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

2019-10-11 15:21:36 UTC

Update Date

2022-03-07 03:18:18 UTC

HMDB ID

HMDB0240527

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Homovanillyl alcohol glucuronide

Description

Homovanillyl alcohol 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 Homovanillyl alcohol glucuronide.

Structure

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


  Mrv1652310111917212D          

 29 30  0  0  1  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  1  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 10 17  1  6  0  0  0
 11 18  1  1  0  0  0
 12 19  1  1  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 22  1  1  0  0  0  0
 22  9  1  0  0  0  0
 23  8  1  0  0  0  0
 15 23  1  6  0  0  0
 24 13  1  0  0  0  0
 24 15  1  0  0  0  0
 10 25  1  1  0  0  0
 11 26  1  6  0  0  0
 12 27  1  6  0  0  0
 13 28  1  1  0  0  0
 15 29  1  1  0  0  0
M  END

HMDB0240527
     RDKit          3D
Homovanillyl alcohol glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    1.9117   -2.7989   -2.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -1.9729   -2.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -0.9801   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772   -0.8142   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    0.1577   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    0.3494   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027   -0.5098    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719   -0.2816    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    0.9689    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    0.7893    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -0.1681   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443   -0.3672   -0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919    0.3196   -0.1216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5739   -0.5059    0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    0.3624    1.5482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8094   -0.3051    2.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663    0.3673    3.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -1.6543    3.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748    0.9978    0.7397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5866    2.3017    1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    0.9955   -0.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7561   -0.0720   -1.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    1.0238   -1.1204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3039    2.3338   -1.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -3.2118   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -3.6445   -3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -2.1855   -3.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -1.4406   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684   -0.0570   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    1.3994    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348   -1.5584    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -0.1873    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -0.0694    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    1.7318    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    1.4524    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036    1.1069    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615    1.1940    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629   -2.3747    2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3248    0.4289    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635    2.5881    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236    1.9213   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -0.7454   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539    0.4698   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794    2.6452   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11  3  1  0
 23 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  1
 15 37  1  1
 18 38  1  0
 19 39  1  6
 20 40  1  0
 21 41  1  6
 22 42  1  0
 23 43  1  6
 24 44  1  0
M  END


  Mrv1652310111917212D          

 29 30  0  0  1  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  1  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 10 17  1  6  0  0  0
 11 18  1  1  0  0  0
 12 19  1  1  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 22  1  1  0  0  0  0
 22  9  1  0  0  0  0
 23  8  1  0  0  0  0
 15 23  1  6  0  0  0
 24 13  1  0  0  0  0
 24 15  1  0  0  0  0
 10 25  1  1  0  0  0
 11 26  1  6  0  0  0
 12 27  1  6  0  0  0
 13 28  1  1  0  0  0
 15 29  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240527

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2=C(OC)C=C(CCO)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O9/c1-22-9-6-7(4-5-16)2-3-8(9)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h2-3,6,10-13,15-19H,4-5H2,1H3,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1

> <INCHI_KEY>
FPHRLHBSOJUFOE-DKBOKBLXSA-N

> <FORMULA>
C15H20O9

> <MOLECULAR_WEIGHT>
344.316

> <EXACT_MASS>
344.110732224

$$$$

HMDB0240527
     RDKit          3D
Homovanillyl alcohol glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    1.9117   -2.7989   -2.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -1.9729   -2.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -0.9801   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772   -0.8142   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    0.1577   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    0.3494   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027   -0.5098    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719   -0.2816    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    0.9689    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    0.7893    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -0.1681   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443   -0.3672   -0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919    0.3196   -0.1216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5739   -0.5059    0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    0.3624    1.5482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8094   -0.3051    2.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663    0.3673    3.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -1.6543    3.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748    0.9978    0.7397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5866    2.3017    1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    0.9955   -0.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7561   -0.0720   -1.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    1.0238   -1.1204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3039    2.3338   -1.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -3.2118   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -3.6445   -3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -2.1855   -3.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -1.4406   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684   -0.0570   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    1.3994    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348   -1.5584    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -0.1873    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -0.0694    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    1.7318    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    1.4524    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036    1.1069    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615    1.1940    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629   -2.3747    2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3248    0.4289    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635    2.5881    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236    1.9213   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -0.7454   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539    0.4698   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794    2.6452   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11  3  1  0
 23 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  1
 15 37  1  1
 18 38  1  0
 19 39  1  6
 20 40  1  0
 21 41  1  6
 22 42  1  0
 23 43  1  6
 24 44  1  0
M  END

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      -0.000  12.320   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.334  10.010   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.001  10.010   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.667   7.700   0.000  0.00  0.00           H+0
CONECT    1   22                                                            
CONECT    2    3    7                                                       
CONECT    3    2    8                                                       
CONECT    4    5    7                                                       
CONECT    5    4   16                                                       
CONECT    6    7    9                                                       
CONECT    7    2    4    6                                                  
CONECT    8    3    9   23                                                  
CONECT    9    6    8   22                                                  
CONECT   10   11   12   17   25                                             
CONECT   11   10   13   18   26                                             
CONECT   12   10   15   19   27                                             
CONECT   13   11   14   24   28                                             
CONECT   14   13   20   21                                                  
CONECT   15   12   23   24   29                                             
CONECT   16    5                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   14                                                            
CONECT   21   14                                                            
CONECT   22    1    9                                                       
CONECT   23    8   15                                                       
CONECT   24   13   15                                                       
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   15                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0240527
HETATM    1  C1  UNL     1       1.912  -2.799  -2.788  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.036  -1.973  -2.082  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.516  -0.980  -1.238  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.877  -0.814  -1.100  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.402   0.158  -0.273  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.874   0.349  -0.114  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.403  -0.510   1.032  1.00  0.00           C  
HETATM    8  O2  UNL     1       6.772  -0.282   1.122  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.529   0.969   0.420  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.162   0.789   0.271  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.608  -0.168  -0.543  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.744  -0.367  -0.709  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.792   0.320  -0.122  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.574  -0.506   0.717  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.279   0.362   1.548  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.809  -0.305   2.742  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.466   0.367   3.575  1.00  0.00           O  
HETATM   18  O6  UNL     1      -3.621  -1.654   3.001  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.375   0.998   0.740  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.587   2.302   1.244  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.128   0.995  -0.731  1.00  0.00           C  
HETATM   22  O8  UNL     1      -4.756  -0.072  -1.382  1.00  0.00           O  
HETATM   23  C15 UNL     1      -2.685   1.024  -1.120  1.00  0.00           C  
HETATM   24  O9  UNL     1      -2.304   2.334  -1.351  1.00  0.00           O  
HETATM   25  H1  UNL     1       2.716  -3.212  -2.131  1.00  0.00           H  
HETATM   26  H2  UNL     1       1.419  -3.645  -3.291  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.400  -2.186  -3.579  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.596  -1.441  -1.636  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.368  -0.057  -1.039  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.148   1.399   0.062  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.135  -1.558   0.893  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.958  -0.187   2.005  1.00  0.00           H  
HETATM   33  H9  UNL     1       7.058  -0.069   2.061  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.911   1.732   1.069  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.535   1.452   0.837  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.404   1.107   0.548  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.562   1.194   1.810  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.063  -2.375   2.410  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.325   0.429   0.926  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.763   2.588   1.713  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.624   1.921  -1.147  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.142  -0.745  -1.717  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.554   0.470  -2.089  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.779   2.645  -0.563  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   28
CONECT    5    6    9    9
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8   33
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   11   12
CONECT   12   13
CONECT   13   14   23   36
CONECT   14   15
CONECT   15   16   19   37
CONECT   16   17   17   18
CONECT   18   38
CONECT   19   20   21   39
CONECT   20   40
CONECT   21   22   23   41
CONECT   22   42
CONECT   23   24   43
CONECT   24   44
END

HMDB0240527
     RDKit          3D
Homovanillyl alcohol glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    1.9117   -2.7989   -2.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -1.9729   -2.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -0.9801   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772   -0.8142   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    0.1577   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    0.3494   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027   -0.5098    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719   -0.2816    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    0.9689    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    0.7893    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -0.1681   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443   -0.3672   -0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919    0.3196   -0.1216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5739   -0.5059    0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    0.3624    1.5482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8094   -0.3051    2.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663    0.3673    3.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -1.6543    3.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748    0.9978    0.7397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5866    2.3017    1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    0.9955   -0.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7561   -0.0720   -1.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    1.0238   -1.1204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3039    2.3338   -1.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -3.2118   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -3.6445   -3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -2.1855   -3.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -1.4406   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684   -0.0570   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    1.3994    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348   -1.5584    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -0.1873    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -0.0694    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    1.7318    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    1.4524    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036    1.1069    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615    1.1940    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629   -2.3747    2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3248    0.4289    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635    2.5881    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236    1.9213   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -0.7454   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539    0.4698   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794    2.6452   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11  3  1  0
 23 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  1
 15 37  1  1
 18 38  1  0
 19 39  1  6
 20 40  1  0
 21 41  1  6
 22 42  1  0
 23 43  1  6
 24 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[4-(2-hydroxyethyl)-2-methoxyphenoxy]oxane-2-carboxylate	HMDB

Chemical Formula

C₁₅H₂₀O₉

Average Molecular Weight

344.316

Monoisotopic Molecular Weight

344.110732224

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=C(OC)C=C(CCO)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C15H20O9/c1-22-9-6-7(4-5-16)2-3-8(9)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h2-3,6,10-13,15-19H,4-5H2,1H3,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1

InChI Key

FPHRLHBSOJUFOE-DKBOKBLXSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Tyrosol derivative
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Pyran
Oxane
Benzenoid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Acetal
Primary alcohol
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240527)

Food

Fat and oil

Olive oil (HMDB: HMDB0240527)

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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	168.786	30932474
DeepCCS	[M-H]-	165.489	30932474
DeepCCS	[M-2H]-	200.191	30932474
DeepCCS	[M+Na]+	176.048	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.	2.8 minutes	32390414
Predicted by Siyang on May 30, 2022	10.2277 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.45 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1364.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	212.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	82.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	56.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	325.5 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	414.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	142.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	668.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	292.4 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	1339.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	254.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	268.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	501.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	201.3 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	287.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Homovanillyl alcohol glucuronide	[H][C@@]1(OC2=C(OC)C=C(CCO)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4135.0	Standard polar	33892256
Homovanillyl alcohol glucuronide	[H][C@@]1(OC2=C(OC)C=C(CCO)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	2964.0	Standard non polar	33892256
Homovanillyl alcohol glucuronide	[H][C@@]1(OC2=C(OC)C=C(CCO)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	2933.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Homovanillyl alcohol glucuronide,1TMS,isomer #1	COC1=CC(CCO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	2799.2	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,1TMS,isomer #2	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2814.7	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,1TMS,isomer #3	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2815.7	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,1TMS,isomer #4	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2826.4	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,1TMS,isomer #5	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2835.1	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,2TMS,isomer #1	COC1=CC(CCO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2729.4	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,2TMS,isomer #10	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2796.0	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,2TMS,isomer #2	COC1=CC(CCO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2758.6	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,2TMS,isomer #3	COC1=CC(CCO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2771.4	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,2TMS,isomer #4	COC1=CC(CCO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2764.9	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,2TMS,isomer #5	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2779.6	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,2TMS,isomer #6	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2779.7	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,2TMS,isomer #7	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2779.7	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,2TMS,isomer #8	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2791.1	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,2TMS,isomer #9	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2799.2	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,3TMS,isomer #1	COC1=CC(CCO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2726.6	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,3TMS,isomer #10	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2788.9	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,3TMS,isomer #2	COC1=CC(CCO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2748.8	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,3TMS,isomer #3	COC1=CC(CCO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2723.4	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,3TMS,isomer #4	COC1=CC(CCO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2751.6	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,3TMS,isomer #5	COC1=CC(CCO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2764.5	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,3TMS,isomer #6	COC1=CC(CCO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2750.1	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,3TMS,isomer #7	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2780.4	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,3TMS,isomer #8	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2794.6	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,3TMS,isomer #9	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2772.5	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,4TMS,isomer #1	COC1=CC(CCO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2769.5	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,4TMS,isomer #2	COC1=CC(CCO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2794.3	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,4TMS,isomer #3	COC1=CC(CCO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2758.2	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,4TMS,isomer #4	COC1=CC(CCO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2756.5	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,4TMS,isomer #5	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2807.8	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,5TMS,isomer #1	COC1=CC(CCO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2813.7	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,1TBDMS,isomer #1	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3070.5	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,1TBDMS,isomer #2	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3075.2	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,1TBDMS,isomer #3	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3072.1	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,1TBDMS,isomer #4	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3086.2	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,1TBDMS,isomer #5	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3095.0	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,2TBDMS,isomer #1	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3274.1	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,2TBDMS,isomer #10	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3285.4	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,2TBDMS,isomer #2	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3286.5	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,2TBDMS,isomer #3	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3295.9	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,2TBDMS,isomer #4	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3296.5	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,2TBDMS,isomer #5	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3301.1	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,2TBDMS,isomer #6	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3294.7	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,2TBDMS,isomer #7	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3307.5	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,2TBDMS,isomer #8	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3278.7	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,2TBDMS,isomer #9	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3297.8	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,3TBDMS,isomer #1	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3477.0	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,3TBDMS,isomer #10	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3461.7	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,3TBDMS,isomer #2	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3476.8	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,3TBDMS,isomer #3	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3480.3	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,3TBDMS,isomer #4	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3458.3	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,3TBDMS,isomer #5	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3481.2	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,3TBDMS,isomer #6	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3465.3	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,3TBDMS,isomer #7	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3470.8	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,3TBDMS,isomer #8	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3509.4	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,3TBDMS,isomer #9	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3470.0	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,4TBDMS,isomer #1	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3636.9	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,4TBDMS,isomer #2	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3676.3	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,4TBDMS,isomer #3	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3637.3	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,4TBDMS,isomer #4	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3632.1	Semi standard non polar	33892256
Homovanillyl alcohol glucuronide,4TBDMS,isomer #5	COC1=CC(CCO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3669.3	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 - Homovanillyl alcohol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homovanillyl alcohol 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 - Homovanillyl alcohol glucuronide 10V, Negative-QTOF	splash10-0006-0219000000-4eaa5bcd4c708c6cee3b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillyl alcohol glucuronide 20V, Negative-QTOF	splash10-000b-3922000000-9163b774c90ea3327aad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillyl alcohol glucuronide 40V, Negative-QTOF	splash10-000i-3920000000-fb06ecebcc073395f718	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillyl alcohol glucuronide 10V, Positive-QTOF	splash10-004j-0209000000-84b5168246ec6c640efd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillyl alcohol glucuronide 20V, Positive-QTOF	splash10-004s-0924000000-a3d89e6639de4bef5358	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillyl alcohol glucuronide 40V, Positive-QTOF	splash10-05g0-0900000000-8546da42139331089ae4	2021-09-23	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

FDB093720

KNApSAcK ID

Not Available

Chemspider ID

96316940

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101422217

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 Homovanillyl alcohol glucuronide (HMDB0240527)

MOL for HMDB0240527 (Homovanillyl alcohol glucuronide)

3D MOL for HMDB0240527 (Homovanillyl alcohol glucuronide)

3D SDF for HMDB0240527 (Homovanillyl alcohol glucuronide)

3D-SDF for HMDB0240527 (Homovanillyl alcohol glucuronide)

PDB for HMDB0240527 (Homovanillyl alcohol glucuronide)

3D PDB for HMDB0240527 (Homovanillyl alcohol glucuronide)

SMILES for HMDB0240527 (Homovanillyl alcohol glucuronide)

INCHI for HMDB0240527 (Homovanillyl alcohol glucuronide)

Structure for HMDB0240527 (Homovanillyl alcohol glucuronide)

3D Structure for HMDB0240527 (Homovanillyl alcohol glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra