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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:17:47 UTC

Update Date

2021-09-14 15:39:01 UTC

HMDB ID

HMDB0059984

Secondary Accession Numbers

HMDB59984

Metabolite Identification

Common Name

5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide

Description

5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652303102016572D          

 34 36  0  0  1  0            999 V2000
    2.7982    5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   10.9527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1067   10.5402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3222   10.5402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1067    9.7152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8212    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631    4.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    8.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   11.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   10.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   10.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    8.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    9.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    5.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    9.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    9.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    6.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   11.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   10.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   10.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   10.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    8.8902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  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  8  1  0  0  0  0
 19 10  2  0  0  0  0
 20 11  1  0  0  0  0
 12 21  1  6  0  0  0
 13 22  1  1  0  0  0
 14 23  1  1  0  0  0
 24 16  2  0  0  0  0
 25 16  1  0  0  0  0
 26  7  1  0  0  0  0
 26 10  1  0  0  0  0
 27  9  1  0  0  0  0
 27 17  1  0  0  0  0
 28 15  1  0  0  0  0
 28 17  1  0  0  0  0
 29  7  1  0  0  0  0
 12 30  1  1  0  0  0
 13 31  1  6  0  0  0
 14 32  1  6  0  0  0
 15 33  1  1  0  0  0
 34 17  1  0  0  0  0
M  END

HMDB0059984
     RDKit          3D
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide
 48 50  0  0  0  0  0  0  0  0999 V2000
   -3.9964    0.2673   -3.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174    0.1253   -2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588    1.0742   -1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372    0.4201   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052   -0.9492   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438   -1.5043    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -0.7411    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794    0.2583    1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311    0.9651    2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478    1.9930    3.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    0.6297    1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    1.3352    1.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524   -0.3941    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -0.7515    0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -0.3120    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592    0.1106   -1.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    0.8374   -0.9165 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0951    1.6876   -2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218    2.4059   -1.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    1.7233   -3.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   -0.1130   -0.5219 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0075    0.6015   -0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724   -0.7538    0.7905 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3129   -1.6284    1.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -1.4326    0.4807 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5734   -2.1771    1.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605   -1.0571    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329   -0.9313   -1.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1537    1.2168   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521    2.0560   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3292    0.4491   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7248    1.0825    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5594   -1.6384   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824   -1.5689    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -2.5725    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    0.5520    2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    2.5090    3.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833    2.0629    2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    0.5145    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    1.4352    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    2.5256   -3.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770   -0.8767   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7012   -0.0342   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    0.0975    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -2.4692    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -2.0408   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   -3.1322    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -1.8569   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 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
  5 28  1  0
 28  2  1  0
 27  7  1  0
 25 15  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  1
 20 41  1  0
 21 42  1  6
 22 43  1  0
 23 44  1  1
 24 45  1  0
 25 46  1  6
 26 47  1  0
 27 48  1  0
M  END


  Mrv1652303102016572D          

 34 36  0  0  1  0            999 V2000
    2.7982    5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   10.9527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1067   10.5402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3222   10.5402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1067    9.7152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8212    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631    4.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    8.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   11.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   10.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   10.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    8.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    9.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    5.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    9.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    9.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    6.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   11.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   10.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   10.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   10.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    8.8902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  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  8  1  0  0  0  0
 19 10  2  0  0  0  0
 20 11  1  0  0  0  0
 12 21  1  6  0  0  0
 13 22  1  1  0  0  0
 14 23  1  1  0  0  0
 24 16  2  0  0  0  0
 25 16  1  0  0  0  0
 26  7  1  0  0  0  0
 26 10  1  0  0  0  0
 27  9  1  0  0  0  0
 27 17  1  0  0  0  0
 28 15  1  0  0  0  0
 28 17  1  0  0  0  0
 29  7  1  0  0  0  0
 12 30  1  1  0  0  0
 13 31  1  6  0  0  0
 14 32  1  6  0  0  0
 15 33  1  1  0  0  0
 34 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059984

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1(CC2=CC(O)=C(O)C(OC3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=C2)CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O11/c18-8-4-6(3-7-1-2-10(19)26-7)5-9(11(8)20)27-17-14(23)12(21)13(22)15(28-17)16(24)25/h4-5,7,12-15,17-18,20-23H,1-3H2,(H,24,25)/t7?,12-,13-,14+,15-,17?/m0/s1

> <INCHI_KEY>
VQHXMQYHVVQQFP-CXWHQSFFSA-N

> <FORMULA>
C17H20O11

> <MOLECULAR_WEIGHT>
400.3341

> <EXACT_MASS>
400.100561482

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.63303683757863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.6360368223333333

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.417198936232673

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9850027129023915

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279849763885

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
87.3004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059984
     RDKit          3D
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide
 48 50  0  0  0  0  0  0  0  0999 V2000
   -3.9964    0.2673   -3.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174    0.1253   -2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588    1.0742   -1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372    0.4201   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052   -0.9492   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438   -1.5043    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -0.7411    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794    0.2583    1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311    0.9651    2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478    1.9930    3.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    0.6297    1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    1.3352    1.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524   -0.3941    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -0.7515    0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -0.3120    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592    0.1106   -1.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    0.8374   -0.9165 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0951    1.6876   -2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218    2.4059   -1.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    1.7233   -3.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   -0.1130   -0.5219 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0075    0.6015   -0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724   -0.7538    0.7905 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3129   -1.6284    1.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -1.4326    0.4807 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5734   -2.1771    1.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605   -1.0571    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329   -0.9313   -1.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1537    1.2168   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521    2.0560   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3292    0.4491   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7248    1.0825    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5594   -1.6384   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824   -1.5689    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -2.5725    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    0.5520    2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    2.5090    3.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833    2.0629    2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    0.5145    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    1.4352    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    2.5256   -3.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770   -0.8767   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7012   -0.0342   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    0.0975    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -2.4692    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -2.0408   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   -3.1322    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -1.8569   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 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
  5 28  1  0
 28  2  1  0
 27  7  1  0
 25 15  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  1
 20 41  1  0
 21 42  1  6
 22 43  1  0
 23 44  1  1
 24 45  1  0
 25 46  1  6
 26 47  1  0
 27 48  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0       5.223  10.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.699   8.835   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.469  12.745   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.802  12.745   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.136  15.055   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136  13.515   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.469  11.205   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.468  13.515   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.802  15.825   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.239   8.835   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.468  15.055   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.135  20.445   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.199  19.675   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.468  19.675   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.199  18.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.533  17.365   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.468  18.135   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.135  12.745   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.144   7.589   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.135  15.825   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.135  21.985   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.533  20.445   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.802  20.445   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.533  15.825   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.866  18.135   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.715  10.300   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.802  17.365   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.135  17.365   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0       7.841  11.904   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.199  21.215   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.533  18.905   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.802  18.905   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.135  18.905   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.468  16.595   0.000  0.00  0.00           H+0
CONECT    1    2    7                                                       
CONECT    2    1   10                                                       
CONECT    3    6    7                                                       
CONECT    4    6    8                                                       
CONECT    5    6    9                                                       
CONECT    6    3    4    5                                                  
CONECT    7    1    3   26   29                                             
CONECT    8    4   11   18                                                  
CONECT    9    5   11   27                                                  
CONECT   10    2   19   26                                                  
CONECT   11    8    9   20                                                  
CONECT   12   13   14   21   30                                             
CONECT   13   12   15   22   31                                             
CONECT   14   12   17   23   32                                             
CONECT   15   13   16   28   33                                             
CONECT   16   15   24   25                                                  
CONECT   17   14   27   28   34                                             
CONECT   18    8                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   16                                                            
CONECT   25   16                                                            
CONECT   26    7   10                                                       
CONECT   27    9   17                                                       
CONECT   28   15   17                                                       
CONECT   29    7                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   17                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0059984
HETATM    1  O1  UNL     1      -3.996   0.267  -3.733  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.317   0.125  -2.525  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.159   1.074  -1.776  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.237   0.420  -0.390  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.705  -0.949  -0.539  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.944  -1.504   0.601  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.738  -0.741   0.976  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.779   0.258   1.891  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.631   0.965   2.228  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.748   1.993   3.188  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.450   0.630   1.614  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.684   1.335   1.954  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.352  -0.394   0.662  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.788  -0.751   0.039  1.00  0.00           O  
HETATM   15  C11 UNL     1       2.068  -0.312   0.100  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.559   0.111  -1.176  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.717   0.837  -0.916  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.095   1.688  -2.050  1.00  0.00           C  
HETATM   19  O6  UNL     1       5.122   2.406  -1.966  1.00  0.00           O  
HETATM   20  O7  UNL     1       3.356   1.723  -3.210  1.00  0.00           O  
HETATM   21  C14 UNL     1       4.841  -0.113  -0.522  1.00  0.00           C  
HETATM   22  O8  UNL     1       6.007   0.602  -0.360  1.00  0.00           O  
HETATM   23  C15 UNL     1       4.372  -0.754   0.791  1.00  0.00           C  
HETATM   24  O9  UNL     1       5.313  -1.628   1.293  1.00  0.00           O  
HETATM   25  C16 UNL     1       3.059  -1.433   0.481  1.00  0.00           C  
HETATM   26  O10 UNL     1       2.573  -2.177   1.533  1.00  0.00           O  
HETATM   27  C17 UNL     1      -1.560  -1.057   0.380  1.00  0.00           C  
HETATM   28  O11 UNL     1      -3.933  -0.931  -1.727  1.00  0.00           O  
HETATM   29  H1  UNL     1      -6.154   1.217  -2.219  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.652   2.056  -1.731  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.329   0.449  -0.107  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.725   1.082   0.299  1.00  0.00           H  
HETATM   33  H5  UNL     1      -5.559  -1.638  -0.744  1.00  0.00           H  
HETATM   34  H6  UNL     1      -4.582  -1.569   1.506  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.694  -2.573   0.348  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.709   0.552   2.402  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.949   2.509   3.445  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.683   2.063   2.612  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.328   0.514   0.779  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.501   1.435   0.008  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.864   2.526  -3.568  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.977  -0.877  -1.303  1.00  0.00           H  
HETATM   43  H15 UNL     1       6.701  -0.034  -0.051  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.152   0.098   1.477  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.842  -2.469   1.541  1.00  0.00           H  
HETATM   46  H18 UNL     1       3.210  -2.041  -0.436  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.557  -3.132   1.251  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.465  -1.857  -0.368  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   28   33
CONECT    6    7   34   35
CONECT    7    8    8   27
CONECT    8    9   36
CONECT    9   10   11   11
CONECT   10   37
CONECT   11   12   13
CONECT   12   38
CONECT   13   14   27   27
CONECT   14   15
CONECT   15   16   25   39
CONECT   16   17
CONECT   17   18   21   40
CONECT   18   19   19   20
CONECT   20   41
CONECT   21   22   23   42
CONECT   22   43
CONECT   23   24   25   44
CONECT   24   45
CONECT   25   26   46
CONECT   26   47
CONECT   27   48
END

HMDB0059984
     RDKit          3D
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide
 48 50  0  0  0  0  0  0  0  0999 V2000
   -3.9964    0.2673   -3.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174    0.1253   -2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588    1.0742   -1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372    0.4201   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052   -0.9492   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438   -1.5043    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -0.7411    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794    0.2583    1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311    0.9651    2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478    1.9930    3.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    0.6297    1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    1.3352    1.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524   -0.3941    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -0.7515    0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -0.3120    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592    0.1106   -1.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    0.8374   -0.9165 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0951    1.6876   -2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218    2.4059   -1.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    1.7233   -3.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   -0.1130   -0.5219 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0075    0.6015   -0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724   -0.7538    0.7905 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3129   -1.6284    1.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -1.4326    0.4807 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5734   -2.1771    1.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605   -1.0571    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329   -0.9313   -1.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1537    1.2168   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521    2.0560   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3292    0.4491   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7248    1.0825    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5594   -1.6384   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824   -1.5689    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -2.5725    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    0.5520    2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    2.5090    3.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833    2.0629    2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    0.5145    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    1.4352    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    2.5256   -3.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770   -0.8767   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7012   -0.0342   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    0.0975    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -2.4692    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -2.0408   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   -3.1322    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -1.8569   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 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
  5 28  1  0
 28  2  1  0
 27  7  1  0
 25 15  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  1
 20 41  1  0
 21 42  1  6
 22 43  1  0
 23 44  1  1
 24 45  1  0
 25 46  1  6
 26 47  1  0
 27 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-3'-O-glucuronide	Generator
5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-3'-O-glucuronide	Generator
(2S,3S,4S,5R)-6-{2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₇H₂₀O₁₁

Average Molecular Weight

400.3341

Monoisotopic Molecular Weight

400.100561482

IUPAC Name

(2S,3S,4S,5R)-6-{2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R)-6-{2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)C(OC2=C(O)C(O)=CC(CC3CCC(=O)O3)=C2)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C17H20O11/c18-8-4-6(3-7-1-2-10(19)26-7)5-9(11(8)20)27-17-14(23)12(21)13(22)15(28-17)16(24)25/h4-5,7,12-15,17-18,20-23H,1-3H2,(H,24,25)/t7?,12-,13-,14+,15-,17?/m0/s1

InChI Key

VQHXMQYHVVQQFP-CXWHQSFFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Phenoxy compound
Phenol ether
Catechol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
Benzenoid
Gamma butyrolactone
Monocyclic benzene moiety
Pyran
Hydroxy acid
Monosaccharide
Oxane
Dicarboxylic acid or derivatives
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Organ

Liver (HMDB: HMDB0059984)
Kidney (HMDB: HMDB0059984)

Excreta

Biofluid or Excreta

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0059984)

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
Water Solubility	7.79 g/L	ALOGPS
logP	0.01	ALOGPS
logP	-0.64	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.3 m³·mol⁻¹	ChemAxon
Polarizability	36.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	193.219	31661259
DarkChem	[M-H]-	190.757	31661259
DeepCCS	[M+H]+	186.98	30932474
DeepCCS	[M-H]-	184.622	30932474
DeepCCS	[M-2H]-	217.507	30932474
DeepCCS	[M+Na]+	193.231	30932474
AllCCS	[M+H]+	191.1	32859911
AllCCS	[M+H-H2O]+	188.5	32859911
AllCCS	[M+NH4]+	193.5	32859911
AllCCS	[M+Na]+	194.2	32859911
AllCCS	[M-H]-	187.6	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	188.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide	O[C@@H]1[C@@H](O)C(OC2=C(O)C(O)=CC(CC3CCC(=O)O3)=C2)O[C@@H]([C@H]1O)C(O)=O	4942.0	Standard polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide	O[C@@H]1[C@@H](O)C(OC2=C(O)C(O)=CC(CC3CCC(=O)O3)=C2)O[C@@H]([C@H]1O)C(O)=O	3415.4	Standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide	O[C@@H]1[C@@H](O)C(OC2=C(O)C(O)=CC(CC3CCC(=O)O3)=C2)O[C@@H]([C@H]1O)C(O)=O	3666.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)C(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)O[C@H](C(=O)O)[C@H]1O	3399.4	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1C(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3381.5	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3424.4	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TMS,isomer #4	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1O	3417.7	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O)[C@H]1O	3380.9	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O)[C@@H](O)[C@@H]1O	3374.4	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)C(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)O[C@H](C(=O)O)[C@H]1O	3372.8	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1O[Si](C)(C)C	3380.1	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3368.8	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3382.1	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C)=C2O)[C@H](O)[C@@H](O)[C@@H]1O	3397.1	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #14	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1O	3396.5	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3362.5	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1O	3419.1	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3408.8	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3345.8	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O)[C@H]1O[Si](C)(C)C	3363.0	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1O	3402.1	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3388.0	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3349.1	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O[Si](C)(C)C)[C@H]1O	3370.6	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1O	3411.7	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3355.6	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C)=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3391.7	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1O	3415.8	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1O[Si](C)(C)C	3362.5	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3374.8	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #15	C[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3396.3	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3369.5	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3343.5	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #18	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1O[Si](C)(C)C	3357.3	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3375.5	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3390.4	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C)=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3394.5	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3356.5	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)C(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3355.6	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C)=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3390.6	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1O	3392.5	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1O[Si](C)(C)C	3380.4	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3372.3	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3370.4	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C)=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3386.3	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3357.7	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3366.2	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C)=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3398.8	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #13	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1O[Si](C)(C)C	3393.6	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3387.0	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3363.8	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1O	3399.3	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1O[Si](C)(C)C	3381.1	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3368.4	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3380.8	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3353.6	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3354.6	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C)=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3373.9	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1O[Si](C)(C)C	3369.5	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3367.6	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C)=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3395.6	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,5TMS,isomer #3	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1O[Si](C)(C)C	3373.2	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3377.0	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3359.4	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3385.8	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C)=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3385.5	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)O[C@H](C(=O)O)[C@H]1O	3659.7	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3648.1	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3688.3	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1O	3701.3	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O)[C@H]1O	3643.3	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O)[C@@H](O)[C@@H]1O	3649.1	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)O[C@H](C(=O)O)[C@H]1O	3815.2	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1O[Si](C)(C)C(C)(C)C	3866.8	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3848.7	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3857.9	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C(C)(C)C)=C2O)[C@H](O)[C@@H](O)[C@@H]1O	3865.2	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1O	3873.4	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3825.2	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1O	3889.2	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3877.9	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3815.0	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3805.0	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1O	3886.5	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3870.4	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3812.8	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3805.6	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1O	4050.2	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3997.0	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C(C)(C)C)=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4052.3	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1O	4062.7	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4057.0	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4048.2	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4048.0	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4010.9	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4025.5	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1O[Si](C)(C)C(C)(C)C	4042.7	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4039.1	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4034.2	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C(C)(C)C)=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4049.1	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3984.0	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3978.8	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C(C)(C)C)=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4048.6	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1O	4043.5	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1O[Si](C)(C)C(C)(C)C	4060.9	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4036.6	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4020.2	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C(C)(C)C)=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4215.0	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4200.1	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4223.6	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C(C)(C)C)=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4246.6	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4214.5	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4246.6	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4213.4	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1O	4208.7	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4203.7	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4213.1	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4196.1	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O)=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4178.0	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4207.5	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(OC2=CC(CC3CCC(=O)O3)=CC(O[Si](C)(C)C(C)(C)C)=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4212.0	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OC2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1O[Si](C)(C)C(C)(C)C	4188.8	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 - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-06si-9378000000-65a85b6cb51976b6e037	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-00di-2241019000-fe95fcfd6488f13a176b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (TBDMS_4_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS ("5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,#2" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 10V, Positive-QTOF	splash10-0fc0-0389300000-4fc983e3dc00fc169de1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 20V, Positive-QTOF	splash10-004i-0941000000-1237821656f9db51dc8d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 40V, Positive-QTOF	splash10-00n0-1920000000-43d4bc8dbde40444d308	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 10V, Negative-QTOF	splash10-0592-1339000000-4c6bf3419b8217912ce1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 20V, Negative-QTOF	splash10-00di-3595000000-4a02d73c4b423d0eff4b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 40V, Negative-QTOF	splash10-0096-9640000000-c6caed4cd9fc2d51ba24	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22827565	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20853910	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093656

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

124202080

PDB ID

Not Available

ChEBI ID

88702

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

van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]

Showing metabocard for 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide (HMDB0059984)

MOL for HMDB0059984 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

3D MOL for HMDB0059984 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

3D SDF for HMDB0059984 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

3D-SDF for HMDB0059984 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

PDB for HMDB0059984 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

3D PDB for HMDB0059984 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

SMILES for HMDB0059984 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

INCHI for HMDB0059984 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

Structure for HMDB0059984 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

3D Structure for HMDB0059984 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra