2.173  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.800  -3.497   0.571  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.170   1.895   1.154  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.079   1.506  -0.298  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.542   1.120  -1.676  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.063   2.955  -0.061  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.892  -0.653  -1.528  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.384   1.689  -1.741  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   11
CONECT    7    8   28
CONECT    8    9    9   29
CONECT    9   10   30
CONECT   10   11   11   31
CONECT   11   12
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
END

HMDB0240548
     RDKit          3D
O-Coumaric acid glucuronide
 40 41  0  0  0  0  0  0  0  0999 V2000
    2.4606    3.8183    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385    2.8626    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173    2.9485    1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852    1.6041    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607    0.5848    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771   -0.7165    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168   -1.6316   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -2.8920   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -3.2740   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -2.3936   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -1.0472   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -0.3682   -0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    0.3219    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -0.1992    1.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -0.1883    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515   -1.4516    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820   -1.5306    0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504   -2.5300    0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574    1.0384    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487    0.8864    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628    1.2719   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    2.5710   -0.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270    0.3347   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    0.9481   -2.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595    2.2233    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    1.5926    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    0.7937    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414   -1.3188   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -3.5463   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233   -4.2885   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -2.7337   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768    1.4247    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -0.1309    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003   -3.4968    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702    1.8954    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0789    1.5064   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421    1.1200   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.9548   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -0.6526   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    1.6887   -1.7411 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  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  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  6  1  0
 23 13  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 15 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 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
O-Coumarate glucuronide	Generator
6-[2-(2-Carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₁₅H₁₆O₉

Average Molecular Weight

340.284

Monoisotopic Molecular Weight

340.079432095

IUPAC Name

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

Traditional Name

6-{2-[(1Z)-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=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C15H16O9/c16-9(17)6-5-7-3-1-2-4-8(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)/b6-5-

InChI Key

KRKMNGLGYXJMBZ-WAYWQWQTSA-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
Hexose monosaccharide
Coumaric acid or derivatives
Coumaric acid
Cinnamic acid or derivatives
Cinnamic acid
O-glycosyl compound
Phenoxy compound
Styrene
Phenol ether
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: HMDB0240548)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240548)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0240548)

Tea

Tea products (HMDB: HMDB0240548)

Fat and oil

Olive oil (HMDB: HMDB0240548)

Fruit

Fruits (HMDB: HMDB0240548)

Vegetable

Vegetables (HMDB: HMDB0240548)

Legumes (HMDB: HMDB0240548)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240548)

Nut

Nuts (HMDB: HMDB0240548)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240548)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.26	ALOGPS
logP	-0.12	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.01	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	31.64 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]+	174.277	30932474
DeepCCS	[M-H]-	171.919	30932474
DeepCCS	[M-2H]-	206.15	30932474
DeepCCS	[M+Na]+	181.377	30932474
AllCCS	[M+H]+	177.2	32859911
AllCCS	[M+H-H2O]+	174.2	32859911
AllCCS	[M+NH4]+	180.0	32859911
AllCCS	[M+Na]+	180.8	32859911
AllCCS	[M-H]-	173.5	32859911
AllCCS	[M+Na-2H]-	173.3	32859911
AllCCS	[M+HCOO]-	173.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.67 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8916 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.42 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1317.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	233.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	81.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	87.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	288.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	312.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	475.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	682.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	318.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1027.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	212.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	237.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	468.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	260.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	144.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
O-Coumaric acid glucuronide	[H]C(=C([H])C1=CC=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O	4634.6	Standard polar	33892256
O-Coumaric acid glucuronide	[H]C(=C([H])C1=CC=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O	2885.9	Standard non polar	33892256
O-Coumaric acid glucuronide	[H]C(=C([H])C1=CC=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O	2918.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
O-Coumaric acid glucuronide,1TMS,isomer #1	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=CC=C2C=CC(=O)O)C(O)C1O	3061.1	Semi standard non polar	33892256
O-Coumaric acid glucuronide,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(OC2=CC=CC=C2C=CC(=O)O)OC(C(=O)O)C1O	3052.2	Semi standard non polar	33892256
O-Coumaric acid glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC=CC=C2C=CC(=O)O)OC(C(=O)O)C(O)C1O	3075.8	Semi standard non polar	33892256
O-Coumaric acid glucuronide,1TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C=CC(=O)O)C(O)C(O)C1O	3067.9	Semi standard non polar	33892256
O-Coumaric acid glucuronide,1TMS,isomer #5	C[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	3134.0	Semi standard non polar	33892256
O-Coumaric acid glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C=CC(=O)O)C(O)C(O)C1O[Si](C)(C)C	3000.4	Semi standard non polar	33892256
O-Coumaric acid glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	3020.3	Semi standard non polar	33892256
O-Coumaric acid glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	3045.5	Semi standard non polar	33892256
O-Coumaric acid glucuronide,2TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC=CC=C2C=CC(=O)O)OC(C(=O)O)C(O[Si](C)(C)C)C1O	3025.6	Semi standard non polar	33892256
O-Coumaric acid glucuronide,2TMS,isomer #4	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=CC=C2C=CC(=O)O)C(O)C1O[Si](C)(C)C	3022.9	Semi standard non polar	33892256
O-Coumaric acid glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC=CC=C2C=CC(=O)O)OC(C(=O)O)C(O)C1O[Si](C)(C)C	3027.4	Semi standard non polar	33892256
O-Coumaric acid glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	3056.3	Semi standard non polar	33892256
O-Coumaric acid glucuronide,2TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C=CC(=O)O)C(O)C(O[Si](C)(C)C)C1O	2987.4	Semi standard non polar	33892256
O-Coumaric acid glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	3057.2	Semi standard non polar	33892256
O-Coumaric acid glucuronide,2TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C=CC(=O)O)C(O[Si](C)(C)C)C(O)C1O	3005.2	Semi standard non polar	33892256
O-Coumaric acid glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2975.6	Semi standard non polar	33892256
O-Coumaric acid glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2984.4	Semi standard non polar	33892256
O-Coumaric acid glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C=CC(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3000.0	Semi standard non polar	33892256
O-Coumaric acid glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C=CC(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2969.6	Semi standard non polar	33892256
O-Coumaric acid glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3017.7	Semi standard non polar	33892256
O-Coumaric acid glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3038.5	Semi standard non polar	33892256
O-Coumaric acid glucuronide,3TMS,isomer #6	C[Si](C)(C)OC1C(OC2=CC=CC=C2C=CC(=O)O)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3042.8	Semi standard non polar	33892256
O-Coumaric acid glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3023.2	Semi standard non polar	33892256
O-Coumaric acid glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C=CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2987.6	Semi standard non polar	33892256
O-Coumaric acid glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2968.4	Semi standard non polar	33892256
O-Coumaric acid glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2949.2	Semi standard non polar	33892256
O-Coumaric acid glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2991.4	Semi standard non polar	33892256
O-Coumaric acid glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C=CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3004.7	Semi standard non polar	33892256
O-Coumaric acid glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2997.6	Semi standard non polar	33892256
O-Coumaric acid glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2958.4	Semi standard non polar	33892256
O-Coumaric acid glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2966.2	Semi standard non polar	33892256
O-Coumaric acid glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=CC=C2C=CC(=O)O)C(O)C1O	3320.2	Semi standard non polar	33892256
O-Coumaric acid glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=CC=CC=C2C=CC(=O)O)OC(C(=O)O)C1O	3326.6	Semi standard non polar	33892256
O-Coumaric acid glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC=C2C=CC(=O)O)OC(C(=O)O)C(O)C1O	3341.7	Semi standard non polar	33892256
O-Coumaric acid glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C=CC(=O)O)C(O)C(O)C1O	3333.7	Semi standard non polar	33892256
O-Coumaric acid glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	3396.7	Semi standard non polar	33892256
O-Coumaric acid glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C=CC(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3495.0	Semi standard non polar	33892256
O-Coumaric acid glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3510.7	Semi standard non polar	33892256
O-Coumaric acid glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3544.9	Semi standard non polar	33892256
O-Coumaric acid glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC=C2C=CC(=O)O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3504.3	Semi standard non polar	33892256
O-Coumaric acid glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=CC=C2C=CC(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3496.1	Semi standard non polar	33892256
O-Coumaric acid glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC=C2C=CC(=O)O)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3513.6	Semi standard non polar	33892256
O-Coumaric acid glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3555.0	Semi standard non polar	33892256
O-Coumaric acid glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C=CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3492.2	Semi standard non polar	33892256
O-Coumaric acid glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3553.8	Semi standard non polar	33892256
O-Coumaric acid glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C=CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3491.8	Semi standard non polar	33892256
O-Coumaric acid glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3660.2	Semi standard non polar	33892256
O-Coumaric acid glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3659.3	Semi standard non polar	33892256
O-Coumaric acid glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C=CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3664.1	Semi standard non polar	33892256
O-Coumaric acid glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C=CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3644.3	Semi standard non polar	33892256
O-Coumaric acid glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3693.6	Semi standard non polar	33892256
O-Coumaric acid glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3708.8	Semi standard non polar	33892256
O-Coumaric acid glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC=C2C=CC(=O)O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3659.9	Semi standard non polar	33892256
O-Coumaric acid glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3709.5	Semi standard non polar	33892256
O-Coumaric acid glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C=CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3654.6	Semi standard non polar	33892256
O-Coumaric acid glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3672.2	Semi standard non polar	33892256
O-Coumaric acid glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3834.6	Semi standard non polar	33892256
O-Coumaric acid glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3871.0	Semi standard non polar	33892256
O-Coumaric acid glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC=C2C=CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3803.4	Semi standard non polar	33892256
O-Coumaric acid glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3849.3	Semi standard non polar	33892256
O-Coumaric acid glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3830.7	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 - O-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 - O-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 - O-Coumaric acid glucuronide 10V, Negative-QTOF	splash10-01dj-0797000000-489e07720694ae9ff2e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Coumaric acid glucuronide 20V, Negative-QTOF	splash10-00kr-2915000000-831fa5c950ca141a41cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Coumaric acid glucuronide 40V, Negative-QTOF	splash10-0gb9-4910000000-ff07f84071dbf3fa11ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Coumaric acid glucuronide 10V, Positive-QTOF	splash10-05i4-0926000000-1504983bae368923cbaa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Coumaric acid glucuronide 20V, Positive-QTOF	splash10-0072-0495000000-a93f47c249f6d81da6ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Coumaric acid glucuronide 40V, Positive-QTOF	splash10-014i-0910000000-e74d06bf1ab317f0d38e	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

FDB093743

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

131837805

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 O-Coumaric acid glucuronide (HMDB0240548)

MOL for HMDB0240548 (O-Coumaric acid glucuronide)

3D MOL for HMDB0240548 (O-Coumaric acid glucuronide)

3D SDF for HMDB0240548 (O-Coumaric acid glucuronide)

3D-SDF for HMDB0240548 (O-Coumaric acid glucuronide)

PDB for HMDB0240548 (O-Coumaric acid glucuronide)

3D PDB for HMDB0240548 (O-Coumaric acid glucuronide)

SMILES for HMDB0240548 (O-Coumaric acid glucuronide)

INCHI for HMDB0240548 (O-Coumaric acid glucuronide)

Structure for HMDB0240548 (O-Coumaric acid glucuronide)

3D Structure for HMDB0240548 (O-Coumaric acid glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra