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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-07-16 16:52:41 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240371

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Hydroxyphenylpropionic acid glucuronide

Description

3-Hydroxyphenylpropionic acid glucuronide, also known as 3-(phenyl)propanoic acid-3’-O-glucuronide, belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 3-Hydroxyphenylpropionic acid glucuronide.

Structure

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


  Mrv1652310151921532D          

 29 30  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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  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
 10 25  1  1  0  0  0
 11 26  1  6  0  0  0
 12 27  1  6  0  0  0
 13 28  1  1  0  0  0
 15 29  1  1  0  0  0
M  END

HMDB0240371
     RDKit          3D
3-Hydroxyphenylpropionic acid glucuronide
 42 43  0  0  0  0  0  0  0  0999 V2000
    6.7966    1.2375   -1.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955    1.4022   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1898    2.1457    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188    0.8430    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    0.0941   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -0.5170   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485   -1.7982   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   -2.4006    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -1.7246    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -0.4468   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    0.2932   -0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -0.1594   -0.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5074   -0.2140   -1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -0.5374   -0.7789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5662   -1.3404   -1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154   -1.6724   -2.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339   -1.7428   -1.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233    0.7865   -0.4216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3715    0.6228    0.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886    1.6672    0.1180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6408    2.3285   -0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    0.8212    0.8478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8531    0.1928    1.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    0.1341   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5808    1.8008    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767    1.6879    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    0.1445    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    0.7961   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -0.7236   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824   -2.3515    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353   -3.4061    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -2.2604    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -1.1807    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504   -1.1381    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532   -2.5651   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021    1.2509   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789    0.2160    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    2.3962    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    3.2838   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    1.5266    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -0.6314    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948    1.1387   -1.0554 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  1  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  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  2  0
 24  6  1  0
 22 12  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  1
 14 34  1  1
 17 35  1  0
 18 36  1  6
 19 37  1  0
 20 38  1  1
 21 39  1  0
 22 40  1  1
 23 41  1  0
 24 42  1  0
M  END


  Mrv1652310151921532D          

 29 30  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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  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
 10 25  1  1  0  0  0
 11 26  1  6  0  0  0
 12 27  1  6  0  0  0
 13 28  1  1  0  0  0
 15 29  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240371

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-3,6,10-13,15,18-20H,4-5H2,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1

> <INCHI_KEY>
YFLHDBYZUJBQGB-DKBOKBLXSA-N

> <FORMULA>
C15H18O9

> <MOLECULAR_WEIGHT>
342.3

> <EXACT_MASS>
342.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.13792366002747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.19579610666666628

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.927707659067541

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.20927014815792

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267622461603

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
75.95930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240371
     RDKit          3D
3-Hydroxyphenylpropionic acid glucuronide
 42 43  0  0  0  0  0  0  0  0999 V2000
    6.7966    1.2375   -1.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955    1.4022   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1898    2.1457    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188    0.8430    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    0.0941   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -0.5170   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485   -1.7982   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   -2.4006    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -1.7246    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -0.4468   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    0.2932   -0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -0.1594   -0.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5074   -0.2140   -1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -0.5374   -0.7789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5662   -1.3404   -1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154   -1.6724   -2.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339   -1.7428   -1.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233    0.7865   -0.4216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3715    0.6228    0.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886    1.6672    0.1180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6408    2.3285   -0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    0.8212    0.8478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8531    0.1928    1.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    0.1341   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5808    1.8008    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767    1.6879    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    0.1445    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    0.7961   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -0.7236   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824   -2.3515    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353   -3.4061    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -2.2604    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -1.1807    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504   -1.1381    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532   -2.5651   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021    1.2509   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789    0.2160    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    2.3962    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    3.2838   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    1.5266    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -0.6314    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948    1.1387   -1.0554 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  1  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  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  2  0
 24  6  1  0
 22 12  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  1
 14 34  1  1
 17 35  1  0
 18 36  1  6
 19 37  1  0
 20 38  1  1
 21 39  1  0
 22 40  1  1
 23 41  1  0
 24 42  1  0
M  END

HEADER    PROTEIN                                 15-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    7                                                       
CONECT    3    1    8                                                       
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6    7    8                                                       
CONECT    7    2    4    6                                                  
CONECT    8    3    6   23                                                  
CONECT    9    5   16   17                                                  
CONECT   10   11   12   18   25                                             
CONECT   11   10   13   19   26                                             
CONECT   12   10   15   20   27                                             
CONECT   13   11   14   24   28                                             
CONECT   14   13   21   22                                                  
CONECT   15   12   23   24   29                                             
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   10                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   15                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0240371
HETATM    1  O1  UNL     1       6.797   1.238  -1.474  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.395   1.402  -0.299  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.190   2.146   0.563  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.119   0.843   0.211  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.464   0.094  -0.905  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.173  -0.517  -0.525  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.149  -1.798  -0.014  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.951  -2.401   0.353  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.738  -1.725   0.214  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.741  -0.447  -0.293  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.403   0.293  -0.464  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.657  -0.159  -0.151  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.507  -0.214  -1.292  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.765  -0.537  -0.779  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.566  -1.340  -1.693  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.115  -1.672  -2.808  1.00  0.00           O  
HETATM   17  O6  UNL     1      -5.834  -1.743  -1.335  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.423   0.787  -0.422  1.00  0.00           C  
HETATM   19  O7  UNL     1      -5.371   0.623   0.578  1.00  0.00           O  
HETATM   20  C13 UNL     1      -3.289   1.667   0.118  1.00  0.00           C  
HETATM   21  O8  UNL     1      -2.641   2.329  -0.908  1.00  0.00           O  
HETATM   22  C14 UNL     1      -2.268   0.821   0.848  1.00  0.00           C  
HETATM   23  O9  UNL     1      -2.853   0.193   1.919  1.00  0.00           O  
HETATM   24  C15 UNL     1       1.975   0.134  -0.655  1.00  0.00           C  
HETATM   25  H1  UNL     1       7.581   1.801   1.414  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.477   1.688   0.540  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.356   0.145   1.058  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.359   0.796  -1.776  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.146  -0.724  -1.210  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.082  -2.351   0.106  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.935  -3.406   0.753  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.145  -2.260   0.521  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.720  -1.181   0.261  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.650  -1.138   0.171  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.953  -2.565  -0.741  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.802   1.251  -1.332  1.00  0.00           H  
HETATM   37  H13 UNL     1      -6.179   0.216   0.146  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.688   2.396   0.852  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.885   3.284  -0.983  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.503   1.527   1.240  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.405  -0.631   2.197  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.995   1.139  -1.055  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7    7   24
CONECT    7    8   30
CONECT    8    9    9   31
CONECT    9   10   32
CONECT   10   11   24   24
CONECT   11   12
CONECT   12   13   22   33
CONECT   13   14
CONECT   14   15   18   34
CONECT   15   16   16   17
CONECT   17   35
CONECT   18   19   20   36
CONECT   19   37
CONECT   20   21   22   38
CONECT   21   39
CONECT   22   23   40
CONECT   23   41
CONECT   24   42
END

HMDB0240371
     RDKit          3D
3-Hydroxyphenylpropionic acid glucuronide
 42 43  0  0  0  0  0  0  0  0999 V2000
    6.7966    1.2375   -1.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955    1.4022   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1898    2.1457    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188    0.8430    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    0.0941   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -0.5170   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485   -1.7982   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   -2.4006    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -1.7246    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -0.4468   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    0.2932   -0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -0.1594   -0.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5074   -0.2140   -1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -0.5374   -0.7789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5662   -1.3404   -1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154   -1.6724   -2.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339   -1.7428   -1.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233    0.7865   -0.4216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3715    0.6228    0.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886    1.6672    0.1180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6408    2.3285   -0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    0.8212    0.8478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8531    0.1928    1.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    0.1341   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5808    1.8008    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767    1.6879    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    0.1445    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    0.7961   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -0.7236   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824   -2.3515    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353   -3.4061    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -2.2604    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -1.1807    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504   -1.1381    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532   -2.5651   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021    1.2509   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789    0.2160    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    2.3962    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    3.2838   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    1.5266    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -0.6314    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948    1.1387   -1.0554 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  1  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  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  2  0
 24  6  1  0
 22 12  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  1
 14 34  1  1
 17 35  1  0
 18 36  1  6
 19 37  1  0
 20 38  1  1
 21 39  1  0
 22 40  1  1
 23 41  1  0
 24 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Hydroxyphenylpropionate glucuronide	Generator
3-(2-Carboxyethyl)phenyl beta-D-glucopyranosiduronic acid	HMDB
3-(2-Carboxyethyl)phenyl β-D-glucopyranosiduronic acid	HMDB
3-(Hydroxyphenyl)propanoic acid glucuronide	HMDB
3-(Hydroxyphenyl)propanoic acid-O-glucuronide	HMDB
3-(Hydroxyphenyl)propionic acid glucuronide	HMDB
3-(Hydroxyphenyl)propionic acid-O-glucuronide	HMDB
3-(Phenyl)propanoic acid-3'-O-glucuronide	HMDB
3-(Phenyl)propanoic acid-3’-O-glucuronide	HMDB
3-(Phenyl)propionic acid-3'-O-glucuronide	HMDB
3-(Phenyl)propionic acid-3’-O-glucuronide	HMDB
3-Hydroxyphenylpropanoic acid glucuronide	HMDB
3-Hydroxyphenylpropanoic acid-O-glucuronide	HMDB
3-Hydroxyphenylpropionic acid-O-glucuronide	HMDB
3-Hydroxyphenylpropionic acid glucuronide	HMDB

Chemical Formula

C₁₅H₁₈O₉

Average Molecular Weight

342.3

Monoisotopic Molecular Weight

342.09508216

IUPAC Name

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

Traditional Name

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

CAS Registry Number

86321-27-9

SMILES

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

InChI Identifier

InChI=1S/C15H18O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-3,6,10-13,15,18-20H,4-5H2,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1

InChI Key

YFLHDBYZUJBQGB-DKBOKBLXSA-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
3-phenylpropanoic-acid
O-glycosyl compound
Phenoxy compound
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: HMDB0240371)

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	-0.21	ALOGPS
logP	-0.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.21	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	6	ChemAxon
Refractivity	75.96 m³·mol⁻¹	ChemAxon
Polarizability	32.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.838	30932474
DeepCCS	[M-H]-	177.442	30932474
DeepCCS	[M-2H]-	210.461	30932474
DeepCCS	[M+Na]+	185.807	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.51 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8223 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.98 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1186.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	227.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	87.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	85.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	292.0 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	338.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	439.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	676.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	346.6 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	1049.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	232.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	441.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	252.6 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	245.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxyphenylpropionic acid glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(CCC(O)=O)=C2)O[C@@H]([C@H]1O)C(O)=O	4572.0	Standard polar	33892256
3-Hydroxyphenylpropionic acid glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(CCC(O)=O)=C2)O[C@@H]([C@H]1O)C(O)=O	2869.1	Standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(CCC(O)=O)=C2)O[C@@H]([C@H]1O)C(O)=O	2931.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxyphenylpropionic acid glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(CCC(=O)O)=C2)O[C@H](C(=O)O)[C@H]1O	2830.0	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC(CCC(=O)O)=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2845.1	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,1TMS,isomer #3	C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1	2813.6	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@H]1O	2840.5	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	2839.2	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@@H]1O[Si](C)(C)C	2828.1	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2809.5	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	2777.8	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2806.1	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	2826.0	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,2TMS,isomer #5	C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	2777.7	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2801.7	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,2TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	2831.3	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1	2765.6	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,2TMS,isomer #9	C[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1	2773.4	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC(CCC(=O)O)=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	2841.5	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	2775.4	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2825.8	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	2775.1	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	2779.1	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	2772.3	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2831.0	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	2779.7	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	2784.4	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2844.9	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	2805.8	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2869.6	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	2818.3	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	2817.4	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	2844.2	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	2883.7	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(CCC(=O)O)=C2)O[C@H](C(=O)O)[C@H]1O	3084.8	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC(CCC(=O)O)=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3105.1	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1	3100.4	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@H]1O	3093.7	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3115.8	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	3295.6	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3330.9	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	3306.2	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3316.4	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3281.2	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	3315.2	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3332.8	Semi standard non polar	33892256
3-Hydroxyphenylpropionic 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=CC(CCC(=O)O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3295.9	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	3309.8	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	3304.2	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=CC(CCC(=O)O)=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3469.8	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	3506.5	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3490.3	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	3481.0	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	3496.4	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	3472.0	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3485.5	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	3513.3	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	3487.3	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3522.1	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	3640.5	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(CCC(=O)O)=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	3708.2	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	3646.0	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	3641.2	Semi standard non polar	33892256
3-Hydroxyphenylpropionic acid glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC(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)=C1	3686.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxyphenylpropionic acid glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxyphenylpropionic acid glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenylpropionic acid glucuronide 10V, Positive-QTOF	splash10-004j-0709000000-aa13049d1b79ccbf1e0c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenylpropionic acid glucuronide 20V, Positive-QTOF	splash10-056s-0469000000-e5b30327e5df3c34547e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenylpropionic acid glucuronide 40V, Positive-QTOF	splash10-0fc0-1920000000-bb4054d358de08dde609	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenylpropionic acid glucuronide 10V, Negative-QTOF	splash10-00r6-0619000000-e0b0d0f2adbecbd4caeb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenylpropionic acid glucuronide 20V, Negative-QTOF	splash10-014i-2922000000-9298f48525eb548c78d9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenylpropionic acid glucuronide 40V, Negative-QTOF	splash10-014i-0900000000-02b849486f67892f374e	2021-09-24	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

FDB093604

KNApSAcK ID

Not Available

Chemspider ID

162992

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

187486

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

Koistinen VM (2019). Effects of Food Processing and Gut Microbial Metabolism on Whole Grain Phytochemicals: A Metabolomics Approach. In Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510 (pp. 26-58). University of Eastern Finland. [ISBN:978-952-61-3088-0 ]

Showing metabocard for 3-Hydroxyphenylpropionic acid glucuronide (HMDB0240371)

MOL for HMDB0240371 (3-Hydroxyphenylpropionic acid glucuronide)

3D MOL for HMDB0240371 (3-Hydroxyphenylpropionic acid glucuronide)

3D SDF for HMDB0240371 (3-Hydroxyphenylpropionic acid glucuronide)

3D-SDF for HMDB0240371 (3-Hydroxyphenylpropionic acid glucuronide)

PDB for HMDB0240371 (3-Hydroxyphenylpropionic acid glucuronide)

3D PDB for HMDB0240371 (3-Hydroxyphenylpropionic acid glucuronide)

SMILES for HMDB0240371 (3-Hydroxyphenylpropionic acid glucuronide)

INCHI for HMDB0240371 (3-Hydroxyphenylpropionic acid glucuronide)

Structure for HMDB0240371 (3-Hydroxyphenylpropionic acid glucuronide)

3D Structure for HMDB0240371 (3-Hydroxyphenylpropionic acid glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra