Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:18:20 UTC

Update Date

2021-09-14 15:16:42 UTC

HMDB ID

HMDB0059992

Secondary Accession Numbers

HMDB59992

Metabolite Identification

Common Name

5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide

Description

5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-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. 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-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


  Mrv1652304062013132D          

 26 28  0  0  0  0            999 V2000
    4.4491    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -1.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -0.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2187    0.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    0.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3621    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3621    1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7911    1.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766   -0.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766    2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2187    2.2453    0.0000 C   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
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 15 14  1  0  0  0  0
 17 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  0  0  0  0
 20 25  1  0  0  0  0
 17 26  1  0  0  0  0
  6 14  1  0  0  0  0
M  END

HMDB0059992
     RDKit          3D
5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide
 54 56  0  0  0  0  0  0  0  0999 V2000
   -1.8425    2.1430    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.5709   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    0.1759   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -0.1589    0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -0.4927    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983   -0.8035    1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -1.1504    1.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -1.1990    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506   -1.5905    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285   -0.4438    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    0.6156    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568    0.1375   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860   -0.2981    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9514   -0.1417    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9967   -0.8996    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -0.8919   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -0.5408   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531   -0.7754   -0.8717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169   -0.6774    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528   -1.9692    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -1.8020    1.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608   -2.4922   -0.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281    0.4903   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4909    0.1488   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    1.4752   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654    2.7976   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    1.4458    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    3.0691    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429    2.4309    1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    2.2691   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    0.1553   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -0.7719    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909   -1.3941    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635   -2.0577   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032   -2.3234    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505   -0.0635    2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165    1.6099    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    0.7325   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -0.7613   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001    0.9410   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -0.9262   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -0.3193   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -0.4682    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -2.7110    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7054   -2.3608    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -3.4699   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    0.9825    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394    1.0500   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3316   -0.1044   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748   -0.6656   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105    1.0159   -1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462    2.8650   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    2.9941   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395    3.6085   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  8 16  1  0
 16 17  2  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  2  1  0
 17  5  1  0
 15 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
M  END


  Mrv1652304062013132D          

 26 28  0  0  0  0            999 V2000
    4.4491    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -1.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -0.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2187    0.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    0.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3621    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3621    1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7911    1.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766   -0.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766    2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2187    2.2453    0.0000 C   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
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 15 14  1  0  0  0  0
 17 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  0  0  0  0
 20 25  1  0  0  0  0
 17 26  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059992

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(C)C(OC2=CC=C(CC3CCC(=O)O3)C=C2)OC(C(O)O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O6/c1-11-12(2)18(19(22)23)26-20(13(11)3)25-15-6-4-14(5-7-15)10-16-8-9-17(21)24-16/h4-7,11-13,16,18-20,22-23H,8-10H2,1-3H3

> <INCHI_KEY>
DCVIOAHIQDCAHO-UHFFFAOYSA-N

> <FORMULA>
C20H28O6

> <MOLECULAR_WEIGHT>
364.4327

> <EXACT_MASS>
364.188588628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.28740293419838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-{[6-(dihydroxymethyl)-3,4,5-trimethyloxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
3.102105258333333

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.385621277535282

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.414512659020945

> <JCHEM_PKA_STRONGEST_BASIC>
-4.235421642840813

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
94.2716

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4-{[6-(dihydroxymethyl)-3,4,5-trimethyloxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059992
     RDKit          3D
5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide
 54 56  0  0  0  0  0  0  0  0999 V2000
   -1.8425    2.1430    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.5709   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    0.1759   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -0.1589    0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -0.4927    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983   -0.8035    1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -1.1504    1.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -1.1990    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506   -1.5905    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285   -0.4438    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    0.6156    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568    0.1375   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860   -0.2981    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9514   -0.1417    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9967   -0.8996    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -0.8919   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -0.5408   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531   -0.7754   -0.8717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169   -0.6774    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528   -1.9692    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -1.8020    1.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608   -2.4922   -0.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281    0.4903   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4909    0.1488   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    1.4752   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654    2.7976   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    1.4458    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    3.0691    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429    2.4309    1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    2.2691   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    0.1553   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -0.7719    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909   -1.3941    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635   -2.0577   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032   -2.3234    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505   -0.0635    2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165    1.6099    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    0.7325   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -0.7613   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001    0.9410   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -0.9262   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -0.3193   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -0.4682    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -2.7110    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7054   -2.3608    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -3.4699   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    0.9825    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394    1.0500   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3316   -0.1044   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748   -0.6656   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105    1.0159   -1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462    2.8650   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    2.9941   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395    3.6085   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  8 16  1  0
 16 17  2  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  2  1  0
 17  5  1  0
 15 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  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       8.305   1.045   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.971   0.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.971  -1.265   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.305  -2.035   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.639  -1.265   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.639   0.275   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.638  -2.035   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.304  -1.265   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.143   0.267   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.637   0.587   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.867  -0.747   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.897  -1.891   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.335  -0.908   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.608   1.111   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.942   1.881   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.276   4.191   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.942   3.421   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.276   1.111   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.609   1.881   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.609   3.421   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.943   1.111   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.277   1.881   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      16.943  -0.429   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.276   5.731   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.943   4.191   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.608   4.191   0.000  0.00  0.00           C+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   14                                                  
CONECT    7    3    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12    8   11                                                       
CONECT   13   11                                                            
CONECT   14   15    6                                                       
CONECT   15   14   17   18                                                  
CONECT   16   17   20   24                                                  
CONECT   17   15   16   26                                                  
CONECT   18   15   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   16   19   25                                                  
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   16                                                            
CONECT   25   20                                                            
CONECT   26   17                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0059992
HETATM    1  C1  UNL     1      -1.842   2.143   0.837  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.031   1.571  -0.548  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.421   0.176  -0.655  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.702  -0.159   0.493  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.616  -0.493   0.533  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.198  -0.803   1.753  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.524  -1.150   1.875  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.339  -1.199   0.739  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.751  -1.590   0.885  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.628  -0.444   1.240  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.569   0.616   0.191  1.00  0.00           C  
HETATM   12  C11 UNL     1       6.657   0.138  -0.783  1.00  0.00           C  
HETATM   13  C12 UNL     1       7.686  -0.298   0.202  1.00  0.00           C  
HETATM   14  O2  UNL     1       8.951  -0.142   0.098  1.00  0.00           O  
HETATM   15  O3  UNL     1       6.997  -0.900   1.240  1.00  0.00           O  
HETATM   16  C13 UNL     1       2.765  -0.892  -0.475  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.412  -0.541  -0.575  1.00  0.00           C  
HETATM   18  O4  UNL     1      -2.453  -0.775  -0.872  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.317  -0.677   0.194  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.053  -1.969   0.452  1.00  0.00           C  
HETATM   21  O5  UNL     1      -4.899  -1.802   1.530  1.00  0.00           O  
HETATM   22  O6  UNL     1      -4.661  -2.492  -0.664  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.228   0.490  -0.033  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.491   0.149  -0.753  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.471   1.475  -0.926  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.165   2.798  -1.005  1.00  0.00           C  
HETATM   27  H1  UNL     1      -1.329   1.446   1.528  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.238   3.069   0.823  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.843   2.431   1.230  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.545   2.269  -1.261  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.838   0.155  -1.593  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.585  -0.772   2.647  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.991  -1.394   2.814  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.163  -2.058  -0.035  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.803  -2.323   1.740  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.451  -0.063   2.266  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.917   1.610   0.563  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.596   0.733  -0.295  1.00  0.00           H  
HETATM   39  H13 UNL     1       6.307  -0.761  -1.305  1.00  0.00           H  
HETATM   40  H14 UNL     1       7.000   0.941  -1.433  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.363  -0.926  -1.400  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.067  -0.319  -1.575  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.713  -0.468   1.104  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.272  -2.711   0.775  1.00  0.00           H  
HETATM   45  H19 UNL     1      -5.705  -2.361   1.492  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.513  -3.470  -0.762  1.00  0.00           H  
HETATM   47  H21 UNL     1      -4.472   0.983   0.926  1.00  0.00           H  
HETATM   48  H22 UNL     1      -6.139   1.050  -0.745  1.00  0.00           H  
HETATM   49  H23 UNL     1      -5.332  -0.104  -1.819  1.00  0.00           H  
HETATM   50  H24 UNL     1      -6.075  -0.666  -0.298  1.00  0.00           H  
HETATM   51  H25 UNL     1      -3.511   1.016  -1.952  1.00  0.00           H  
HETATM   52  H26 UNL     1      -5.046   2.865  -0.322  1.00  0.00           H  
HETATM   53  H27 UNL     1      -4.589   2.994  -2.032  1.00  0.00           H  
HETATM   54  H28 UNL     1      -3.439   3.608  -0.824  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   25   30
CONECT    3    4   18   31
CONECT    4    5
CONECT    5    6    6   17
CONECT    6    7   32
CONECT    7    8    8   33
CONECT    8    9   16
CONECT    9   10   34   35
CONECT   10   11   15   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   14   15
CONECT   16   17   17   41
CONECT   17   42
CONECT   18   19
CONECT   19   20   23   43
CONECT   20   21   22   44
CONECT   21   45
CONECT   22   46
CONECT   23   24   25   47
CONECT   24   48   49   50
CONECT   25   26   51
CONECT   26   52   53   54
END

HMDB0059992
     RDKit          3D
5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide
 54 56  0  0  0  0  0  0  0  0999 V2000
   -1.8425    2.1430    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.5709   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    0.1759   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -0.1589    0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -0.4927    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983   -0.8035    1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -1.1504    1.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -1.1990    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506   -1.5905    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285   -0.4438    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    0.6156    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568    0.1375   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860   -0.2981    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9514   -0.1417    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9967   -0.8996    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -0.8919   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -0.5408   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531   -0.7754   -0.8717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169   -0.6774    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528   -1.9692    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -1.8020    1.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608   -2.4922   -0.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281    0.4903   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4909    0.1488   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    1.4752   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654    2.7976   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    1.4458    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    3.0691    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429    2.4309    1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    2.2691   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    0.1553   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -0.7719    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909   -1.3941    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635   -2.0577   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032   -2.3234    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505   -0.0635    2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165    1.6099    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    0.7325   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -0.7613   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001    0.9410   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -0.9262   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -0.3193   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -0.4682    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -2.7110    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7054   -2.3608    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -3.4699   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    0.9825    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394    1.0500   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3316   -0.1044   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748   -0.6656   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105    1.0159   -1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462    2.8650   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    2.9941   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395    3.6085   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  8 16  1  0
 16 17  2  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  2  1  0
 17  5  1  0
 15 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(4'-Hydroxyphenyl)-g-valerolactone-4'-O-glucuronide	Generator
5-(4'-Hydroxyphenyl)-γ-valerolactone-4'-O-glucuronide	Generator

Chemical Formula

C₂₀H₂₈O₆

Average Molecular Weight

364.4327

Monoisotopic Molecular Weight

364.188588628

IUPAC Name

5-[(4-{[6-(dihydroxymethyl)-3,4,5-trimethyloxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

Traditional Name

5-[(4-{[6-(dihydroxymethyl)-3,4,5-trimethyloxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

CAS Registry Number

Not Available

SMILES

CC1C(C)C(OC2=CC=C(CC3CCC(=O)O3)C=C2)OC(C(O)O)C1C

InChI Identifier

InChI=1S/C20H28O6/c1-11-12(2)18(19(22)23)26-20(13(11)3)25-15-6-4-14(5-7-15)10-16-8-9-17(21)24-16/h4-7,11-13,16,18-20,22-23H,8-10H2,1-3H3

InChI Key

DCVIOAHIQDCAHO-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
Monocyclic benzene moiety
Gamma butyrolactone
Oxane
Tetrahydrofuran
Carboxylic acid ester
Lactone
Acetal
Carbonyl hydrate
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
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: HMDB0059992)

Organ

Liver (HMDB: HMDB0059992)
Kidney (HMDB: HMDB0059992)

Excreta

Biofluid or Excreta

Urine (PMID: 22827565)

Cellular substructure

Membrane (HMDB: HMDB0059992)

Source

Endogenous

Endogenous (HMDB: HMDB0059992)

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	0.16 g/L	ALOGPS
logP	1.84	ALOGPS
logP	3.1	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.41	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.27 m³·mol⁻¹	ChemAxon
Polarizability	39.29 Å³	ChemAxon
Number of Rings	3	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]+	187.4	31661259
DarkChem	[M-H]-	183.364	31661259
DeepCCS	[M+H]+	187.611	30932474
DeepCCS	[M-H]-	185.253	30932474
DeepCCS	[M-2H]-	219.31	30932474
DeepCCS	[M+Na]+	194.663	30932474
AllCCS	[M+H]+	189.7	32859911
AllCCS	[M+H-H2O]+	186.9	32859911
AllCCS	[M+NH4]+	192.3	32859911
AllCCS	[M+Na]+	193.1	32859911
AllCCS	[M-H]-	188.9	32859911
AllCCS	[M+Na-2H]-	189.5	32859911
AllCCS	[M+HCOO]-	190.2	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.	6.29 minutes	32390414
Predicted by Siyang on May 30, 2022	13.7893 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.0 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2486.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	271.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	188.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	145.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	579.4 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	526.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	134.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1110.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	556.1 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	1371.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	349.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	407.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	229.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	239.5 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	9.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide	CC1C(C)C(OC2=CC=C(CC3CCC(=O)O3)C=C2)OC(C(O)O)C1C	3799.7	Standard polar	33892256
5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide	CC1C(C)C(OC2=CC=C(CC3CCC(=O)O3)C=C2)OC(C(O)O)C1C	2739.6	Standard non polar	33892256
5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide	CC1C(C)C(OC2=CC=C(CC3CCC(=O)O3)C=C2)OC(C(O)O)C1C	3066.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,1TMS,isomer #1	CC1C(OC2=CC=C(CC3CCC(=O)O3)C=C2)OC(C(O)O[Si](C)(C)C)C(C)C1C	3021.2	Semi standard non polar	33892256
5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TMS,isomer #1	CC1C(OC2=CC=C(CC3CCC(=O)O3)C=C2)OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(C)C1C	3002.9	Semi standard non polar	33892256
5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,1TBDMS,isomer #1	CC1C(OC2=CC=C(CC3CCC(=O)O3)C=C2)OC(C(O)O[Si](C)(C)C(C)(C)C)C(C)C1C	3261.0	Semi standard non polar	33892256
5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide,2TBDMS,isomer #1	CC1C(OC2=CC=C(CC3CCC(=O)O3)C=C2)OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C)C1C	3423.4	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 - 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0592-9454000000-7e6ba880a923ef05f38f	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-006x-7621900000-cc92f678c111a287cc78	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-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-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-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 - 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 10V, Positive-QTOF	splash10-014j-0419000000-06f9f34b691483eaebb9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 20V, Positive-QTOF	splash10-06fr-2924000000-a7a143f0fa4c57a93fe9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 40V, Positive-QTOF	splash10-0a4i-9500000000-edd84db322e73b2d01cb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 10V, Negative-QTOF	splash10-03di-0109000000-06e80de9561745a21f0f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 20V, Negative-QTOF	splash10-014j-2619000000-58218c36707f7289fb9f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 40V, Negative-QTOF	splash10-0006-9400000000-d5a252a6fae567fb146c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 10V, Positive-QTOF	splash10-014i-0019000000-07d66e15ce802d940022	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 20V, Positive-QTOF	splash10-0ara-1169000000-b7740bdb0243efc043f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 40V, Positive-QTOF	splash10-052f-8923000000-a06f2082b95f3b67cabc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 10V, Negative-QTOF	splash10-01r2-0119000000-bdea0d22617b335124db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 20V, Negative-QTOF	splash10-07bf-4958000000-56a3a25175568d1a0b56	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 40V, Negative-QTOF	splash10-0006-2910000000-6eb07be4be27cd225d37	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

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

124202063

PDB ID

Not Available

ChEBI ID

88747

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide (HMDB0059992)

MOL for HMDB0059992 (5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide)

3D MOL for HMDB0059992 (5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide)

3D SDF for HMDB0059992 (5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide)

3D-SDF for HMDB0059992 (5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide)

PDB for HMDB0059992 (5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide)

3D PDB for HMDB0059992 (5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide)

SMILES for HMDB0059992 (5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide)

INCHI for HMDB0059992 (5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide)

Structure for HMDB0059992 (5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide)

3D Structure for HMDB0059992 (5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra