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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-08 14:59:16 UTC

Update Date

2021-09-14 15:38:04 UTC

HMDB ID

HMDB0029190

Secondary Accession Numbers

HMDB29190

Metabolite Identification

Common Name

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

Description

5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide.

Structure

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


  Mrv1652303102016542D          

 28 30  0  0  0  0            999 V2000
   -1.3390    4.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    5.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    3.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    4.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649    4.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817    1.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    2.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    2.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    0.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    5.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938    2.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 18  2  0  0  0  0
 26 18  1  0  0  0  0
 27  8  1  0  0  0  0
 27 11  1  0  0  0  0
 28 10  1  0  0  0  0
 28 17  1  0  0  0  0
M  END

HMDB0029190
     RDKit          3D
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.0283    2.9201   -0.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    1.8298   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137    1.6687    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1269    0.2272   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.3971   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.6158    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -1.2278    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -2.6033    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -3.2165    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -2.4678    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -3.1596    0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.1032    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -0.2988    0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -0.4480   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    0.1068   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888   -0.7988   -2.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    1.4053   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806    1.5515   -2.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3712    1.4850   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    1.6204   -0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505    0.2592    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922    0.4372    1.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    0.1139    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    1.3548    1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    1.8311    1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    2.1027    2.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -0.5028    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    0.6084   -1.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5446    2.3649    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    1.7378    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    0.2413   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544   -0.1793    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906   -1.3206   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532   -1.3206    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447    0.3633    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -3.1950    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -4.3075    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -4.1446    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -1.5162   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    0.2449   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826   -1.2925   -2.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    2.2734   -1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0728    2.5010   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577    2.3604    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121    1.7039   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5972   -0.6087   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6397   -0.3993    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745   -0.6718    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    1.8922    2.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    0.5905    0.4857 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  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 12 27  2  0
  5 28  1  0
 28  2  1  0
 27  7  1  0
 23 14  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
  9 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
M  END


  Mrv1652303102016542D          

 28 30  0  0  0  0            999 V2000
   -1.3390    4.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    5.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    3.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    4.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649    4.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817    1.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    2.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    2.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    0.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    5.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938    2.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 18  2  0  0  0  0
 26 18  1  0  0  0  0
 27  8  1  0  0  0  0
 27 11  1  0  0  0  0
 28 10  1  0  0  0  0
 28 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029190

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(O)C(C(OC2=C(O)C=CC(CC3CCC(=O)O3)=C2)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O10/c19-9-3-1-7(5-8-2-4-11(20)27-8)6-10(9)28-17-12(18(25)26)13(21)14(22)15(23)16(17)24/h1,3,6,8,12-17,19,21-24H,2,4-5H2,(H,25,26)

> <INCHI_KEY>
RALBOGKBFZBDKY-UHFFFAOYSA-N

> <FORMULA>
C18H22O10

> <MOLECULAR_WEIGHT>
398.3613

> <EXACT_MASS>
398.121296924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.675746716191895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrahydroxy-6-{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-1.2045683523333335

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.903841133686948

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5783860288361695

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4415356058287188

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
90.18209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5-tetrahydroxy-6-{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029190
     RDKit          3D
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.0283    2.9201   -0.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    1.8298   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137    1.6687    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1269    0.2272   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.3971   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.6158    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -1.2278    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -2.6033    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -3.2165    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -2.4678    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -3.1596    0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.1032    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -0.2988    0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -0.4480   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    0.1068   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888   -0.7988   -2.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    1.4053   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806    1.5515   -2.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3712    1.4850   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    1.6204   -0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505    0.2592    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922    0.4372    1.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    0.1139    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    1.3548    1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    1.8311    1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    2.1027    2.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -0.5028    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    0.6084   -1.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5446    2.3649    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    1.7378    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    0.2413   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544   -0.1793    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906   -1.3206   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532   -1.3206    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447    0.3633    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -3.1950    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -4.3075    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -4.1446    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -1.5162   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    0.2449   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826   -1.2925   -2.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    2.2734   -1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0728    2.5010   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577    2.3604    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121    1.7039   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5972   -0.6087   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6397   -0.3993    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745   -0.6718    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    1.8922    2.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    0.5905    0.4857 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  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 12 27  2  0
  5 28  1  0
 28  2  1  0
 27  7  1  0
 23 14  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
  9 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  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      -2.499   9.042   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104   8.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.031   9.203   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.580  10.185   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.342   7.474   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.778   6.389   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.873   7.635   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564   8.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.936   7.957   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.310   6.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.494   2.652   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.868   1.245   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.336   1.084   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.431   2.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.057   3.737   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.589   3.898   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.025   2.813   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.468   8.118   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334  12.630   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.773  -0.001   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.709  -0.323   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.899   2.169   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.152   4.983   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.652   4.220   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.931   1.567   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.088  10.185   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.215   5.305   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2   11                                                       
CONECT    5    7    8                                                       
CONECT    6    7   10                                                       
CONECT    7    1    5    6                                                  
CONECT    8    2    5   27                                                  
CONECT    9    3   10   19                                                  
CONECT   10    6    9   28                                                  
CONECT   11    4   20   27                                                  
CONECT   12   13   17   18                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   24                                                  
CONECT   17   12   16   28                                                  
CONECT   18   12   25   26                                                  
CONECT   19    9                                                            
CONECT   20   11                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   18                                                            
CONECT   26   18                                                            
CONECT   27    8   11                                                       
CONECT   28   10   17                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0029190
HETATM    1  O1  UNL     1       4.028   2.920  -0.978  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.576   1.830  -0.700  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.714   1.669   0.220  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.127   0.227  -0.093  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.788  -0.397  -0.424  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.057  -0.616   0.865  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.719  -1.228   0.677  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.591  -2.603   0.681  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.370  -3.217   0.512  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.201  -2.468   0.327  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.989  -3.160   0.163  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.308  -1.103   0.320  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.768  -0.299   0.147  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.112  -0.448  -0.048  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.597   0.107  -1.374  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.389  -0.799  -2.078  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.301   1.405  -1.318  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.981   1.552  -2.552  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.371   1.485  -0.257  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.645   1.620  -0.764  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.350   0.259   0.629  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.192   0.437   1.701  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.928   0.114   1.113  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.312   1.355   1.579  1.00  0.00           C  
HETATM   25  O8  UNL     1      -1.247   1.831   1.059  1.00  0.00           O  
HETATM   26  O9  UNL     1      -2.842   2.103   2.620  1.00  0.00           O  
HETATM   27  C18 UNL     1       1.582  -0.503   0.497  1.00  0.00           C  
HETATM   28  O10 UNL     1       4.185   0.608  -1.223  1.00  0.00           O  
HETATM   29  H1  UNL     1       6.545   2.365   0.028  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.449   1.738   1.275  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.827   0.241  -0.929  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.554  -0.179   0.845  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.991  -1.321  -0.983  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.653  -1.321   1.476  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.945   0.363   1.369  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.499  -3.195   0.825  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.277  -4.308   0.516  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.079  -4.145   0.166  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.395  -1.516  -0.074  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.672   0.245  -1.997  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.883  -1.293  -2.763  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.612   2.273  -1.279  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.073   2.501  -2.798  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.158   2.360   0.388  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.712   1.704  -1.727  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.597  -0.609  -0.000  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.640  -0.399   1.994  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.975  -0.672   1.926  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.791   1.892   2.901  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.626   0.591   0.486  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   10   37
CONECT   10   11   12
CONECT   11   38
CONECT   12   13   27   27
CONECT   13   14
CONECT   14   15   23   39
CONECT   15   16   17   40
CONECT   16   41
CONECT   17   18   19   42
CONECT   18   43
CONECT   19   20   21   44
CONECT   20   45
CONECT   21   22   23   46
CONECT   22   47
CONECT   23   24   48
CONECT   24   25   25   26
CONECT   26   49
CONECT   27   50
END

HMDB0029190
     RDKit          3D
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.0283    2.9201   -0.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    1.8298   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137    1.6687    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1269    0.2272   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.3971   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.6158    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -1.2278    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -2.6033    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -3.2165    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -2.4678    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -3.1596    0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.1032    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -0.2988    0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -0.4480   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    0.1068   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888   -0.7988   -2.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    1.4053   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806    1.5515   -2.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3712    1.4850   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    1.6204   -0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505    0.2592    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922    0.4372    1.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    0.1139    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    1.3548    1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    1.8311    1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    2.1027    2.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -0.5028    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    0.6084   -1.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5446    2.3649    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    1.7378    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    0.2413   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544   -0.1793    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906   -1.3206   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532   -1.3206    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447    0.3633    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -3.1950    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -4.3075    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -4.1446    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -1.5162   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    0.2449   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826   -1.2925   -2.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    2.2734   -1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0728    2.5010   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577    2.3604    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121    1.7039   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5972   -0.6087   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6397   -0.3993    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745   -0.6718    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    1.8922    2.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    0.5905    0.4857 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  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 12 27  2  0
  5 28  1  0
 28  2  1  0
 27  7  1  0
 23 14  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
  9 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-(3',4'-Dihydroxyphenyl)-g-valerolactone-3'-O-glucuronide	Generator
5-(3',4'-Dihydroxyphenyl)-γ-valerolactone-3'-O-glucuronide	Generator
2,3,4,5-Tetrahydroxy-6-{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}cyclohexane-1-carboxylate	HMDB

Chemical Formula

C₁₈H₂₂O₁₀

Average Molecular Weight

398.3613

Monoisotopic Molecular Weight

398.121296924

IUPAC Name

2,3,4,5-tetrahydroxy-6-{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}cyclohexane-1-carboxylic acid

Traditional Name

2,3,4,5-tetrahydroxy-6-{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}cyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(O)C(C(OC2=C(O)C=CC(CC3CCC(=O)O3)=C2)C1O)C(O)=O

InChI Identifier

InChI=1S/C18H22O10/c19-9-3-1-7(5-8-2-4-11(20)27-8)6-10(9)28-17-12(18(25)26)13(21)14(22)15(23)16(17)24/h1,3,6,8,12-17,19,21-24H,2,4-5H2,(H,25,26)

InChI Key

RALBOGKBFZBDKY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Beta-hydroxy acid
Cyclohexanol
Phenol
Cyclitol or derivatives
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Gamma butyrolactone
Hydroxy acid
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Ether
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

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	12.4 g/L	ALOGPS
logP	-0.49	ALOGPS
logP	-1.2	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	90.18 m³·mol⁻¹	ChemAxon
Polarizability	37.68 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]+	192.421	31661259
DarkChem	[M-H]-	189.959	31661259
DeepCCS	[M+H]+	192.355	30932474
DeepCCS	[M-H]-	189.721	30932474
DeepCCS	[M-2H]-	224.45	30932474
DeepCCS	[M+Na]+	200.74	30932474
AllCCS	[M+H]+	192.1	32859911
AllCCS	[M+H-H2O]+	189.6	32859911
AllCCS	[M+NH4]+	194.5	32859911
AllCCS	[M+Na]+	195.1	32859911
AllCCS	[M-H]-	188.8	32859911
AllCCS	[M+Na-2H]-	188.9	32859911
AllCCS	[M+HCOO]-	189.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.34 minutes	32390414
Predicted by Siyang on May 30, 2022	10.528 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.65 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	227.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1271.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	210.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	86.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	75.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	330.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	342.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	578.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	662.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	333.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1058.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	217.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	239.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	500.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	296.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	313.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide	OC1C(O)C(O)C(C(OC2=C(O)C=CC(CC3CCC(=O)O3)=C2)C1O)C(O)=O	5127.1	Standard polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide	OC1C(O)C(O)C(C(OC2=C(O)C=CC(CC3CCC(=O)O3)=C2)C1O)C(O)=O	3572.5	Standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide	OC1C(O)C(O)C(C(OC2=C(O)C=CC(CC3CCC(=O)O3)=C2)C1O)C(O)=O	3755.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(O)C(C(=O)O)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C1O	3544.7	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(O)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(C(=O)O)C1O	3549.5	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(O)C(O)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C1C(=O)O	3522.0	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O)C(O)C(O)C(O)C1C(=O)O	3530.9	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(O)C(O)C(C(=O)O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	3520.8	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TMS,isomer #6	C[Si](C)(C)OC(=O)C1C(O)C(O)C(O)C(O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	3489.2	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #1	C[Si](C)(C)OC1C(O)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(C(=O)O)C(O)C1O[Si](C)(C)C	3494.5	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC1C(O)C(O)C(O[Si](C)(C)C)C(C(=O)O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	3467.7	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O)C(O)C(O)C(O[Si](C)(C)C)C1C(=O)O	3470.6	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(O)C(O)C(O)C1O[Si](C)(C)C	3430.6	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O[Si](C)(C)C)C(O)C(O)C(O)C1C(=O)O	3475.3	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #14	C[Si](C)(C)OC(=O)C1C(O)C(O)C(O)C(O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O[Si](C)(C)C	3444.5	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #15	C[Si](C)(C)OC(=O)C1C(O)C(O)C(O)C(O[Si](C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	3419.1	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1C(O)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(C(=O)O)C(O[Si](C)(C)C)C1O	3477.2	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1C(O)C(O)C(O[Si](C)(C)C)C(O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	3432.3	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O)C(O[Si](C)(C)C)C(O)C(O)C1C(=O)O	3478.6	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1C(O)C(O)C(C(=O)O)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C1O[Si](C)(C)C	3482.7	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(C(=O)O)C1O	3476.7	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O)C(O)C(O[Si](C)(C)C)C(O)C1C(=O)O	3486.4	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1C(O)C(O[Si](C)(C)C)C(O)C(O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	3454.4	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TMS,isomer #9	C[Si](C)(C)OC1C(O)C(O)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(C(=O)O)C1O[Si](C)(C)C	3478.2	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC1C(O)C(C(=O)O)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3460.4	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)C1C(=O)O	3457.5	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C1C(=O)O	3446.2	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1C(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	3390.1	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C(=O)O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	3436.5	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1C(=O)O	3437.3	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #15	C[Si](C)(C)OC(=O)C1C(O)C(O[Si](C)(C)C)C(O)C(O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O[Si](C)(C)C	3398.9	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3380.0	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	3372.0	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C1C(=O)O	3436.8	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1C(OC2=CC(CC3CCC(=O)O3)=CC=C2O[Si](C)(C)C)C(O)C(O)C(O)C1O[Si](C)(C)C	3379.1	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1C(=O)O	3432.4	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1C(O)C(O)C(O)C(O[Si](C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O[Si](C)(C)C	3376.7	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	3387.8	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC1C(O)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3448.2	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(C(=O)O)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C1O[Si](C)(C)C	3444.3	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1C(=O)O	3439.9	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3389.4	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1C(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	3372.8	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1C(O)C(O)C(O[Si](C)(C)C)C(O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O[Si](C)(C)C	3378.1	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3423.9	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1C(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O[Si](C)(C)C	3348.6	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1C(=O)O	3405.4	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1C(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O[Si](C)(C)C	3366.9	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3337.3	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #14	C[Si](C)(C)OC(=O)C1C(OC2=CC(CC3CCC(=O)O3)=CC=C2O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3343.8	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O[Si](C)(C)C	3344.1	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	3341.4	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1C(=O)O	3419.7	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1C(=O)O	3401.3	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O[Si](C)(C)C	3360.8	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #6	C[Si](C)(C)OC(=O)C1C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3340.1	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	3345.4	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1C(=O)O	3410.5	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC(=O)C1C(OC2=CC(CC3CCC(=O)O3)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3360.1	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1C(=O)O	3409.5	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3308.1	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O[Si](C)(C)C	3335.8	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1C(OC2=CC(CC3CCC(=O)O3)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3335.7	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O[Si](C)(C)C	3353.6	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1C(OC2=CC(CC3CCC(=O)O3)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3342.4	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1C(OC2=CC(CC3CCC(=O)O3)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3333.7	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(C(=O)O)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C1O	3826.6	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(C(=O)O)C1O	3833.6	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(O)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C1C(=O)O	3793.1	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O)C(O)C(O)C(O)C1C(=O)O	3794.5	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(O)C(C(=O)O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	3799.6	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)C(O)C(O)C(O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	3771.5	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3965.8	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	3930.4	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1C(=O)O	3922.4	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3897.0	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)C1C(=O)O	3937.1	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)C(O)C(O)C(O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O[Si](C)(C)C(C)(C)C	3903.6	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	3892.4	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3961.5	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	3912.4	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1C(=O)O	3940.9	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(C(=O)O)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C1O[Si](C)(C)C(C)(C)C	3941.8	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(C(=O)O)C1O	3961.2	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1C(=O)O	3955.8	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	3937.5	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(C(=O)O)C1O[Si](C)(C)C(C)(C)C	3935.0	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(C(=O)O)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4120.0	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1C(=O)O	4080.9	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1C(=O)O	4104.4	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	4088.4	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	4114.3	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1C(=O)O	4076.3	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O[Si](C)(C)C(C)(C)C	4087.3	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4055.3	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	4048.3	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1C(=O)O	4076.7	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1C(OC2=CC(CC3CCC(=O)O3)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4043.6	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1C(=O)O	4101.0	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O[Si](C)(C)C(C)(C)C	4053.0	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	4079.7	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4114.7	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C1O[Si](C)(C)C(C)(C)C	4119.4	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1C(=O)O	4098.8	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4092.8	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	4050.8	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O[Si](C)(C)C(C)(C)C	4064.7	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4257.1	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O[Si](C)(C)C(C)(C)C	4224.7	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1C(=O)O	4277.5	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O[Si](C)(C)C(C)(C)C	4264.9	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4230.7	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1C(OC2=CC(CC3CCC(=O)O3)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4225.9	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O[Si](C)(C)C(C)(C)C	4226.3	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	4212.9	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1C(=O)O	4268.3	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1C(=O)O	4265.6	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O[Si](C)(C)C(C)(C)C	4256.7	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4227.8	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1=CC(CC2CCC(=O)O2)=CC=C1O	4234.8	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1C(=O)O	4276.5	Semi standard non polar	33892256
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1C(OC2=CC(CC3CCC(=O)O3)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4264.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-067i-9638000000-940f052098ec4208fff6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-00di-2120019000-658469b24bf63babcce8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-dihydroxyphenyl)-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'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (TMS_4_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (TMS_4_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (TMS_5_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (TMS_5_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (TBDMS_2_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (TBDMS_3_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (TBDMS_3_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (TBDMS_3_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (TBDMS_3_18) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (TBDMS_3_20) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-dihydroxyphenyl)-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'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (TBDMS_4_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (TBDMS_4_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (TBDMS_4_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (TBDMS_4_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (TBDMS_4_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS (TBDMS_4_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4'-dihydroxyphenyl)-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'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide GC-MS ("5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide,3TMS,#8" 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'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 10V, Positive-QTOF	splash10-001j-0009000000-e85b74a2134cc55833c3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 20V, Positive-QTOF	splash10-01x9-0019000000-a0e0eef1f58ba08fca4e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 40V, Positive-QTOF	splash10-052f-1913000000-dc16fb83b51f9125d535	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 10V, Negative-QTOF	splash10-0udj-0009000000-47fe52993d4c67b064ac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 20V, Negative-QTOF	splash10-0zg0-0119000000-5c4628f10c9b06c111c8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 40V, Negative-QTOF	splash10-01ox-9720000000-146d69087caea1813f4a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 10V, Positive-QTOF	splash10-000t-0019000000-251c8623443aaf77b8d1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 20V, Positive-QTOF	splash10-01q9-1119000000-4d0019a7d859dbc2ee1f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 40V, Positive-QTOF	splash10-0ab9-4933000000-ae4dad946cb4b18faa43	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 10V, Negative-QTOF	splash10-002s-0419000000-d72e75af3be1d5ff5ea7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 20V, Negative-QTOF	splash10-05fr-2936000000-d46d8fb7a7bc16fde915	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide 40V, Negative-QTOF	splash10-0a4i-8893000000-380061adcb8e8f4783c5	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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
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	20853910	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	26269369	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	26269369	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Diabetes mellitus	23637065	details

Associated Disorders and Diseases

Disease References

Diabetes mellitus type 2
Llorach R, Urpi-Sarda M, Tulipani S, Garcia-Aloy M, Monagas M, Andres-Lacueva C: Metabolomic fingerprint in patients at high risk of cardiovascular disease by cocoa intervention. Mol Nutr Food Res. 2013 Jun;57(6):962-73. doi: 10.1002/mnfr.201200736. Epub 2013 May 2. [PubMed:23637065 ]

Associated OMIM IDs

125853 (Diabetes mellitus type 2)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093653

KNApSAcK ID

Not Available

Chemspider ID

35032833

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124202092

PDB ID

Not Available

ChEBI ID

89287

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 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide (HMDB0029190)

MOL for HMDB0029190 (5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

3D MOL for HMDB0029190 (5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

3D SDF for HMDB0029190 (5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

3D-SDF for HMDB0029190 (5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

PDB for HMDB0029190 (5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

3D PDB for HMDB0029190 (5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

SMILES for HMDB0029190 (5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

INCHI for HMDB0029190 (5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

Structure for HMDB0029190 (5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

3D Structure for HMDB0029190 (5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra