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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:56:39 UTC

Update Date

2022-03-07 02:55:27 UTC

HMDB ID

HMDB0037682

Secondary Accession Numbers

HMDB37682

Metabolite Identification

Common Name

Ethylvanillin glucoside

Description

Ethylvanillin glucoside 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. Ethylvanillin glucoside is a mild and vanilla tasting compound. Based on a literature review very few articles have been published on Ethylvanillin glucoside.

Structure

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

HMDB0037682
     RDKit          3D
Ethylvanillin glucoside
 43 44  0  0  0  0  0  0  0  0999 V2000
   -4.5570   -1.8653   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -1.0529   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -0.6602   -1.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    0.1387   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    0.6516    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    1.4572    1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452    2.0003    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8916    1.7667    1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089    1.7452    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.2118    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    0.4274    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -0.1197   -0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -0.0490   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891    0.5353   -1.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    0.9487   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    1.9205   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    2.3137   -0.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -0.2282   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    0.1386    1.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512   -1.4940    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -2.3716   -0.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.3849    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -2.3608   -0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436   -1.8590   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880   -1.4438   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6093   -2.9287   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -0.1807   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   -1.7023   -2.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085    0.4682   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565    2.6176    2.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    2.3687    2.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366    1.4432    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    0.5949    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842    1.4913    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    1.3572   -2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    2.8165   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    2.3526    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -0.3625   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742   -0.6697    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927   -2.0156    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -3.1900   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -1.6000    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -3.2269    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  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  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  4  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
M  END


  Mrv0541 05061309572D          

 23 24  0  0  0  0            999 V2000
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    1.4289    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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
    2.8579    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  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    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
   -0.7145    4.5375    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
    3.5724    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
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  2  1  0  0  0  0
 21 10  1  0  0  0  0
 22  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037682

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(C=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O8/c1-2-21-10-5-8(6-16)3-4-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h3-6,11-15,17-20H,2,7H2,1H3

> <INCHI_KEY>
SWESETWDPGZBCR-UHFFFAOYSA-N

> <FORMULA>
C15H20O8

> <MOLECULAR_WEIGHT>
328.3145

> <EXACT_MASS>
328.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.22349398717921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzaldehyde

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-0.6867485653333327

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196043727583916

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200014894814569

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549072106

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
77.97910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037682
     RDKit          3D
Ethylvanillin glucoside
 43 44  0  0  0  0  0  0  0  0999 V2000
   -4.5570   -1.8653   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -1.0529   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -0.6602   -1.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    0.1387   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    0.6516    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    1.4572    1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452    2.0003    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8916    1.7667    1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089    1.7452    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.2118    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    0.4274    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -0.1197   -0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -0.0490   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891    0.5353   -1.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    0.9487   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    1.9205   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    2.3137   -0.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -0.2282   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    0.1386    1.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512   -1.4940    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -2.3716   -0.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.3849    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -2.3608   -0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436   -1.8590   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880   -1.4438   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6093   -2.9287   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -0.1807   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   -1.7023   -2.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085    0.4682   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565    2.6176    2.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    2.3687    2.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366    1.4432    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    0.5949    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842    1.4913    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    1.3572   -2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    2.8165   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    2.3526    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -0.3625   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742   -0.6697    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927   -2.0156    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -3.1900   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -1.6000    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -3.2269    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  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  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  4  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  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       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000  13.860   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      -1.334   8.470   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       6.668   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       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   21                                                       
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    8   10                                                       
CONECT    6    8   16                                                       
CONECT    7   11   17                                                       
CONECT    8    3    5    6                                                  
CONECT    9    4   10   22                                                  
CONECT   10    5    9   21                                                  
CONECT   11    7   12   23                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   22   23                                                  
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21    2   10                                                       
CONECT   22    9   15                                                       
CONECT   23   11   15                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0037682
HETATM    1  C1  UNL     1      -4.557  -1.865  -1.155  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.680  -1.053  -2.084  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.538  -0.660  -1.407  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.463   0.139  -0.276  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.607   0.652   0.296  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.532   1.457   1.439  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.745   2.000   2.044  1.00  0.00           C  
HETATM    8  O2  UNL     1      -5.892   1.767   1.566  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.309   1.745   2.003  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.191   1.212   1.399  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.210   0.427   0.294  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.134  -0.120  -0.335  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.204  -0.049  -0.061  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.989   0.535  -1.040  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.161   0.949  -0.442  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.937   1.921  -1.303  1.00  0.00           C  
HETATM   17  O5  UNL     1       5.112   2.314  -0.665  1.00  0.00           O  
HETATM   18  C13 UNL     1       4.001  -0.228  -0.062  1.00  0.00           C  
HETATM   19  O6  UNL     1       4.754   0.139   1.060  1.00  0.00           O  
HETATM   20  C14 UNL     1       3.251  -1.494   0.135  1.00  0.00           C  
HETATM   21  O7  UNL     1       3.515  -2.372  -0.941  1.00  0.00           O  
HETATM   22  C15 UNL     1       1.790  -1.385   0.287  1.00  0.00           C  
HETATM   23  O8  UNL     1       1.109  -2.361  -0.472  1.00  0.00           O  
HETATM   24  H1  UNL     1      -4.144  -1.859  -0.124  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.588  -1.444  -1.113  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.609  -2.929  -1.517  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.272  -0.181  -2.454  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.396  -1.702  -2.963  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.608   0.468  -0.104  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.657   2.618   2.924  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.263   2.369   2.886  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.237   1.443   1.849  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.333   0.595   0.860  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.884   1.491   0.489  1.00  0.00           H  
HETATM   35  H12 UNL     1       4.243   1.357  -2.213  1.00  0.00           H  
HETATM   36  H13 UNL     1       3.363   2.816  -1.538  1.00  0.00           H  
HETATM   37  H14 UNL     1       5.002   2.353   0.326  1.00  0.00           H  
HETATM   38  H15 UNL     1       4.760  -0.362  -0.888  1.00  0.00           H  
HETATM   39  H16 UNL     1       4.974  -0.670   1.612  1.00  0.00           H  
HETATM   40  H17 UNL     1       3.693  -2.016   1.033  1.00  0.00           H  
HETATM   41  H18 UNL     1       3.000  -3.190  -0.733  1.00  0.00           H  
HETATM   42  H19 UNL     1       1.490  -1.600   1.350  1.00  0.00           H  
HETATM   43  H20 UNL     1       1.069  -3.227   0.040  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4
CONECT    4    5    5   11
CONECT    5    6   29
CONECT    6    7    9    9
CONECT    7    8    8   30
CONECT    9   10   31
CONECT   10   11   11   32
CONECT   11   12
CONECT   12   13
CONECT   13   14   22   33
CONECT   14   15
CONECT   15   16   18   34
CONECT   16   17   35   36
CONECT   17   37
CONECT   18   19   20   38
CONECT   19   39
CONECT   20   21   22   40
CONECT   21   41
CONECT   22   23   42
CONECT   23   43
END

HMDB0037682
     RDKit          3D
Ethylvanillin glucoside
 43 44  0  0  0  0  0  0  0  0999 V2000
   -4.5570   -1.8653   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -1.0529   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -0.6602   -1.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    0.1387   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    0.6516    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    1.4572    1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452    2.0003    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8916    1.7667    1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089    1.7452    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.2118    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    0.4274    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -0.1197   -0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -0.0490   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891    0.5353   -1.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    0.9487   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    1.9205   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    2.3137   -0.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -0.2282   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    0.1386    1.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512   -1.4940    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -2.3716   -0.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.3849    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -2.3608   -0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436   -1.8590   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880   -1.4438   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6093   -2.9287   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -0.1807   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   -1.7023   -2.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085    0.4682   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565    2.6176    2.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    2.3687    2.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366    1.4432    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    0.5949    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842    1.4913    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    1.3572   -2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    2.8165   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    2.3526    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -0.3625   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742   -0.6697    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927   -2.0156    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -3.1900   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -1.6000    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -3.2269    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  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  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  4  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀O₈

Average Molecular Weight

328.3145

Monoisotopic Molecular Weight

328.115817616

IUPAC Name

3-ethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzaldehyde

Traditional Name

3-ethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzaldehyde

CAS Registry Number

122397-96-0

SMILES

CCOC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(C=O)=C1

InChI Identifier

InChI=1S/C15H20O8/c1-2-21-10-5-8(6-16)3-4-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h3-6,11-15,17-20H,2,7H2,1H3

InChI Key

SWESETWDPGZBCR-UHFFFAOYSA-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
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Benzaldehyde
Benzoyl
Phenol ether
Alkyl aryl ether
Aryl-aldehyde
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Organoheterocyclic compound
Ether
Oxacycle
Acetal
Polyol
Aldehyde
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Extracellular (HMDB: HMDB0037682)

Cellular substructure

Extracellular (HMDB: HMDB0037682)
Cytoplasm (HMDB: HMDB0037682)

Source

Exogenous

Food

Food (HMDB: HMDB0037682)

Not Available

Nutrient (HMDB: HMDB0037682)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0037682)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	199.00 to 200.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	578.13 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	-0.792 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.88 g/L	ALOGPS
logP	-0.42	ALOGPS
logP	-0.69	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	77.98 m³·mol⁻¹	ChemAxon
Polarizability	32.22 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
DarkChem	[M+H]+	175.354	31661259
DarkChem	[M-H]-	172.494	31661259
DeepCCS	[M+H]+	180.323	30932474
DeepCCS	[M-H]-	177.965	30932474
DeepCCS	[M-2H]-	210.851	30932474
DeepCCS	[M+Na]+	186.416	30932474
AllCCS	[M+H]+	177.3	32859911
AllCCS	[M+H-H2O]+	174.3	32859911
AllCCS	[M+NH4]+	180.2	32859911
AllCCS	[M+Na]+	181.0	32859911
AllCCS	[M-H]-	173.7	32859911
AllCCS	[M+Na-2H]-	173.8	32859911
AllCCS	[M+HCOO]-	174.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethylvanillin glucoside	CCOC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(C=O)=C1	3539.8	Standard polar	33892256
Ethylvanillin glucoside	CCOC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(C=O)=C1	2838.2	Standard non polar	33892256
Ethylvanillin glucoside	CCOC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(C=O)=C1	2876.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethylvanillin glucoside,1TMS,isomer #1	CCOC1=CC(C=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2777.0	Semi standard non polar	33892256
Ethylvanillin glucoside,1TMS,isomer #2	CCOC1=CC(C=O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2764.3	Semi standard non polar	33892256
Ethylvanillin glucoside,1TMS,isomer #3	CCOC1=CC(C=O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2756.6	Semi standard non polar	33892256
Ethylvanillin glucoside,1TMS,isomer #4	CCOC1=CC(C=O)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2771.5	Semi standard non polar	33892256
Ethylvanillin glucoside,2TMS,isomer #1	CCOC1=CC(C=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2771.7	Semi standard non polar	33892256
Ethylvanillin glucoside,2TMS,isomer #2	CCOC1=CC(C=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2762.9	Semi standard non polar	33892256
Ethylvanillin glucoside,2TMS,isomer #3	CCOC1=CC(C=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2768.4	Semi standard non polar	33892256
Ethylvanillin glucoside,2TMS,isomer #4	CCOC1=CC(C=O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2751.3	Semi standard non polar	33892256
Ethylvanillin glucoside,2TMS,isomer #5	CCOC1=CC(C=O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2763.1	Semi standard non polar	33892256
Ethylvanillin glucoside,2TMS,isomer #6	CCOC1=CC(C=O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2770.5	Semi standard non polar	33892256
Ethylvanillin glucoside,3TMS,isomer #1	CCOC1=CC(C=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2770.3	Semi standard non polar	33892256
Ethylvanillin glucoside,3TMS,isomer #2	CCOC1=CC(C=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2798.2	Semi standard non polar	33892256
Ethylvanillin glucoside,3TMS,isomer #3	CCOC1=CC(C=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2766.2	Semi standard non polar	33892256
Ethylvanillin glucoside,3TMS,isomer #4	CCOC1=CC(C=O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2746.3	Semi standard non polar	33892256
Ethylvanillin glucoside,4TMS,isomer #1	CCOC1=CC(C=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2803.2	Semi standard non polar	33892256
Ethylvanillin glucoside,1TBDMS,isomer #1	CCOC1=CC(C=O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3019.7	Semi standard non polar	33892256
Ethylvanillin glucoside,1TBDMS,isomer #2	CCOC1=CC(C=O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3029.4	Semi standard non polar	33892256
Ethylvanillin glucoside,1TBDMS,isomer #3	CCOC1=CC(C=O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3029.9	Semi standard non polar	33892256
Ethylvanillin glucoside,1TBDMS,isomer #4	CCOC1=CC(C=O)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3035.0	Semi standard non polar	33892256
Ethylvanillin glucoside,2TBDMS,isomer #1	CCOC1=CC(C=O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3230.9	Semi standard non polar	33892256
Ethylvanillin glucoside,2TBDMS,isomer #2	CCOC1=CC(C=O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3216.4	Semi standard non polar	33892256
Ethylvanillin glucoside,2TBDMS,isomer #3	CCOC1=CC(C=O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3220.0	Semi standard non polar	33892256
Ethylvanillin glucoside,2TBDMS,isomer #4	CCOC1=CC(C=O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3213.6	Semi standard non polar	33892256
Ethylvanillin glucoside,2TBDMS,isomer #5	CCOC1=CC(C=O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3227.4	Semi standard non polar	33892256
Ethylvanillin glucoside,2TBDMS,isomer #6	CCOC1=CC(C=O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3223.8	Semi standard non polar	33892256
Ethylvanillin glucoside,3TBDMS,isomer #1	CCOC1=CC(C=O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3414.1	Semi standard non polar	33892256
Ethylvanillin glucoside,3TBDMS,isomer #2	CCOC1=CC(C=O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3451.4	Semi standard non polar	33892256
Ethylvanillin glucoside,3TBDMS,isomer #3	CCOC1=CC(C=O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3408.4	Semi standard non polar	33892256
Ethylvanillin glucoside,3TBDMS,isomer #4	CCOC1=CC(C=O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3388.4	Semi standard non polar	33892256
Ethylvanillin glucoside,4TBDMS,isomer #1	CCOC1=CC(C=O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3628.4	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 - Ethylvanillin glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mi-9573000000-47165bfe36ed7b751361	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethylvanillin glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-1211159000-34a847e5b9548c305e23	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethylvanillin glucoside 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 - Ethylvanillin glucoside 10V, Positive-QTOF	splash10-02vi-0906000000-29d2953adc2bd3ac8994	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylvanillin glucoside 20V, Positive-QTOF	splash10-014i-0900000000-2e53dd511a5b0671ca0d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylvanillin glucoside 40V, Positive-QTOF	splash10-00ri-1900000000-ae6a21a86fa7fe5b6386	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylvanillin glucoside 10V, Negative-QTOF	splash10-00or-1829000000-e861115f2f51ba311a7c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylvanillin glucoside 20V, Negative-QTOF	splash10-014i-1911000000-7c4196b0d12147a5b80e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylvanillin glucoside 40V, Negative-QTOF	splash10-000i-2900000000-e33fba9c6f6b02de5171	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylvanillin glucoside 10V, Positive-QTOF	splash10-00p0-0905000000-728de2b1933476b16673	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylvanillin glucoside 20V, Positive-QTOF	splash10-01bi-0911000000-40bc530ccb9c37fed301	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylvanillin glucoside 40V, Positive-QTOF	splash10-004i-5960000000-3e752cfe52c62fc03a0b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylvanillin glucoside 10V, Negative-QTOF	splash10-004i-0319000000-236d64db6d4776d8639a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylvanillin glucoside 20V, Negative-QTOF	splash10-0ay0-2942000000-0541b5e4eb01d368857c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylvanillin glucoside 40V, Negative-QTOF	splash10-059i-3900000000-177e4530f4e17865b504	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB016809

KNApSAcK ID

Not Available

Chemspider ID

10677372

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21924275

PDB ID

Not Available

ChEBI ID

168510

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1407601

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Ethylvanillin glucoside (HMDB0037682)

MOL for HMDB0037682 (Ethylvanillin glucoside)

3D MOL for HMDB0037682 (Ethylvanillin glucoside)

3D SDF for HMDB0037682 (Ethylvanillin glucoside)

3D-SDF for HMDB0037682 (Ethylvanillin glucoside)

PDB for HMDB0037682 (Ethylvanillin glucoside)

3D PDB for HMDB0037682 (Ethylvanillin glucoside)

SMILES for HMDB0037682 (Ethylvanillin glucoside)

INCHI for HMDB0037682 (Ethylvanillin glucoside)

Structure for HMDB0037682 (Ethylvanillin glucoside)

3D Structure for HMDB0037682 (Ethylvanillin glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra