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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:17:33 UTC

Update Date

2021-09-14 15:41:34 UTC

HMDB ID

HMDB0059980

Secondary Accession Numbers

HMDB59980

Metabolite Identification

Common Name

4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide

Description

4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. 4-Hydroxy-5-(phenyl)-valeric acid-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


  Mrv1652304062013122D          

 26 27  0  0  0  0            999 V2000
   -0.2062    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6365   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3509   -1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3509   -2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6365   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9220   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6365   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0654   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6365   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0654   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3510   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 20 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 17 22  1  1  0  0  0
 16 23  1  6  0  0  0
 18 24  1  6  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
M  END

HMDB0059980
     RDKit          3D
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide
 48 49  0  0  0  0  0  0  0  0999 V2000
   -0.9520    1.0489   -2.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523    0.9604   -1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    1.1732   -1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.6848   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053   -0.7940   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -1.1919    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268   -1.1422    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.7242    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -1.5574   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760   -1.1876   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    0.0593   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    0.9156    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    0.5237    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    0.6773   -0.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    0.4802   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -0.8049    0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227   -0.9896   -0.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4612   -2.3885    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -2.6395   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -3.3974    0.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920   -0.0954    0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1645   -0.3529    0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236    1.3368    0.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1327    2.2377    1.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301    1.5467    0.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6877    2.7794    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    0.8104   -2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    2.2971   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    0.9262   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579    1.2696    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400   -1.3366   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -2.1736    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -0.5586    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -2.2364    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -2.5434   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006   -1.8940   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548    0.3241   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422    1.8920    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148    1.1980    1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    0.5924   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835   -0.6411   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5366   -3.5728    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -0.2647    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727    0.1380   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793    1.4689   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7900    2.7635    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    1.4812    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    2.9014   -0.8488 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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 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  8  1  0
 25 15  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  6
 20 42  1  0
 21 43  1  1
 22 44  1  0
 23 45  1  6
 24 46  1  0
 25 47  1  1
 26 48  1  0
M  END


  Mrv1652304062013122D          

 26 27  0  0  0  0            999 V2000
   -0.2062    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6365   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3509   -1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3509   -2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6365   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9220   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6365   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0654   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6365   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0654   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3510   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 20 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 17 22  1  1  0  0  0
 16 23  1  6  0  0  0
 18 24  1  6  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059980

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCC(=O)OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O9/c18-10(8-9-4-2-1-3-5-9)6-7-11(19)25-17-14(22)12(20)13(21)15(26-17)16(23)24/h1-5,10,12-15,17-18,20-22H,6-8H2,(H,23,24)/t10?,12-,13-,14+,15-,17?/m1/s1

> <INCHI_KEY>
IMTGYVWDOAJQQP-UFZVYEDBSA-N

> <FORMULA>
C17H22O9

> <MOLECULAR_WEIGHT>
370.3512

> <EXACT_MASS>
370.126382302

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.67605954647187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-3,4,5-trihydroxy-6-[(4-hydroxy-5-phenylpentanoyl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.38981198200000045

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212175192792575

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.192207614505711

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7411221172614155

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
85.13669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S)-3,4,5-trihydroxy-6-[(4-hydroxy-5-phenylpentanoyl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059980
     RDKit          3D
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide
 48 49  0  0  0  0  0  0  0  0999 V2000
   -0.9520    1.0489   -2.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523    0.9604   -1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    1.1732   -1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.6848   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053   -0.7940   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -1.1919    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268   -1.1422    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.7242    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -1.5574   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760   -1.1876   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    0.0593   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    0.9156    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    0.5237    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    0.6773   -0.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    0.4802   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -0.8049    0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227   -0.9896   -0.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4612   -2.3885    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -2.6395   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -3.3974    0.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920   -0.0954    0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1645   -0.3529    0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236    1.3368    0.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1327    2.2377    1.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301    1.5467    0.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6877    2.7794    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    0.8104   -2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    2.2971   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    0.9262   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579    1.2696    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400   -1.3366   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -2.1736    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -0.5586    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -2.2364    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -2.5434   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006   -1.8940   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548    0.3241   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422    1.8920    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148    1.1980    1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    0.5924   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835   -0.6411   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5366   -3.5728    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -0.2647    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727    0.1380   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793    1.4689   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7900    2.7635    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    1.4812    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    2.9014   -0.8488 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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 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  8  1  0
 25 15  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  6
 20 42  1  0
 21 43  1  1
 22 44  1  0
 23 45  1  6
 24 46  1  0
 25 47  1  1
 26 48  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -0.385   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.719  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.719  -1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.385  -2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.949  -1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.949  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.052  -2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.386  -1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.720  -2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.053  -1.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.387  -2.695   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.386  -0.385   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -9.721  -1.925   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -8.387  -4.235   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -11.054  -2.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.388  -1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.722  -2.695   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.722  -4.235   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.388  -5.005   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -11.054  -4.235   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -12.388  -6.545   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -15.055  -1.925   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -12.388  -0.385   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -15.055  -5.005   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -11.054  -7.315   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -13.722  -7.315   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    3    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   13   14                                                  
CONECT   12    8                                                            
CONECT   13   11   15                                                       
CONECT   14   11                                                            
CONECT   15   13   20   16                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   15   19                                                       
CONECT   21   19   25   26                                                  
CONECT   22   17                                                            
CONECT   23   16                                                            
CONECT   24   18                                                            
CONECT   25   21                                                            
CONECT   26   21                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0059980
HETATM    1  O1  UNL     1      -0.952   1.049  -2.565  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.252   0.960  -1.497  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.198   1.173  -1.617  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.043   0.685  -0.502  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.005  -0.794  -0.278  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.719  -1.192   0.003  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.927  -1.142   0.889  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.295  -0.724   0.569  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.182  -1.557  -0.102  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.476  -1.188  -0.401  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.923   0.059  -0.023  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.075   0.916   0.643  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.792   0.524   0.929  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.957   0.677  -0.364  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.349   0.480  -0.282  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.679  -0.805   0.141  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.023  -0.990  -0.063  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.461  -2.389   0.152  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.678  -2.640  -0.021  1.00  0.00           O  
HETATM   20  O6  UNL     1      -3.605  -3.397   0.525  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.792  -0.095   0.896  1.00  0.00           C  
HETATM   22  O7  UNL     1      -6.164  -0.353   0.772  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.524   1.337   0.457  1.00  0.00           C  
HETATM   24  O8  UNL     1      -5.133   2.238   1.326  1.00  0.00           O  
HETATM   25  C17 UNL     1      -3.030   1.547   0.551  1.00  0.00           C  
HETATM   26  O9  UNL     1      -2.688   2.779   0.012  1.00  0.00           O  
HETATM   27  H1  UNL     1       1.564   0.810  -2.605  1.00  0.00           H  
HETATM   28  H2  UNL     1       1.345   2.297  -1.659  1.00  0.00           H  
HETATM   29  H3  UNL     1       3.112   0.926  -0.778  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.858   1.270   0.424  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.440  -1.337  -1.150  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.594  -2.174   0.007  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.532  -0.559   1.759  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.863  -2.236   1.075  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.807  -2.543  -0.394  1.00  0.00           H  
HETATM   36  H10 UNL     1       7.101  -1.894  -0.926  1.00  0.00           H  
HETATM   37  H11 UNL     1       7.955   0.324  -0.273  1.00  0.00           H  
HETATM   38  H12 UNL     1       6.442   1.892   0.933  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.115   1.198   1.456  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.756   0.592  -1.306  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.284  -0.641  -1.092  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.537  -3.573   1.539  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.412  -0.265   1.902  1.00  0.00           H  
HETATM   44  H18 UNL     1      -6.473   0.138  -0.038  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.879   1.469  -0.586  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.790   2.763   0.790  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.754   1.481   1.620  1.00  0.00           H  
HETATM   48  H22 UNL     1      -3.192   2.901  -0.849  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6    7   31
CONECT    6   32
CONECT    7    8   33   34
CONECT    8    9    9   13
CONECT    9   10   35
CONECT   10   11   11   36
CONECT   11   12   37
CONECT   12   13   13   38
CONECT   13   39
CONECT   14   15
CONECT   15   16   25   40
CONECT   16   17
CONECT   17   18   21   41
CONECT   18   19   19   20
CONECT   20   42
CONECT   21   22   23   43
CONECT   22   44
CONECT   23   24   25   45
CONECT   24   46
CONECT   25   26   47
CONECT   26   48
END

HMDB0059980
     RDKit          3D
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide
 48 49  0  0  0  0  0  0  0  0999 V2000
   -0.9520    1.0489   -2.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523    0.9604   -1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    1.1732   -1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.6848   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053   -0.7940   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -1.1919    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268   -1.1422    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.7242    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -1.5574   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760   -1.1876   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    0.0593   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    0.9156    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    0.5237    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    0.6773   -0.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    0.4802   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -0.8049    0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227   -0.9896   -0.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4612   -2.3885    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -2.6395   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -3.3974    0.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920   -0.0954    0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1645   -0.3529    0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236    1.3368    0.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1327    2.2377    1.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301    1.5467    0.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6877    2.7794    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    0.8104   -2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    2.2971   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    0.9262   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579    1.2696    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400   -1.3366   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -2.1736    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -0.5586    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -2.2364    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -2.5434   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006   -1.8940   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548    0.3241   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422    1.8920    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148    1.1980    1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    0.5924   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835   -0.6411   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5366   -3.5728    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -0.2647    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727    0.1380   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793    1.4689   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7900    2.7635    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    1.4812    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    2.9014   -0.8488 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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 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  8  1  0
 25 15  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  6
 20 42  1  0
 21 43  1  1
 22 44  1  0
 23 45  1  6
 24 46  1  0
 25 47  1  1
 26 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Hydroxy-5-(phenyl)-valerate-O-glucuronide	Generator
(2R,3R,4R,5S)-3,4,5-Trihydroxy-6-[(4-hydroxy-5-phenylpentanoyl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₁₇H₂₂O₉

Average Molecular Weight

370.3512

Monoisotopic Molecular Weight

370.126382302

IUPAC Name

(2R,3R,4R,5S)-3,4,5-trihydroxy-6-[(4-hydroxy-5-phenylpentanoyl)oxy]oxane-2-carboxylic acid

Traditional Name

(2R,3R,4R,5S)-3,4,5-trihydroxy-6-[(4-hydroxy-5-phenylpentanoyl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(CCC(=O)OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C17H22O9/c18-10(8-9-4-2-1-3-5-9)6-7-11(19)25-17-14(22)12(20)13(21)15(26-17)16(23)24/h1-5,10,12-15,17-18,20-22H,6-8H2,(H,23,24)/t10?,12-,13-,14+,15-,17?/m1/s1

InChI Key

IMTGYVWDOAJQQP-UFZVYEDBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

O-glucuronide
1-o-glucuronide
Beta-hydroxy acid
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Hydroxy acid
Pyran
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Acetal
Carboxylic acid derivative
Polyol
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 (HMDB: HMDB0059980)

Organ

Liver (HMDB: HMDB0059980)
Kidney (HMDB: HMDB0059980)

Excreta

Biofluid or Excreta

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0059980)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

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	5.43 g/L	ALOGPS
logP	-0.68	ALOGPS
logP	-0.39	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	85.14 m³·mol⁻¹	ChemAxon
Polarizability	36.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	185.405	31661259
DarkChem	[M-H]-	183.888	31661259
DeepCCS	[M+H]+	181.084	30932474
DeepCCS	[M-H]-	178.689	30932474
DeepCCS	[M-2H]-	211.894	30932474
DeepCCS	[M+Na]+	186.997	30932474
AllCCS	[M+H]+	187.4	32859911
AllCCS	[M+H-H2O]+	184.6	32859911
AllCCS	[M+NH4]+	190.0	32859911
AllCCS	[M+Na]+	190.7	32859911
AllCCS	[M-H]-	183.6	32859911
AllCCS	[M+Na-2H]-	183.9	32859911
AllCCS	[M+HCOO]-	184.4	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. Predicted by Afia on May 17, 2022.	4.05 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7227 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.45 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1486.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	210.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	97.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	82.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	298.8 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	355.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	498.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	701.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	365.9 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	1072.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	239.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	249.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	380.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	250.8 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	177.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide	OC(CCC(=O)OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)CC1=CC=CC=C1	4029.1	Standard polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide	OC(CCC(=O)OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)CC1=CC=CC=C1	2987.0	Standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide	OC(CCC(=O)OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)CC1=CC=CC=C1	3142.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,1TMS,isomer #1	C[Si](C)(C)OC(CCC(=O)OC1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)CC1=CC=CC=C1	2891.3	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)C(OC(=O)CCC(O)CC2=CC=CC=C2)O[C@H]1C(=O)O	2900.4	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@H](O)C(OC(=O)CCC(O)CC2=CC=CC=C2)O[C@@H](C(=O)O)[C@@H]1O	2886.9	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1C(OC(=O)CCC(O)CC2=CC=CC=C2)O[C@@H](C(=O)O)[C@H](O)[C@H]1O	2903.3	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(O)CC2=CC=CC=C2)[C@@H](O)[C@H](O)[C@H]1O	2892.5	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(CC2=CC=CC=C2)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2842.1	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(O)CC2=CC=CC=C2)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2887.7	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(CCC(=O)OC1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O)CC1=CC=CC=C1	2859.3	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(CCC(=O)OC1O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O)CC1=CC=CC=C1	2849.0	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC(CCC(=O)OC1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C)CC1=CC=CC=C1	2864.3	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,2TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](O)C(OC(=O)CCC(O)CC2=CC=CC=C2)O[C@@H](C(=O)O)[C@@H]1O[Si](C)(C)C	2893.4	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,2TMS,isomer #6	C[Si](C)(C)O[C@@H]1C(OC(=O)CCC(O)CC2=CC=CC=C2)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H]1O	2908.6	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(O)CC2=CC=CC=C2)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2895.2	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,2TMS,isomer #8	C[Si](C)(C)O[C@@H]1C(OC(=O)CCC(O)CC2=CC=CC=C2)O[C@@H](C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C	2902.3	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(O)CC2=CC=CC=C2)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2882.5	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(CC2=CC=CC=C2)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2859.8	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(O)CC2=CC=CC=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2886.4	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(CC2=CC=CC=C2)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2846.7	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(CC2=CC=CC=C2)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2860.2	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(CCC(=O)OC1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)CC1=CC=CC=C1	2848.3	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(CCC(=O)OC1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)CC1=CC=CC=C1	2866.9	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(CCC(=O)OC1O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)CC1=CC=CC=C1	2856.2	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,3TMS,isomer #7	C[Si](C)(C)O[C@@H]1C(OC(=O)CCC(O)CC2=CC=CC=C2)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2896.2	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(O)CC2=CC=CC=C2)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2877.5	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(O)CC2=CC=CC=C2)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2911.7	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(CC2=CC=CC=C2)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2851.6	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(CC2=CC=CC=C2)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2879.1	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(CC2=CC=CC=C2)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2845.8	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(CCC(=O)OC1O[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)CC1=CC=CC=C1	2847.7	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(O)CC2=CC=CC=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2899.0	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(CC2=CC=CC=C2)O[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	2874.2	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCC(=O)OC1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)CC1=CC=CC=C1	3152.5	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)C(OC(=O)CCC(O)CC2=CC=CC=C2)O[C@H]1C(=O)O	3142.5	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C(OC(=O)CCC(O)CC2=CC=CC=C2)O[C@@H](C(=O)O)[C@@H]1O	3143.2	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1C(OC(=O)CCC(O)CC2=CC=CC=C2)O[C@@H](C(=O)O)[C@H](O)[C@H]1O	3143.1	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(O)CC2=CC=CC=C2)[C@@H](O)[C@H](O)[C@H]1O	3160.4	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(CC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3351.7	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(O)CC2=CC=CC=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3381.9	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCC(=O)OC1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)CC1=CC=CC=C1	3345.5	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCC(=O)OC1O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)CC1=CC=CC=C1	3346.2	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCC(=O)OC1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1	3354.0	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C(OC(=O)CCC(O)CC2=CC=CC=C2)O[C@@H](C(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	3343.8	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1C(OC(=O)CCC(O)CC2=CC=CC=C2)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3355.2	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(O)CC2=CC=CC=C2)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3377.2	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1C(OC(=O)CCC(O)CC2=CC=CC=C2)O[C@@H](C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3353.7	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(O)CC2=CC=CC=C2)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3366.1	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(CC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3557.3	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(O)CC2=CC=CC=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3564.4	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(CC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3535.0	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(CC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3544.2	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCC(=O)OC1O[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)CC1=CC=CC=C1	3517.6	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(CCC(=O)OC1O[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)CC1=CC=CC=C1	3526.2	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CCC(=O)OC1O[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)CC1=CC=CC=C1	3522.1	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1C(OC(=O)CCC(O)CC2=CC=CC=C2)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3548.3	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(O)CC2=CC=CC=C2)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3556.0	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(O)CC2=CC=CC=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3599.1	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(CC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3678.5	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(CC2=CC=CC=C2)O[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	3724.0	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(CC2=CC=CC=C2)O[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	3680.0	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCC(=O)OC1O[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)CC1=CC=CC=C1	3680.8	Semi standard non polar	33892256
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1OC(OC(=O)CCC(O)CC2=CC=CC=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3746.4	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 - 4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k96-9212000000-1da0738639a5b9a74898	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-0006-3761059000-da4dbab71043eb8f5f63	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide 10V, Positive-QTOF	splash10-004i-0904000000-9687b7b184096c80da83	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide 20V, Positive-QTOF	splash10-004i-2901000000-48758fc8ff557e2d29fb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide 40V, Positive-QTOF	splash10-00bd-9800000000-8886ba170006ed925787	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide 10V, Negative-QTOF	splash10-004i-0903000000-5418151fefd9dd5d4458	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide 20V, Negative-QTOF	splash10-004l-2901000000-c1a523c5628faa08e7a9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide 40V, Negative-QTOF	splash10-0006-7900000000-836700e26c55a03dbb40	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide 10V, Positive-QTOF	splash10-0fk9-0209000000-951c89c5328005e1c9e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide 20V, Positive-QTOF	splash10-052f-8901000000-9c63c5450055359dcd10	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide 40V, Positive-QTOF	splash10-002f-4900000000-cdd124a0392a20002790	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide 10V, Negative-QTOF	splash10-00kf-1905000000-364759cd37df9bbd4262	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide 20V, Negative-QTOF	splash10-052f-6912000000-b1c070734222081c7659	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide 40V, Negative-QTOF	splash10-052f-9511000000-d55acbf171f7dfe29132	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

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

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

Not Available

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

124202082

PDB ID

Not Available

ChEBI ID

88704

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 4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide (HMDB0059980)

MOL for HMDB0059980 (4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide)

3D MOL for HMDB0059980 (4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide)

3D SDF for HMDB0059980 (4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide)

3D-SDF for HMDB0059980 (4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide)

PDB for HMDB0059980 (4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide)

3D PDB for HMDB0059980 (4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide)

SMILES for HMDB0059980 (4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide)

INCHI for HMDB0059980 (4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide)

Structure for HMDB0059980 (4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide)

3D Structure for HMDB0059980 (4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra