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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 18:21:13 UTC

Update Date

2022-03-07 03:18:17 UTC

HMDB ID

HMDB0240475

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide

Description

5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide.

Structure

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


  Mrv1652310081920212D          

 32 34  0  0  1  0            999 V2000
    4.1801    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.7134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1067    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.4759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6078    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.7134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7920    1.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    3.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297    4.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    5.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    6.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    5.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    5.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  1  0  0  0
 17 14  1  0  0  0  0
 18 11  2  0  0  0  0
 12 19  1  6  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 24 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25  9  1  0  0  0  0
 17 25  1  6  0  0  0
 26 15  1  0  0  0  0
 26 17  1  0  0  0  0
 27 10  1  0  0  0  0
 12 28  1  1  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 15 31  1  1  0  0  0
 17 32  1  1  0  0  0
M  END

HMDB0240475
     RDKit          3D
5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide
 46 48  0  0  0  0  0  0  0  0999 V2000
    5.0010    3.5394   -0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    2.3421   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786    1.8301    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    0.3194    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7415    0.2559    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -1.0251   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904   -0.9875   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.4748    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -1.4469    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -0.8991    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -0.9050    0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -0.4245   -0.3957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1127    0.6229    0.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    0.9458   -0.5410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6233    2.3269   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996    2.8112   -0.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599    3.0853    0.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037   -0.0568   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1805    0.4254    0.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -1.3513    0.1817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2460   -1.2860    1.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -1.5770   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -2.8018   -0.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -0.4062   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -0.4557   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196    1.3065   -0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340    2.1578    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3657    2.0949   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701   -0.1087    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6321   -0.1131   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719    0.4256    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -0.9990   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.9269    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -1.8922    1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -1.8392    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -0.0002   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609    0.8351   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    3.9921    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8097   -0.3020   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117    0.9537    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2897   -2.2262    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0705   -1.2446    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -1.6137   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394   -2.8789    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    0.0174   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   -0.0452   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  2  0
  5 26  1  0
 26  2  1  0
 25  7  1  0
 22 12  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
  6 33  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  6
 14 37  1  6
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  1
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
M  END


  Mrv1652310081920212D          

 32 34  0  0  1  0            999 V2000
    4.1801    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.7134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1067    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.4759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6078    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.7134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7920    1.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    3.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297    4.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    5.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    6.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    5.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    5.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  1  0  0  0
 17 14  1  0  0  0  0
 18 11  2  0  0  0  0
 12 19  1  6  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 24 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25  9  1  0  0  0  0
 17 25  1  6  0  0  0
 26 15  1  0  0  0  0
 26 17  1  0  0  0  0
 27 10  1  0  0  0  0
 12 28  1  1  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 15 31  1  1  0  0  0
 17 32  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240475

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1(CC2=CC=C(O[C@]3([H])O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C3([H])O)C=C2)CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O9/c18-11-6-5-10(24-11)7-8-1-3-9(4-2-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-4,10,12-15,17,19-21H,5-7H2,(H,22,23)/t10?,12-,13?,14?,15-,17+/m0/s1

> <INCHI_KEY>
FTDMUGVYLIJMHW-JLBGVFTDSA-N

> <FORMULA>
C17H20O9

> <MOLECULAR_WEIGHT>
368.338

> <EXACT_MASS>
368.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.28014175242677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.028906179000000302

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216821421373702

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.250457086964041

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761377052

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
83.3386

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240475
     RDKit          3D
5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide
 46 48  0  0  0  0  0  0  0  0999 V2000
    5.0010    3.5394   -0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    2.3421   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786    1.8301    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    0.3194    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7415    0.2559    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -1.0251   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904   -0.9875   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.4748    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -1.4469    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -0.8991    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -0.9050    0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -0.4245   -0.3957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1127    0.6229    0.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    0.9458   -0.5410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6233    2.3269   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996    2.8112   -0.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599    3.0853    0.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037   -0.0568   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1805    0.4254    0.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -1.3513    0.1817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2460   -1.2860    1.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -1.5770   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -2.8018   -0.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -0.4062   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -0.4557   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196    1.3065   -0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340    2.1578    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3657    2.0949   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701   -0.1087    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6321   -0.1131   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719    0.4256    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -0.9990   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.9269    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -1.8922    1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -1.8392    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -0.0002   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609    0.8351   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    3.9921    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8097   -0.3020   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117    0.9537    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2897   -2.2262    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0705   -1.2446    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -1.6137   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394   -2.8789    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    0.0174   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   -0.0452   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  2  0
  5 26  1  0
 26  2  1  0
 25  7  1  0
 22 12  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
  6 33  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  6
 14 37  1  6
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  1
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
M  END

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       7.803  10.665   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.469   8.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.469  11.435   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.136   9.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.891   5.910   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.367   4.445   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.137   8.355   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.803   9.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.136  10.665   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.137   6.815   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.907   4.445   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.199  10.665   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.199   9.125   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.134  11.435   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.134   8.355   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.134   6.815   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.468  10.665   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.812   3.199   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.533  11.435   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.533   8.355   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.134  12.975   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.468   6.045   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.199   6.045   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.382   5.910   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.802  11.435   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.468   9.125   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0      10.509   7.514   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.533   9.895   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.199   7.585   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.468  12.205   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.134   9.895   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.802   9.895   0.000  0.00  0.00           H+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5    6   10                                                       
CONECT    6    5   11                                                       
CONECT    7    8   10                                                       
CONECT    8    1    2    7                                                  
CONECT    9    3    4   25                                                  
CONECT   10    5    7   24   27                                             
CONECT   11    6   18   24                                                  
CONECT   12   13   14   19   28                                             
CONECT   13   12   15   20   29                                             
CONECT   14   12   17   21   30                                             
CONECT   15   13   16   26   31                                             
CONECT   16   15   22   23                                                  
CONECT   17   14   25   26   32                                             
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   16                                                            
CONECT   23   16                                                            
CONECT   24   10   11                                                       
CONECT   25    9   17                                                       
CONECT   26   15   17                                                       
CONECT   27   10                                                            
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   17                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0240475
HETATM    1  O1  UNL     1       5.001   3.539  -0.648  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.220   2.342  -0.365  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.479   1.830   0.238  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.233   0.319   0.150  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.742   0.256   0.280  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.165  -1.025  -0.280  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.690  -0.988  -0.103  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.056  -1.475   1.029  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.709  -1.447   1.204  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.088  -0.899   0.194  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.435  -0.905   0.440  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.428  -0.424  -0.396  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.113   0.623   0.267  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.200   0.946  -0.541  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.623   2.327  -0.281  1.00  0.00           C  
HETATM   16  O4  UNL     1      -5.600   2.811  -0.918  1.00  0.00           O  
HETATM   17  O5  UNL     1      -3.960   3.085   0.650  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.304  -0.057  -0.273  1.00  0.00           C  
HETATM   19  O6  UNL     1      -6.180   0.425   0.678  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.621  -1.351   0.182  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.246  -1.286   1.514  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.396  -1.577  -0.655  1.00  0.00           C  
HETATM   23  O8  UNL     1      -2.827  -2.802  -0.284  1.00  0.00           O  
HETATM   24  C16 UNL     1       0.495  -0.406  -0.941  1.00  0.00           C  
HETATM   25  C17 UNL     1       1.873  -0.456  -1.077  1.00  0.00           C  
HETATM   26  O9  UNL     1       4.320   1.307  -0.570  1.00  0.00           O  
HETATM   27  H1  UNL     1       6.634   2.158   1.266  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.366   2.095  -0.375  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.670  -0.109   1.078  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.632  -0.113  -0.765  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.472   0.426   1.330  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.354  -0.999  -1.380  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.608  -1.927   0.175  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.698  -1.892   1.793  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.257  -1.839   2.105  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.100  -0.000  -1.342  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.861   0.835  -1.606  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.575   3.992   0.484  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.810  -0.302  -1.220  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.712   0.954   1.363  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.290  -2.226   0.038  1.00  0.00           H  
HETATM   42  H16 UNL     1      -5.071  -1.245   2.089  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.638  -1.614  -1.736  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.739  -2.879   0.691  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.134   0.017  -1.721  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.279  -0.045  -2.008  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   26   31
CONECT    6    7   32   33
CONECT    7    8    8   25
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   11   24
CONECT   11   12
CONECT   12   13   22   36
CONECT   13   14
CONECT   14   15   18   37
CONECT   15   16   16   17
CONECT   17   38
CONECT   18   19   20   39
CONECT   19   40
CONECT   20   21   22   41
CONECT   21   42
CONECT   22   23   43
CONECT   23   44
CONECT   24   25   25   45
CONECT   25   46
END

HMDB0240475
     RDKit          3D
5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide
 46 48  0  0  0  0  0  0  0  0999 V2000
    5.0010    3.5394   -0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    2.3421   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786    1.8301    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    0.3194    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7415    0.2559    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -1.0251   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904   -0.9875   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.4748    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -1.4469    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -0.8991    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -0.9050    0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -0.4245   -0.3957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1127    0.6229    0.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    0.9458   -0.5410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6233    2.3269   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996    2.8112   -0.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599    3.0853    0.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037   -0.0568   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1805    0.4254    0.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -1.3513    0.1817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2460   -1.2860    1.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -1.5770   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -2.8018   -0.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -0.4062   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -0.4557   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196    1.3065   -0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340    2.1578    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3657    2.0949   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701   -0.1087    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6321   -0.1131   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719    0.4256    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -0.9990   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.9269    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -1.8922    1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -1.8392    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -0.0002   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609    0.8351   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    3.9921    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8097   -0.3020   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117    0.9537    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2897   -2.2262    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0705   -1.2446    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -1.6137   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394   -2.8789    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    0.0174   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   -0.0452   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  2  0
  5 26  1  0
 26  2  1  0
 25  7  1  0
 22 12  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
  6 33  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  6
 14 37  1  6
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  1
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,4S,6S)-3,4,5-Trihydroxy-6-{4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylate	HMDB

Chemical Formula

C₁₇H₂₀O₉

Average Molecular Weight

368.338

Monoisotopic Molecular Weight

368.110732224

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]C1(CC2=CC=C(O[C@]3([H])O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C3([H])O)C=C2)CCC(=O)O1

InChI Identifier

InChI=1S/C17H20O9/c18-11-6-5-10(24-11)7-8-1-3-9(4-2-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-4,10,12-15,17,19-21H,5-7H2,(H,22,23)/t10?,12-,13?,14?,15-,17+/m0/s1

InChI Key

FTDMUGVYLIJMHW-JLBGVFTDSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.29	ALOGPS
logP	-0.029	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	83.34 m³·mol⁻¹	ChemAxon
Polarizability	35.28 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
DeepCCS	[M+H]+	178.394	30932474
DeepCCS	[M-H]-	176.569	30932474
DeepCCS	[M-2H]-	209.811	30932474
DeepCCS	[M+Na]+	184.0	30932474

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.	3.83 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1451 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.78 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1646.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	225.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	121.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	182.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	97.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	354.8 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	395.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	382.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	769.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	412.2 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	1194.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	266.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	289.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	390.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	206.8 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	175.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide	[H]C1(CC2=CC=C(O[C@]3([H])O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C3([H])O)C=C2)CCC(=O)O1	4605.7	Standard polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide	[H]C1(CC2=CC=C(O[C@]3([H])O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C3([H])O)C=C2)CCC(=O)O1	3011.7	Standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide	[H]C1(CC2=CC=C(O[C@]3([H])O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C3([H])O)C=C2)CCC(=O)O1	3417.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@@H](O)C1O	3131.1	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,1TMS,isomer #2	C[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@H]1O	3173.0	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1C(O)[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)O[C@H](C(=O)O)C1O	3160.5	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,1TMS,isomer #4	C[Si](C)(C)OC1[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)O[C@H](C(=O)O)C(O)[C@@H]1O	3182.2	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O[Si](C)(C)C)[C@@H](O)C1O	3131.1	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@@H](O[Si](C)(C)C)C1O	3121.9	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@@H](O)C1O[Si](C)(C)C	3145.0	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC1[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@@H]1O	3181.4	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@H]1O[Si](C)(C)C	3168.3	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC1[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)O[C@H](C(=O)O)C(O)[C@@H]1O[Si](C)(C)C	3170.3	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O	3120.1	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C	3152.3	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3131.2	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC1[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3173.3	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3123.2	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@@H](O)C1O	3400.4	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@H]1O	3453.6	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1C(O)[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)O[C@H](C(=O)O)C1O	3417.6	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)O[C@H](C(=O)O)C(O)[C@@H]1O	3457.5	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O	3624.3	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O	3588.3	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@@H](O)C1O[Si](C)(C)C(C)(C)C	3638.4	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O	3693.5	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@H]1O[Si](C)(C)C(C)(C)C	3639.0	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)O[C@H](C(=O)O)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C	3642.7	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1O	3800.6	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O[Si](C)(C)C(C)(C)C	3849.8	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3813.0	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3834.9	Semi standard non polar	33892256
5-(4???-hydroxyphenyl)-??-valerolactone 4'-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CC3CCC(=O)O3)C=C2)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4001.4	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)-γ-valerolactone 4'-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)-γ-valerolactone 4'-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)-γ-valerolactone 4'-glucuronide 10V, Positive-QTOF	splash10-0006-0901000000-547707cbc949e0a07198	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide 20V, Positive-QTOF	splash10-0pbc-0927000000-25ccea4c74471ab09502	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide 40V, Positive-QTOF	splash10-0a4i-2930000000-7608586eff977ab55619	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide 10V, Negative-QTOF	splash10-00kf-1905000000-1809501ccde039f2ad37	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide 20V, Negative-QTOF	splash10-066u-3911000000-f7994d6ebd50a8789a0a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide 40V, Negative-QTOF	splash10-0aou-4901000000-475e75005fbbe78c81b3	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

FDB093663

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

156960877

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide (HMDB0240475)

MOL for HMDB0240475 (5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide)

3D MOL for HMDB0240475 (5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide)

3D SDF for HMDB0240475 (5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide)

3D-SDF for HMDB0240475 (5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide)

PDB for HMDB0240475 (5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide)

3D PDB for HMDB0240475 (5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide)

SMILES for HMDB0240475 (5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide)

INCHI for HMDB0240475 (5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide)

Structure for HMDB0240475 (5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide)

3D Structure for HMDB0240475 (5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra