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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-10-07 19:12:44 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240445

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,4-Dihydroxyphenylvaleric acid 3 glucuronide

Description

3,4-Dihydroxyphenylvaleric acid 3 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 3 glucuronide.

Structure

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

  Mrv1652310071921122D          

 32 33  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
   -3.5724    2.0625    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
   -4.2868    2.4750    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    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  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    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  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  6  1  0  0  0  0
 10  7  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  1  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  6  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  6  0  0  0
 27 15  1  0  0  0  0
 27 17  1  0  0  0  0
 12 28  1  1  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 15 31  1  1  0  0  0
 17 32  1  1  0  0  0
M  END

HMDB0240445
     RDKit          3D
3,4-Dihydroxyphenylvaleric acid 3 glucuronide
 49 50  0  0  0  0  0  0  0  0999 V2000
    5.0938    1.4226    3.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    0.9267    2.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4513    1.0607    1.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    0.2490    1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -0.1944    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5761    0.8811   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    1.9013   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    1.3794   -1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    1.2790   -2.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    0.8052   -3.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    0.4381   -2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -0.0281   -3.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.5283   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    0.1955   -0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221   -0.3001   -0.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0944    0.5928    0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126    0.2001    0.6013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8616    1.0804    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655    2.0334    2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1127    0.8971    2.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922   -1.2145    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8275   -1.6147    1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669   -2.1748    0.2005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8109   -3.4670    0.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -1.6673    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013   -1.5852    1.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    1.0206   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520    0.2819    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    0.7972    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -0.7050    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -0.8868    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -0.7932   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976    1.4387   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    0.3667   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422    2.7627   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779    2.3381    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    1.5806   -3.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240    0.7254   -4.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -0.1186   -4.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -0.4566   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127    0.3382   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2049    1.0609    3.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272   -1.3265    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8951   -2.5997    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160   -2.0299   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -3.8225    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -2.3515   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -2.3365    2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    1.0912    0.4053 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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  2  0
 27  8  1  0
 25 15  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
 12 39  1  0
 15 40  1  6
 17 41  1  6
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  6
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
M  END

  Mrv1652310071921122D          

 32 33  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
   -3.5724    2.0625    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
   -4.2868    2.4750    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    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  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    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  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  6  1  0  0  0  0
 10  7  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  1  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  6  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  6  0  0  0
 27 15  1  0  0  0  0
 27 17  1  0  0  0  0
 12 28  1  1  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 15 31  1  1  0  0  0
 17 32  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240445

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O10/c18-9-6-5-8(3-1-2-4-11(19)20)7-10(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+/m0/s1

> <INCHI_KEY>
PFXCVFMGZFVRNQ-IASGZQPQSA-N

> <FORMULA>
C17H22O10

> <MOLECULAR_WEIGHT>
386.353

> <EXACT_MASS>
386.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.21103673053404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.38977590166666665

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9754727987322824

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1070570699239397

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279761517284

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
87.1422

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240445
     RDKit          3D
3,4-Dihydroxyphenylvaleric acid 3 glucuronide
 49 50  0  0  0  0  0  0  0  0999 V2000
    5.0938    1.4226    3.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    0.9267    2.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4513    1.0607    1.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    0.2490    1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -0.1944    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5761    0.8811   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    1.9013   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    1.3794   -1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    1.2790   -2.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    0.8052   -3.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    0.4381   -2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -0.0281   -3.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.5283   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    0.1955   -0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221   -0.3001   -0.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0944    0.5928    0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126    0.2001    0.6013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8616    1.0804    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655    2.0334    2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1127    0.8971    2.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922   -1.2145    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8275   -1.6147    1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669   -2.1748    0.2005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8109   -3.4670    0.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -1.6673    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013   -1.5852    1.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    1.0206   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520    0.2819    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    0.7972    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -0.7050    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -0.8868    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -0.7932   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976    1.4387   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    0.3667   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422    2.7627   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779    2.3381    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    1.5806   -3.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240    0.7254   -4.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -0.1186   -4.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -0.4566   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127    0.3382   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2049    1.0609    3.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272   -1.3265    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8951   -2.5997    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160   -2.0299   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -3.8225    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -2.3515   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -2.3365    2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    1.0912    0.4053 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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  2  0
 27  8  1  0
 25 15  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
 12 39  1  0
 15 40  1  6
 17 41  1  6
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  6
 24 46  1  0
 25 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      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   3.850   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      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   28  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.000   3.080   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    8                                                       
CONECT    4    2   11                                                       
CONECT    5    6    8                                                       
CONECT    6    5    9                                                       
CONECT    7    8   10                                                       
CONECT    8    3    5    7                                                  
CONECT    9    6   10   18                                                  
CONECT   10    7    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    HMDB0240445
HETATM    1  O1  UNL     1       5.094   1.423   3.399  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.221   0.927   2.233  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.451   1.061   1.622  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.040   0.249   1.635  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.271  -0.194   0.230  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.576   0.881  -0.756  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.516   1.901  -0.974  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.243   1.379  -1.519  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.113   1.279  -2.911  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.931   0.805  -3.395  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.101   0.438  -2.528  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.254  -0.028  -3.112  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.004   0.528  -1.156  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.943   0.196  -0.246  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.222  -0.300  -0.316  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.094   0.593   0.234  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.313   0.200   0.601  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.862   1.080   1.663  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.166   2.033   2.071  1.00  0.00           O  
HETATM   20  O7  UNL     1      -6.113   0.897   2.228  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.492  -1.214   1.047  1.00  0.00           C  
HETATM   22  O8  UNL     1      -5.827  -1.615   1.035  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.667  -2.175   0.200  1.00  0.00           C  
HETATM   24  O9  UNL     1      -3.811  -3.467   0.639  1.00  0.00           O  
HETATM   25  C16 UNL     1      -2.246  -1.667   0.325  1.00  0.00           C  
HETATM   26  O10 UNL     1      -1.901  -1.585   1.659  1.00  0.00           O  
HETATM   27  C17 UNL     1       1.234   1.021  -0.673  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.052   0.282   1.366  1.00  0.00           H  
HETATM   29  H2  UNL     1       3.112   0.797   1.823  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.934  -0.705   2.244  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.162  -0.887   0.238  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.417  -0.793  -0.164  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.498   1.439  -0.427  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.886   0.367  -1.699  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.842   2.763  -1.577  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.278   2.338   0.039  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.950   1.581  -3.509  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.824   0.725  -4.467  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.397  -0.119  -4.088  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.535  -0.457  -1.361  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.013   0.338  -0.279  1.00  0.00           H  
HETATM   42  H15 UNL     1      -6.205   1.061   3.223  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.127  -1.326   2.089  1.00  0.00           H  
HETATM   44  H17 UNL     1      -5.895  -2.600   1.011  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.016  -2.030  -0.855  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.880  -3.823   0.799  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.608  -2.351  -0.242  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.261  -2.336   2.196  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.297   1.091   0.405  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   13
CONECT   12   39
CONECT   13   14   27   27
CONECT   14   15
CONECT   15   16   25   40
CONECT   16   17
CONECT   17   18   21   41
CONECT   18   19   19   20
CONECT   20   42
CONECT   21   22   23   43
CONECT   22   44
CONECT   23   24   25   45
CONECT   24   46
CONECT   25   26   47
CONECT   26   48
CONECT   27   49
END

HMDB0240445
     RDKit          3D
3,4-Dihydroxyphenylvaleric acid 3 glucuronide
 49 50  0  0  0  0  0  0  0  0999 V2000
    5.0938    1.4226    3.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    0.9267    2.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4513    1.0607    1.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    0.2490    1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -0.1944    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5761    0.8811   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    1.9013   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    1.3794   -1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    1.2790   -2.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    0.8052   -3.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    0.4381   -2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -0.0281   -3.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.5283   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    0.1955   -0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221   -0.3001   -0.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0944    0.5928    0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126    0.2001    0.6013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8616    1.0804    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655    2.0334    2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1127    0.8971    2.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922   -1.2145    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8275   -1.6147    1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669   -2.1748    0.2005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8109   -3.4670    0.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -1.6673    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013   -1.5852    1.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    1.0206   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520    0.2819    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    0.7972    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -0.7050    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -0.8868    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -0.7932   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976    1.4387   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    0.3667   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422    2.7627   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779    2.3381    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    1.5806   -3.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240    0.7254   -4.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -0.1186   -4.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -0.4566   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127    0.3382   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2049    1.0609    3.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272   -1.3265    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8951   -2.5997    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160   -2.0299   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -3.8225    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -2.3515   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -2.3365    2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    1.0912    0.4053 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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  2  0
 27  8  1  0
 25 15  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
 12 39  1  0
 15 40  1  6
 17 41  1  6
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  6
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4-Dihydroxyphenylvalerate 3 glucuronide	Generator
(2S,4S,6S)-6-[5-(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

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H22O10/c18-9-6-5-8(3-1-2-4-11(19)20)7-10(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+/m0/s1

InChI Key

PFXCVFMGZFVRNQ-IASGZQPQSA-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-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: HMDB0240445)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240445)

Tea

Tea products (HMDB: HMDB0240445)

Nut

Nuts (HMDB: HMDB0240445)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240445)

Fruit

Berries (HMDB: HMDB0240445)

Pome

Apple (HMDB: HMDB0240445)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.56	ALOGPS
logP	0.39	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.11	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	37.21 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]+	185.658	30932474
DeepCCS	[M-H]-	182.951	30932474
DeepCCS	[M-2H]-	216.612	30932474
DeepCCS	[M+Na]+	192.975	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxyphenylvaleric acid 3 glucuronide	[H][C@@]1(OC2=C(O)C=CC(CCCCC(O)=O)=C2)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O	4939.9	Standard polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide	[H][C@@]1(OC2=C(O)C=CC(CCCCC(O)=O)=C2)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O	3231.3	Standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide	[H][C@@]1(OC2=C(O)C=CC(CCCCC(O)=O)=C2)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O	3252.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O	3324.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O)=C1	3289.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@@H](O)C1O	3284.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TMS,isomer #4	C[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@H]1O	3323.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TMS,isomer #5	C[Si](C)(C)O[C@@H]1C(O)[C@H](OC2=CC(CCCCC(=O)O)=CC=C2O)O[C@H](C(=O)O)C1O	3308.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TMS,isomer #6	C[Si](C)(C)OC1[C@H](OC2=CC(CCCCC(=O)O)=CC=C2O)O[C@H](C(=O)O)C(O)[C@@H]1O	3339.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O)=C1	3233.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O[Si](C)(C)C)[C@@H](O)C1O	3253.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@@H](O[Si](C)(C)C)C1O	3241.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@@H](O)C1O[Si](C)(C)C	3264.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #13	C[Si](C)(C)OC1[C@H](OC2=CC(CCCCC(=O)O)=CC=C2O)O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@@H]1O	3300.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #14	C[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@H]1O[Si](C)(C)C	3303.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #15	C[Si](C)(C)OC1[C@H](OC2=CC(CCCCC(=O)O)=CC=C2O)O[C@H](C(=O)O)C(O)[C@@H]1O[Si](C)(C)C	3304.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C)C(O)[C@@H](O)C1O	3252.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C1O	3297.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C1O	3286.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O[Si](C)(C)C	3304.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C2O)=C1	3175.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #7	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C2O)=C1	3233.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C2O)=C1	3233.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TMS,isomer #9	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O[Si](C)(C)C)=C1	3234.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C2O)=C1	3145.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3258.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #11	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C2O)=C1	3156.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #12	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C2O)=C1	3144.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #13	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C2O[Si](C)(C)C)=C1	3153.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #14	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O)=C1	3204.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #15	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C2O[Si](C)(C)C)=C1	3203.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #16	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3194.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O	3232.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C	3237.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3235.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C2O)=C1	3193.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #20	C[Si](C)(C)OC1[C@H](OC2=CC(CCCCC(=O)O)=CC=C2O)O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3272.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C2O)=C1	3188.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O[Si](C)(C)C)=C1	3192.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C1O	3228.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C1O	3199.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C)C(O)[C@@H](O)C1O[Si](C)(C)C	3234.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	3260.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	3257.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C2O)=C1	3152.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=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	3237.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)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)=C1	3146.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #12	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)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)=C1	3156.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #13	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)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)=C1	3138.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #14	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)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)=C1	3171.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3218.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C2O)=C1	3140.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C2O[Si](C)(C)C)=C1	3156.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O)=C1	3181.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C2O[Si](C)(C)C)=C1	3183.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3167.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O	3210.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C	3226.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3215.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)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)=C1	3162.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)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)=C1	3177.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)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)=C1	3155.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)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)=C1	3165.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3210.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,5TMS,isomer #6	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O)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)=C1	3157.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C)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)=C1	3179.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O	3585.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O)=C1	3564.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@@H](O)C1O	3563.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@H]1O	3590.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1C(O)[C@H](OC2=CC(CCCCC(=O)O)=CC=C2O)O[C@H](C(=O)O)C1O	3558.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC(CCCCC(=O)O)=CC=C2O)O[C@H](C(=O)O)C(O)[C@@H]1O	3606.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O)=C1	3757.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=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 3 glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O	3723.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@@H](O)C1O[Si](C)(C)C(C)(C)C	3773.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC(CCCCC(=O)O)=CC=C2O)O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O	3794.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@H]1O[Si](C)(C)C(C)(C)C	3741.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC(CCCCC(=O)O)=CC=C2O)O[C@H](C(=O)O)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C	3747.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)C1O	3749.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	3764.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	3729.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=C1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	3775.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C2O)=C1	3703.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O)=C1	3746.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O)=C1	3729.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O[Si](C)(C)C(C)(C)C)=C1	3751.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C2O)=C1	3892.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=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	3906.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)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)=C1	3875.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)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)=C1	3857.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)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)=C1	3873.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)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)=C1	3885.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)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)=C1	3911.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)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)=C1	3886.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1O	3895.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O[Si](C)(C)C(C)(C)C	3942.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3906.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O)=C1	3923.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC(CCCCC(=O)O)=CC=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	3910.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O)=C1	3920.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O[Si](C)(C)C(C)(C)C)=C1	3926.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O	3925.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O	3896.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)C1O[Si](C)(C)C(C)(C)C	3933.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=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	3905.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=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	3940.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)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)=C1	4057.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CCCCC(=O)O)C=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	4086.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)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)=C1	4008.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)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)=C1	4054.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)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)=C1	4003.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O)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)=C1	4023.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=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	4084.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)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)=C1	4039.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)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)=C1	4054.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)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)=C1	4066.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)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)=C1	4087.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C(O[Si](C)(C)C(C)(C)C)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)=C1	4060.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=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	4074.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=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	4126.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylvaleric acid 3 glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC=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	4079.5	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 3 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 3 glucuronide 10V, Negative-QTOF	splash10-014i-0409000000-918aca5023ab7cf62b30	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylvaleric acid 3 glucuronide 20V, Negative-QTOF	splash10-052r-2932000000-f5d927c1d0e34f5157ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylvaleric acid 3 glucuronide 40V, Negative-QTOF	splash10-000i-1900000000-881fb241c451961c362f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylvaleric acid 3 glucuronide 10V, Positive-QTOF	splash10-0gvx-0923000000-f9b373b2b1a88c74156b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylvaleric acid 3 glucuronide 20V, Positive-QTOF	splash10-00ko-0901000000-e5f44bd0a54a553aa0d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylvaleric acid 3 glucuronide 40V, Positive-QTOF	splash10-0002-0900000000-00849fd06c5332f61aa8	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

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

FDB093617

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

156960865

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 3 glucuronide (HMDB0240445)

MOL for HMDB0240445 (3,4-Dihydroxyphenylvaleric acid 3 glucuronide)

3D MOL for HMDB0240445 (3,4-Dihydroxyphenylvaleric acid 3 glucuronide)

3D SDF for HMDB0240445 (3,4-Dihydroxyphenylvaleric acid 3 glucuronide)

3D-SDF for HMDB0240445 (3,4-Dihydroxyphenylvaleric acid 3 glucuronide)

PDB for HMDB0240445 (3,4-Dihydroxyphenylvaleric acid 3 glucuronide)

3D PDB for HMDB0240445 (3,4-Dihydroxyphenylvaleric acid 3 glucuronide)

SMILES for HMDB0240445 (3,4-Dihydroxyphenylvaleric acid 3 glucuronide)

INCHI for HMDB0240445 (3,4-Dihydroxyphenylvaleric acid 3 glucuronide)

Structure for HMDB0240445 (3,4-Dihydroxyphenylvaleric acid 3 glucuronide)

3D Structure for HMDB0240445 (3,4-Dihydroxyphenylvaleric acid 3 glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra