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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-10-11 17:26:41 UTC

Update Date

2022-03-07 03:18:19 UTC

HMDB ID

HMDB0240573

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vanillin glucuronide

Description

Vanillin 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 Vanillin glucuronide.

Structure

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


  Mrv1652310111919262D          

 28 29  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
    1.4289    2.4750    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
    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    0.8250    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
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  1  0  0  0
 14 11  1  0  0  0  0
 15  5  2  0  0  0  0
  9 16  1  6  0  0  0
 10 17  1  1  0  0  0
 11 18  1  1  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21  1  1  0  0  0  0
 21  8  1  0  0  0  0
 22  7  1  0  0  0  0
 14 22  1  6  0  0  0
 23 12  1  0  0  0  0
 23 14  1  0  0  0  0
  9 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 12 27  1  1  0  0  0
 14 28  1  1  0  0  0
M  END

HMDB0240573
     RDKit          3D
Vanillin glucuronide
 39 40  0  0  0  0  0  0  0  0999 V2000
    3.1527    2.4951    2.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    1.7513    1.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    0.8299    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    0.6582    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786   -0.2588   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857   -0.4733   -0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396   -1.3107   -1.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -0.9604   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -0.8029   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    0.1079    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    0.3163    0.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639   -0.2728   -0.0144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7476    0.7488   -0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137    0.2207   -1.1162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5837    1.2290   -1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6562    0.9186   -2.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699    2.5216   -2.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -0.1484    0.0554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0054   -0.6154   -0.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316   -1.2218    0.8314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7774   -1.3838    2.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -0.9808    1.1084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0784   -2.2306    1.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    2.9157    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710    1.8490    3.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    3.3093    2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    1.1955    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    0.0774   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950   -1.6986   -1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -1.4063   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -1.0176   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -0.7199   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    2.6303   -2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508    0.7509    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883   -1.4190   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -2.1771    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -2.3369    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -0.4023    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   -2.6882    0.4538 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  2  0
  5  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  3  1  0
 22 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  6
 14 32  1  6
 17 33  1  0
 18 34  1  1
 19 35  1  0
 20 36  1  6
 21 37  1  0
 22 38  1  1
 23 39  1  0
M  END


  Mrv1652310111919262D          

 28 29  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
    1.4289    2.4750    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
    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    0.8250    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
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  1  0  0  0
 14 11  1  0  0  0  0
 15  5  2  0  0  0  0
  9 16  1  6  0  0  0
 10 17  1  1  0  0  0
 11 18  1  1  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21  1  1  0  0  0  0
 21  8  1  0  0  0  0
 22  7  1  0  0  0  0
 14 22  1  6  0  0  0
 23 12  1  0  0  0  0
 23 14  1  0  0  0  0
  9 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 12 27  1  1  0  0  0
 14 28  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240573

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O9/c1-21-8-4-6(5-15)2-3-7(8)22-14-11(18)9(16)10(17)12(23-14)13(19)20/h2-5,9-12,14,16-18H,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1

> <INCHI_KEY>
FHLOUKKMIKQAHL-BYNIDDHOSA-N

> <FORMULA>
C14H16O9

> <MOLECULAR_WEIGHT>
328.273

> <EXACT_MASS>
328.079432095

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.26159007883816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-(4-formyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-0.7232819819999996

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216690143821452

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0318887892787645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279760639293

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
73.09790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-(4-formyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240573
     RDKit          3D
Vanillin glucuronide
 39 40  0  0  0  0  0  0  0  0999 V2000
    3.1527    2.4951    2.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    1.7513    1.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    0.8299    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    0.6582    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786   -0.2588   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857   -0.4733   -0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396   -1.3107   -1.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -0.9604   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -0.8029   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    0.1079    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    0.3163    0.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639   -0.2728   -0.0144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7476    0.7488   -0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137    0.2207   -1.1162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5837    1.2290   -1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6562    0.9186   -2.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699    2.5216   -2.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -0.1484    0.0554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0054   -0.6154   -0.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316   -1.2218    0.8314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7774   -1.3838    2.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -0.9808    1.1084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0784   -2.2306    1.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    2.9157    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710    1.8490    3.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    3.3093    2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    1.1955    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    0.0774   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950   -1.6986   -1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -1.4063   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -1.0176   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -0.7199   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    2.6303   -2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508    0.7509    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883   -1.4190   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -2.1771    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -2.3369    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -0.4023    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   -2.6882    0.4538 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  2  0
  5  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  3  1  0
 22 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  6
 14 32  1  6
 17 33  1  0
 18 34  1  1
 19 35  1  0
 20 36  1  6
 21 37  1  0
 22 38  1  1
 23 39  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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0      -0.000  12.320   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.334  10.010   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.001  10.010   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.667   7.700   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    6    8                                                       
CONECT    5    6   15                                                       
CONECT    6    2    4    5                                                  
CONECT    7    3    8   22                                                  
CONECT    8    4    7   21                                                  
CONECT    9   10   11   16   24                                             
CONECT   10    9   12   17   25                                             
CONECT   11    9   14   18   26                                             
CONECT   12   10   13   23   27                                             
CONECT   13   12   19   20                                                  
CONECT   14   11   22   23   28                                             
CONECT   15    5                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   13                                                            
CONECT   20   13                                                            
CONECT   21    1    8                                                       
CONECT   22    7   14                                                       
CONECT   23   12   14                                                       
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   14                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0240573
HETATM    1  C1  UNL     1       3.153   2.495   2.387  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.174   1.751   1.728  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.522   0.830   0.740  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.849   0.658   0.417  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.179  -0.259  -0.564  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.586  -0.473  -0.939  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.840  -1.311  -1.830  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.163  -0.960  -1.176  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.827  -0.803  -0.867  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.494   0.108   0.108  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.196   0.316   0.465  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.964  -0.273  -0.014  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.748   0.749  -0.562  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.914   0.221  -1.116  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.584   1.229  -1.946  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.656   0.919  -2.524  1.00  0.00           O  
HETATM   17  O6  UNL     1      -3.070   2.522  -2.115  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.814  -0.148   0.055  1.00  0.00           C  
HETATM   19  O7  UNL     1      -5.005  -0.615  -0.471  1.00  0.00           O  
HETATM   20  C13 UNL     1      -3.132  -1.222   0.831  1.00  0.00           C  
HETATM   21  O8  UNL     1      -3.777  -1.384   2.075  1.00  0.00           O  
HETATM   22  C14 UNL     1      -1.689  -0.981   1.108  1.00  0.00           C  
HETATM   23  O9  UNL     1      -1.078  -2.231   1.305  1.00  0.00           O  
HETATM   24  H1  UNL     1       3.842   2.916   1.623  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.771   1.849   3.038  1.00  0.00           H  
HETATM   26  H3  UNL     1       2.732   3.309   2.980  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.650   1.195   0.883  1.00  0.00           H  
HETATM   28  H5  UNL     1       6.353   0.077  -0.456  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.395  -1.699  -1.962  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.076  -1.406  -1.406  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.782  -1.018  -0.802  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.736  -0.720  -1.675  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.411   2.630  -2.891  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.051   0.751   0.655  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.888  -1.419  -1.031  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.240  -2.177   0.283  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.819  -2.337   2.293  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.565  -0.402   2.036  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.879  -2.688   0.454  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   27
CONECT    5    6    8    8
CONECT    6    7    7   28
CONECT    8    9   29
CONECT    9   10   10   30
CONECT   10   11
CONECT   11   12
CONECT   12   13   22   31
CONECT   13   14
CONECT   14   15   18   32
CONECT   15   16   16   17
CONECT   17   33
CONECT   18   19   20   34
CONECT   19   35
CONECT   20   21   22   36
CONECT   21   37
CONECT   22   23   38
CONECT   23   39
END

HMDB0240573
     RDKit          3D
Vanillin glucuronide
 39 40  0  0  0  0  0  0  0  0999 V2000
    3.1527    2.4951    2.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    1.7513    1.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    0.8299    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    0.6582    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786   -0.2588   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857   -0.4733   -0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396   -1.3107   -1.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -0.9604   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -0.8029   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    0.1079    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    0.3163    0.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639   -0.2728   -0.0144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7476    0.7488   -0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137    0.2207   -1.1162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5837    1.2290   -1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6562    0.9186   -2.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699    2.5216   -2.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -0.1484    0.0554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0054   -0.6154   -0.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316   -1.2218    0.8314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7774   -1.3838    2.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -0.9808    1.1084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0784   -2.2306    1.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    2.9157    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710    1.8490    3.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    3.3093    2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    1.1955    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    0.0774   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950   -1.6986   -1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -1.4063   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -1.0176   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -0.7199   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    2.6303   -2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508    0.7509    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883   -1.4190   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -2.1771    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -2.3369    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -0.4023    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   -2.6882    0.4538 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  2  0
  5  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  3  1  0
 22 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  6
 14 32  1  6
 17 33  1  0
 18 34  1  1
 19 35  1  0
 20 36  1  6
 21 37  1  0
 22 38  1  1
 23 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-6-(4-Formyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₁₄H₁₆O₉

Average Molecular Weight

328.273

Monoisotopic Molecular Weight

328.079432095

IUPAC Name

(2S,3S,4S,5R,6S)-6-(4-formyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-(4-formyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H16O9/c1-21-8-4-6(5-15)2-3-7(8)22-14-11(18)9(16)10(17)12(23-14)13(19)20/h2-5,9-12,14,16-18H,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1

InChI Key

FHLOUKKMIKQAHL-BYNIDDHOSA-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
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Methoxybenzene
Phenol ether
Benzoyl
Benzaldehyde
Anisole
Aryl-aldehyde
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aldehyde
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0240573)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240573)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0240573)

Tea

Tea products (HMDB: HMDB0240573)

Fat and oil

Olive oil (HMDB: HMDB0240573)

Fruit

Fruits (HMDB: HMDB0240573)

Vegetable

Vegetables (HMDB: HMDB0240573)

Legumes (HMDB: HMDB0240573)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240573)

Nut

Nuts (HMDB: HMDB0240573)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240573)

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
logP	-0.74	ALOGPS
logP	-0.72	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.03	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	73.1 m³·mol⁻¹	ChemAxon
Polarizability	30.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	164.594	30932474
DeepCCS	[M-H]-	161.602	30932474
DeepCCS	[M-2H]-	196.121	30932474
DeepCCS	[M+Na]+	171.826	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vanillin glucuronide	[H][C@@]1(OC2=C(OC)C=C(C=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4087.2	Standard polar	33892256
Vanillin glucuronide	[H][C@@]1(OC2=C(OC)C=C(C=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	2660.9	Standard non polar	33892256
Vanillin glucuronide	[H][C@@]1(OC2=C(OC)C=C(C=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	2916.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vanillin glucuronide,1TMS,isomer #1	COC1=CC(C=O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2709.0	Semi standard non polar	33892256
Vanillin glucuronide,1TMS,isomer #2	COC1=CC(C=O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2704.7	Semi standard non polar	33892256
Vanillin glucuronide,1TMS,isomer #3	COC1=CC(C=O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2722.6	Semi standard non polar	33892256
Vanillin glucuronide,1TMS,isomer #4	COC1=CC(C=O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2717.5	Semi standard non polar	33892256
Vanillin glucuronide,2TMS,isomer #1	COC1=CC(C=O)=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	2703.7	Semi standard non polar	33892256
Vanillin glucuronide,2TMS,isomer #2	COC1=CC(C=O)=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	2706.3	Semi standard non polar	33892256
Vanillin glucuronide,2TMS,isomer #3	COC1=CC(C=O)=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	2703.0	Semi standard non polar	33892256
Vanillin glucuronide,2TMS,isomer #4	COC1=CC(C=O)=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	2714.9	Semi standard non polar	33892256
Vanillin glucuronide,2TMS,isomer #5	COC1=CC(C=O)=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	2727.3	Semi standard non polar	33892256
Vanillin glucuronide,2TMS,isomer #6	COC1=CC(C=O)=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	2718.4	Semi standard non polar	33892256
Vanillin glucuronide,3TMS,isomer #1	COC1=CC(C=O)=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	2722.2	Semi standard non polar	33892256
Vanillin glucuronide,3TMS,isomer #2	COC1=CC(C=O)=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	2743.4	Semi standard non polar	33892256
Vanillin glucuronide,3TMS,isomer #3	COC1=CC(C=O)=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	2717.6	Semi standard non polar	33892256
Vanillin glucuronide,3TMS,isomer #4	COC1=CC(C=O)=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	2708.1	Semi standard non polar	33892256
Vanillin glucuronide,4TMS,isomer #1	COC1=CC(C=O)=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	2789.0	Semi standard non polar	33892256
Vanillin glucuronide,1TBDMS,isomer #1	COC1=CC(C=O)=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	2987.5	Semi standard non polar	33892256
Vanillin glucuronide,1TBDMS,isomer #2	COC1=CC(C=O)=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	2967.9	Semi standard non polar	33892256
Vanillin glucuronide,1TBDMS,isomer #3	COC1=CC(C=O)=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	2997.9	Semi standard non polar	33892256
Vanillin glucuronide,1TBDMS,isomer #4	COC1=CC(C=O)=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	2991.7	Semi standard non polar	33892256
Vanillin glucuronide,2TBDMS,isomer #1	COC1=CC(C=O)=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	3229.8	Semi standard non polar	33892256
Vanillin glucuronide,2TBDMS,isomer #2	COC1=CC(C=O)=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	3235.1	Semi standard non polar	33892256
Vanillin glucuronide,2TBDMS,isomer #3	COC1=CC(C=O)=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	3233.8	Semi standard non polar	33892256
Vanillin glucuronide,2TBDMS,isomer #4	COC1=CC(C=O)=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	3193.5	Semi standard non polar	33892256
Vanillin glucuronide,2TBDMS,isomer #5	COC1=CC(C=O)=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	3214.5	Semi standard non polar	33892256
Vanillin glucuronide,2TBDMS,isomer #6	COC1=CC(C=O)=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	3207.8	Semi standard non polar	33892256
Vanillin glucuronide,3TBDMS,isomer #1	COC1=CC(C=O)=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	3417.1	Semi standard non polar	33892256
Vanillin glucuronide,3TBDMS,isomer #2	COC1=CC(C=O)=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	3463.8	Semi standard non polar	33892256
Vanillin glucuronide,3TBDMS,isomer #3	COC1=CC(C=O)=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	3420.5	Semi standard non polar	33892256
Vanillin glucuronide,3TBDMS,isomer #4	COC1=CC(C=O)=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	3395.7	Semi standard non polar	33892256
Vanillin glucuronide,4TBDMS,isomer #1	COC1=CC(C=O)=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	3642.1	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 - Vanillin glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vanillin 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 - Vanillin glucuronide 10V, Negative-QTOF	splash10-004i-0109000000-4837353890a6a1e4eff6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vanillin glucuronide 20V, Negative-QTOF	splash10-052r-2911000000-618631a9ffe6c74a2381	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vanillin glucuronide 40V, Negative-QTOF	splash10-0kmr-8930000000-9bb1106e1ee997a11550	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vanillin glucuronide 10V, Positive-QTOF	splash10-004i-0319000000-5d5f00d312cf2e6b9fc4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vanillin glucuronide 20V, Positive-QTOF	splash10-0h00-1944000000-92ce9b4825a4acd1184f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vanillin glucuronide 40V, Positive-QTOF	splash10-0pb9-4900000000-72012d8a80820ea8f9ad	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB093772

KNApSAcK ID

Not Available

Chemspider ID

155638

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

178806

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 Vanillin glucuronide (HMDB0240573)

MOL for HMDB0240573 (Vanillin glucuronide)

3D MOL for HMDB0240573 (Vanillin glucuronide)

3D SDF for HMDB0240573 (Vanillin glucuronide)

3D-SDF for HMDB0240573 (Vanillin glucuronide)

PDB for HMDB0240573 (Vanillin glucuronide)

3D PDB for HMDB0240573 (Vanillin glucuronide)

SMILES for HMDB0240573 (Vanillin glucuronide)

INCHI for HMDB0240573 (Vanillin glucuronide)

Structure for HMDB0240573 (Vanillin glucuronide)

3D Structure for HMDB0240573 (Vanillin glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra