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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-10-07 19:15:09 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240446

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,4-Dihydroxyphenylvaleric acid 4 glucuronide

Description

3,4-Dihydroxyphenylvaleric acid 4 glucuronide belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Based on a literature review very few articles have been published on 3,4-Dihydroxyphenylvaleric acid 4 glucuronide.

Structure

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

  Mrv1652310071921152D          

 32 33  0  0  1  0            999 V2000
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    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
   -2.8579    6.6000    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
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    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
    5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  6  0  0  0
 17 14  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 20 11  1  0  0  0  0
 12 21  1  1  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  2  0  0  0  0
 25 16  1  0  0  0  0
 26 10  1  0  0  0  0
 17 26  1  1  0  0  0
 27 15  1  0  0  0  0
 27 17  1  0  0  0  0
 12 28  1  6  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 15 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END

HMDB0240446
     RDKit          3D
3,4-Dihydroxyphenylvaleric acid 4 glucuronide
 49 50  0  0  0  0  0  0  0  0999 V2000
    5.5187    1.2893    2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715    0.1892    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450   -0.7459    2.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871   -0.1502    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.9906   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505    0.6297   -1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -0.5461   -2.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -0.4045   -1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    0.1345   -2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    0.2371   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -0.1801   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882   -0.0771    0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    0.4216   -0.4528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6062   -0.6114   -0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509   -0.2559    0.0293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7111   -1.4680    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -2.5827   -0.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0431   -1.4132    0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646    0.2901    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223   -0.6901    2.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    0.9880    1.7513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6153   -0.0217    2.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    1.5886    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    2.3465   -0.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885   -0.7153    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -1.1342    1.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.8191   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8582   -0.5782    3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045   -1.1198    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930   -0.2475   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879    1.8974   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217    1.1950    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    1.5016   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376    0.3605   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595   -0.7277   -3.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -1.4483   -1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    0.4700   -3.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935    0.6736   -2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.7714   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609    0.4592   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6941   -1.9979   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401    1.0794    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371   -0.2197    3.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    1.7289    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -0.7021    2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    2.1950    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263    2.5355   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -1.5364    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -1.2561    0.3177 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  1  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 25  1  0
 25 26  1  0
 25 27  2  0
 27  8  1  0
 23 13  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  6
 15 40  1  6
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  1
 22 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
 27 49  1  0
M  END

  Mrv1652310071921152D          

 32 33  0  0  1  0            999 V2000
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    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
   -2.8579    6.6000    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
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    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
    5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  6  0  0  0
 17 14  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 20 11  1  0  0  0  0
 12 21  1  1  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  2  0  0  0  0
 25 16  1  0  0  0  0
 26 10  1  0  0  0  0
 17 26  1  1  0  0  0
 27 15  1  0  0  0  0
 27 17  1  0  0  0  0
 12 28  1  6  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 15 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0240446

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(OC2=C(O)C=C(CCCCC(O)=O)C=C2)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O10/c18-9-7-8(3-1-2-4-11(19)20)5-6-10(9)26-17-14(23)12(21)13(22)15(27-17)16(24)25/h5-7,12-15,17-18,21-23H,1-4H2,(H,19,20)(H,24,25)/t12-,13?,14?,15-,17+/m1/s1

> <INCHI_KEY>
UGIYSEJJABCPSW-NQKOESPWSA-N

> <FORMULA>
C17H22O10

> <MOLECULAR_WEIGHT>
386.353

> <EXACT_MASS>
386.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.49246335182537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4R,6R)-6-[4-(4-carboxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.38977590166666665

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.067036376562586

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0473598731156906

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279752750146

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
87.1422

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,6R)-6-[4-(4-carboxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240446
     RDKit          3D
3,4-Dihydroxyphenylvaleric acid 4 glucuronide
 49 50  0  0  0  0  0  0  0  0999 V2000
    5.5187    1.2893    2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715    0.1892    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450   -0.7459    2.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871   -0.1502    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.9906   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505    0.6297   -1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -0.5461   -2.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -0.4045   -1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    0.1345   -2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    0.2371   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -0.1801   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882   -0.0771    0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    0.4216   -0.4528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6062   -0.6114   -0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509   -0.2559    0.0293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7111   -1.4680    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -2.5827   -0.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0431   -1.4132    0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646    0.2901    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223   -0.6901    2.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    0.9880    1.7513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6153   -0.0217    2.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    1.5886    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    2.3465   -0.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885   -0.7153    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -1.1342    1.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.8191   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8582   -0.5782    3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045   -1.1198    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930   -0.2475   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879    1.8974   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217    1.1950    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    1.5016   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376    0.3605   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595   -0.7277   -3.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -1.4483   -1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    0.4700   -3.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935    0.6736   -2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.7714   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609    0.4592   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6941   -1.9979   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401    1.0794    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371   -0.2197    3.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    1.7289    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -0.7021    2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    2.1950    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263    2.5355   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -1.5364    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -1.2561    0.3177 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  1  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 25  1  0
 25 26  1  0
 25 27  2  0
 27  8  1  0
 23 13  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  6
 15 40  1  6
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  1
 22 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
 27 49  1  0
M  END

HEADER    PROTEIN                                 07-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-OCT-19         0                                  
HETATM    1  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -8.002  12.320   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.668  10.010   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336  16.170   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  14.630   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668  14.630   0.000  0.00  0.00           O+0
HETATM   28  H   UNK     0       8.002  10.780   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       9.336  13.090   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.001  13.090   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.668  13.090   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.335  15.400   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    8                                                       
CONECT    4    2   11                                                       
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7    8    9                                                       
CONECT    8    3    5    7                                                  
CONECT    9    7   10   18                                                  
CONECT   10    6    9   26                                                  
CONECT   11    4   19   20                                                  
CONECT   12   13   14   21   28                                             
CONECT   13   12   15   22   29                                             
CONECT   14   12   17   23   30                                             
CONECT   15   13   16   27   31                                             
CONECT   16   15   24   25                                                  
CONECT   17   14   26   27   32                                             
CONECT   18    9                                                            
CONECT   19   11                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   16                                                            
CONECT   25   16                                                            
CONECT   26   10   17                                                       
CONECT   27   15   17                                                       
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   17                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0240446
HETATM    1  O1  UNL     1       5.519   1.289   2.021  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.872   0.189   1.524  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.545  -0.746   2.298  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.587  -0.150   0.110  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.849   0.991  -0.566  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.550   0.630  -1.997  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.660  -0.546  -2.177  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.305  -0.405  -1.619  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.255   0.135  -2.351  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.013   0.237  -1.766  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.251  -0.180  -0.487  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.488  -0.077   0.076  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.678   0.422  -0.453  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.606  -0.611  -0.400  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.851  -0.256   0.029  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.711  -1.468   0.042  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.244  -2.583  -0.309  1.00  0.00           O  
HETATM   18  O6  UNL     1      -7.043  -1.413   0.438  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.865   0.290   1.446  1.00  0.00           C  
HETATM   20  O7  UNL     1      -5.122  -0.690   2.387  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.533   0.988   1.751  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.615  -0.022   2.059  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.087   1.589   0.434  1.00  0.00           C  
HETATM   24  O9  UNL     1      -4.104   2.346  -0.120  1.00  0.00           O  
HETATM   25  C16 UNL     1       0.788  -0.715   0.241  1.00  0.00           C  
HETATM   26  O10 UNL     1       0.540  -1.134   1.531  1.00  0.00           O  
HETATM   27  C17 UNL     1       2.053  -0.819  -0.338  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.858  -0.578   3.242  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.105  -1.120   0.034  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.593  -0.248  -0.394  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.488   1.897  -0.595  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.922   1.195   0.015  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.197   1.502  -2.586  1.00  0.00           H  
HETATM   34  H7  UNL     1       5.538   0.361  -2.465  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.560  -0.728  -3.265  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.114  -1.448  -1.716  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.407   0.470  -3.352  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.793   0.674  -2.406  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.532   0.771  -1.488  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.361   0.459  -0.681  1.00  0.00           H  
HETATM   41  H14 UNL     1      -7.694  -1.998  -0.047  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.640   1.079   1.504  1.00  0.00           H  
HETATM   43  H16 UNL     1      -5.337  -0.220   3.238  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.638   1.729   2.549  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.021  -0.702   2.636  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.152   2.195   0.573  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.926   2.535  -1.071  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.208  -1.536   2.155  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.796  -1.256   0.318  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9    9   27
CONECT    9   10   37
CONECT   10   11   11   38
CONECT   11   12   25
CONECT   12   13
CONECT   13   14   23   39
CONECT   14   15
CONECT   15   16   19   40
CONECT   16   17   17   18
CONECT   18   41
CONECT   19   20   21   42
CONECT   20   43
CONECT   21   22   23   44
CONECT   22   45
CONECT   23   24   46
CONECT   24   47
CONECT   25   26   27   27
CONECT   26   48
CONECT   27   49
END

HMDB0240446
     RDKit          3D
3,4-Dihydroxyphenylvaleric acid 4 glucuronide
 49 50  0  0  0  0  0  0  0  0999 V2000
    5.5187    1.2893    2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715    0.1892    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450   -0.7459    2.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871   -0.1502    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.9906   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505    0.6297   -1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -0.5461   -2.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -0.4045   -1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    0.1345   -2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    0.2371   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -0.1801   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882   -0.0771    0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    0.4216   -0.4528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6062   -0.6114   -0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509   -0.2559    0.0293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7111   -1.4680    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -2.5827   -0.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0431   -1.4132    0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646    0.2901    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223   -0.6901    2.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    0.9880    1.7513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6153   -0.0217    2.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    1.5886    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    2.3465   -0.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885   -0.7153    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -1.1342    1.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.8191   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8582   -0.5782    3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045   -1.1198    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930   -0.2475   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879    1.8974   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217    1.1950    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    1.5016   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376    0.3605   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595   -0.7277   -3.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -1.4483   -1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    0.4700   -3.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935    0.6736   -2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.7714   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609    0.4592   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6941   -1.9979   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401    1.0794    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371   -0.2197    3.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    1.7289    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -0.7021    2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    2.1950    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263    2.5355   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -1.5364    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -1.2561    0.3177 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  1  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 25  1  0
 25 26  1  0
 25 27  2  0
 27  8  1  0
 23 13  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  6
 15 40  1  6
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  1
 22 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
 27 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4-Dihydroxyphenylvalerate 4 glucuronide	Generator
(2R,4R,6R)-6-[4-(4-Carboxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₁₇H₂₂O₁₀

Average Molecular Weight

386.353

Monoisotopic Molecular Weight

386.121296908

IUPAC Name

(2R,4R,6R)-6-[4-(4-carboxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2R,4R,6R)-6-[4-(4-carboxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@]1(OC2=C(O)C=C(CCCCC(O)=O)C=C2)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O

InChI Identifier

InChI=1S/C17H22O10/c18-9-7-8(3-1-2-4-11(19)20)5-6-10(9)26-17-14(23)12(21)13(22)15(27-17)16(24)25/h5-7,12-15,17-18,21-23H,1-4H2,(H,19,20)(H,24,25)/t12-,13?,14?,15-,17+/m1/s1

InChI Key

UGIYSEJJABCPSW-NQKOESPWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Phenoxy compound
Medium-chain fatty acid
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Hydroxy fatty acid
Heterocyclic fatty acid
Beta-hydroxy acid
Fatty acyl
Fatty 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 oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0240446)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240446)

Tea

Tea products (HMDB: HMDB0240446)

Nut

Nuts (HMDB: HMDB0240446)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240446)

Fruit

Berries (HMDB: HMDB0240446)

Pome

Apple (HMDB: HMDB0240446)

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	0.58	ALOGPS
logP	0.39	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	87.14 m³·mol⁻¹	ChemAxon
Polarizability	37.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	185.314	30932474
DeepCCS	[M-H]-	182.918	30932474
DeepCCS	[M-2H]-	216.322	30932474
DeepCCS	[M+Na]+	192.585	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxyphenylvaleric acid 4 glucuronide	[H][C@]1(OC2=C(O)C=C(CCCCC(O)=O)C=C2)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O	4930.7	Standard polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide	[H][C@]1(OC2=C(O)C=C(CCCCC(O)=O)C=C2)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O	3193.1	Standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide	[H][C@]1(OC2=C(O)C=C(CCCCC(O)=O)C=C2)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O	3316.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,1TMS,isomer #1	C[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC=C1O[C@H]1O[C@@H](C(=O)O)C(O)[C@@H](O)C1O	3328.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O)C(O)=C1	3299.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O)C(O)[C@H](O)C1O	3285.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,1TMS,isomer #4	C[Si](C)(C)OC1[C@@H](O)C(O)[C@@H](OC2=CC=C(CCCCC(=O)O)C=C2O)O[C@H]1C(=O)O	3326.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,1TMS,isomer #5	C[Si](C)(C)O[C@H]1C(O)[C@@H](OC2=CC=C(CCCCC(=O)O)C=C2O)O[C@@H](C(=O)O)C1O	3308.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,1TMS,isomer #6	C[Si](C)(C)OC1[C@@H](OC2=CC=C(CCCCC(=O)O)C=C2O)O[C@@H](C(=O)O)C(O)[C@H]1O	3339.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O)C(O[Si](C)(C)C)=C1	3232.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O)C(O[Si](C)(C)C)[C@H](O)C1O	3254.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O)C(O)[C@H](O[Si](C)(C)C)C1O	3243.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TMS,isomer #12	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O)C(O)[C@H](O)C1O[Si](C)(C)C	3266.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TMS,isomer #13	C[Si](C)(C)OC1[C@@H](O[Si](C)(C)C)C(O)[C@@H](OC2=CC=C(CCCCC(=O)O)C=C2O)O[C@H]1C(=O)O	3303.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TMS,isomer #14	C[Si](C)(C)OC1[C@@H](OC2=CC=C(CCCCC(=O)O)C=C2O)O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@H]1O	3303.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TMS,isomer #15	C[Si](C)(C)OC1[C@@H](OC2=CC=C(CCCCC(=O)O)C=C2O)O[C@@H](C(=O)O)C(O)[C@H]1O[Si](C)(C)C	3306.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O[Si](C)(C)C)C(O)[C@H](O)C1O	3255.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TMS,isomer #3	C[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC=C1O[C@H]1O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O)C1O	3300.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TMS,isomer #4	C[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC=C1O[C@H]1O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C)C1O	3288.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC=C1O[C@H]1O[C@@H](C(=O)O)C(O)[C@@H](O)C1O[Si](C)(C)C	3305.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O)C2O)C(O)=C1	3180.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TMS,isomer #7	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O)C2O)C(O)=C1	3238.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C)C2O)C(O)=C1	3237.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TMS,isomer #9	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O[Si](C)(C)C)C(O)=C1	3238.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O)C2O)C(O[Si](C)(C)C)=C1	3152.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TMS,isomer #10	C[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC=C1O[C@H]1O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3255.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TMS,isomer #11	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C2O)C(O)=C1	3170.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TMS,isomer #12	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C2O)C(O)=C1	3148.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TMS,isomer #13	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O)C2O[Si](C)(C)C)C(O)=C1	3163.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TMS,isomer #14	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O)C(O)=C1	3207.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TMS,isomer #15	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O)C2O[Si](C)(C)C)C(O)=C1	3212.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TMS,isomer #16	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	3200.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	3236.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	3247.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3243.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O)C2O)C(O[Si](C)(C)C)=C1	3194.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TMS,isomer #20	C[Si](C)(C)OC1[C@@H](OC2=CC=C(CCCCC(=O)O)C=C2O)O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3282.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	3187.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3191.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C1O	3227.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C1O	3200.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O[Si](C)(C)C)C(O)[C@H](O)C1O[Si](C)(C)C	3235.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC=C1O[C@H]1O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O	3259.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TMS,isomer #9	C[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC=C1O[C@H]1O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C	3255.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C2O)C(O[Si](C)(C)C)=C1	3155.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TMS,isomer #10	C[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC=C1O[C@H]1O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3236.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O)C(O)=C1	3164.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TMS,isomer #12	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C2O[Si](C)(C)C)C(O)=C1	3178.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TMS,isomer #13	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	3155.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TMS,isomer #14	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	3180.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3228.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	3145.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3157.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	3185.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3183.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3170.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	3211.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	3227.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3218.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	3165.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3179.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3159.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3169.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3214.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,5TMS,isomer #6	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	3175.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3182.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC=C1O[C@H]1O[C@@H](C(=O)O)C(O)[C@@H](O)C1O	3585.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O)C(O)=C1	3576.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O)C(O)[C@H](O)C1O	3566.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1[C@@H](O)C(O)[C@@H](OC2=CC=C(CCCCC(=O)O)C=C2O)O[C@H]1C(=O)O	3592.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1C(O)[C@@H](OC2=CC=C(CCCCC(=O)O)C=C2O)O[C@@H](C(=O)O)C1O	3564.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC=C(CCCCC(=O)O)C=C2O)O[C@@H](C(=O)O)C(O)[C@H]1O	3605.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3754.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	3761.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	3724.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	3774.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H](OC2=CC=C(CCCCC(=O)O)C=C2O)O[C@H]1C(=O)O	3741.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC=C(CCCCC(=O)O)C=C2O)O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O	3793.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC=C(CCCCC(=O)O)C=C2O)O[C@@H](C(=O)O)C(O)[C@H]1O[Si](C)(C)C(C)(C)C	3744.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C1O	3748.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC=C1O[C@H]1O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O	3763.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC=C1O[C@H]1O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O	3727.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC=C1O[C@H]1O[C@@H](C(=O)O)C(O)[C@@H](O)C1O[Si](C)(C)C(C)(C)C	3771.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)C2O)C(O)=C1	3718.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O)C(O)=C1	3758.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	3742.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3762.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3889.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC=C1O[C@H]1O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3903.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O)C(O)=C1	3880.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	3862.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3878.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	3890.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3914.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3894.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O	3904.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C	3951.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3910.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3919.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC=C(CCCCC(=O)O)C=C2O)O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3910.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3916.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3920.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	3922.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	3894.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	3932.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC=C1O[C@H]1O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1O	3904.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC=C1O[C@H]1O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O[Si](C)(C)C(C)(C)C	3936.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	4055.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC=C1O[C@H]1O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4084.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	4008.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	4062.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	4006.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	4031.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4089.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	4036.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4052.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	4062.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4082.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[C@H]2O[C@@H](C(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4054.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4069.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4122.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 4 glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(CCCCC(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4076.6	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 - 3,4-Dihydroxyphenylvaleric acid 4 glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylvaleric acid 4 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 - 3,4-Dihydroxyphenylvaleric acid 4 glucuronide 10V, Positive-QTOF	splash10-0gy6-0839000000-51efe1e32bd4ce23ab82	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylvaleric acid 4 glucuronide 20V, Positive-QTOF	splash10-00ko-0917000000-e9c69f1b19b44fb2a1ee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylvaleric acid 4 glucuronide 40V, Positive-QTOF	splash10-0002-0900000000-61caccc1dbab0abb016c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylvaleric acid 4 glucuronide 10V, Negative-QTOF	splash10-00kr-0009000000-e809cc35b863e03a0134	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylvaleric acid 4 glucuronide 20V, Negative-QTOF	splash10-0a4r-9758000000-3a70fbe9694ae2d6ac47	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylvaleric acid 4 glucuronide 40V, Negative-QTOF	splash10-052u-2920000000-6233b251fb6024aaa126	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB093618

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

156960866

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3,4-Dihydroxyphenylvaleric acid 4 glucuronide (HMDB0240446)

MOL for HMDB0240446 (3,4-Dihydroxyphenylvaleric acid 4 glucuronide)

3D MOL for HMDB0240446 (3,4-Dihydroxyphenylvaleric acid 4 glucuronide)

3D SDF for HMDB0240446 (3,4-Dihydroxyphenylvaleric acid 4 glucuronide)

3D-SDF for HMDB0240446 (3,4-Dihydroxyphenylvaleric acid 4 glucuronide)

PDB for HMDB0240446 (3,4-Dihydroxyphenylvaleric acid 4 glucuronide)

3D PDB for HMDB0240446 (3,4-Dihydroxyphenylvaleric acid 4 glucuronide)

SMILES for HMDB0240446 (3,4-Dihydroxyphenylvaleric acid 4 glucuronide)

INCHI for HMDB0240446 (3,4-Dihydroxyphenylvaleric acid 4 glucuronide)

Structure for HMDB0240446 (3,4-Dihydroxyphenylvaleric acid 4 glucuronide)

3D Structure for HMDB0240446 (3,4-Dihydroxyphenylvaleric acid 4 glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra