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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:07:15 UTC

Update Date

2022-03-07 02:56:38 UTC

HMDB ID

HMDB0040558

Secondary Accession Numbers

HMDB40558

Metabolite Identification

Common Name

Zingerone glucoside

Description

Zingerone 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. Zingerone glucoside has been detected, but not quantified in, fruits. This could make zingerone glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Zingerone glucoside.

Structure

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

HMDB0040558
     RDKit          3D
Zingerone glucoside
 49 50  0  0  0  0  0  0  0  0999 V2000
    1.5384    2.0493    3.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    1.5038    2.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    0.4918    1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    0.0455    1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050   -0.9799    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972   -1.4588    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -0.6339   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205   -1.1023   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598   -0.4664   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6189   -2.0086    0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -1.5254   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -1.0434   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -0.0350    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855    0.4811    0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    0.1251   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.1960    0.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -0.6089   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326    0.0981    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -0.1393    1.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658   -0.4327   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242   -0.5346   -2.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    0.9175   -1.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194    0.7376   -3.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    1.3775   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    2.2863    0.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    1.2722    3.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    2.5573    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    2.7300    4.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    0.4469    2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478   -2.5198    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332   -1.2618    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -0.7280   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829    0.4522    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0056    0.2365   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8782    0.1256   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973   -1.2797   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -2.3161   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -1.4916   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -0.6773   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -1.6990    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5574   -0.3289   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7107    1.1723    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9150    0.6575    2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -1.2557   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9107   -1.4198   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341    1.6523   -1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683   -0.1607   -3.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    1.8478   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    3.0393    0.2400 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
  8  9  1  0
  8 10  2  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13  3  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
M  END


  Mrv0541 05061311562D          

 25 26  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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    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
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  2  1  0  0  0  0
 23 12  1  0  0  0  0
 24 11  1  0  0  0  0
 24 17  1  0  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040558

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(CCC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O8/c1-9(19)3-4-10-5-6-11(12(7-10)23-2)24-17-16(22)15(21)14(20)13(8-18)25-17/h5-7,13-18,20-22H,3-4,8H2,1-2H3

> <INCHI_KEY>
GXSGZLLXMDVQAS-UHFFFAOYSA-N

> <FORMULA>
C17H24O8

> <MOLECULAR_WEIGHT>
356.3677

> <EXACT_MASS>
356.147117744

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
36.31465261529139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.3441163876666663

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196043572372176

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20001488213235

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
86.1062

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040558
     RDKit          3D
Zingerone glucoside
 49 50  0  0  0  0  0  0  0  0999 V2000
    1.5384    2.0493    3.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    1.5038    2.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    0.4918    1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    0.0455    1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050   -0.9799    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972   -1.4588    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -0.6339   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205   -1.1023   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598   -0.4664   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6189   -2.0086    0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -1.5254   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -1.0434   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -0.0350    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855    0.4811    0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    0.1251   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.1960    0.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -0.6089   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326    0.0981    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -0.1393    1.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658   -0.4327   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242   -0.5346   -2.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    0.9175   -1.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194    0.7376   -3.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    1.3775   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    2.2863    0.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    1.2722    3.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    2.5573    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    2.7300    4.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    0.4469    2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478   -2.5198    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332   -1.2618    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -0.7280   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829    0.4522    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0056    0.2365   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8782    0.1256   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973   -1.2797   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -2.3161   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -1.4916   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -0.6773   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -1.6990    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5574   -0.3289   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7107    1.1723    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9150    0.6575    2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -1.2557   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9107   -1.4198   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341    1.6523   -1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683   -0.1607   -3.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    1.8478   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    3.0393    0.2400 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
  8  9  1  0
  8 10  2  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13  3  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   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   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334   8.470   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       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   23                                                            
CONECT    3    4    9                                                       
CONECT    4    3   10                                                       
CONECT    5    6   10                                                       
CONECT    6    5   11                                                       
CONECT    7   10   12                                                       
CONECT    8   13   18                                                       
CONECT    9    1    3   19                                                  
CONECT   10    4    5    7                                                  
CONECT   11    6   12   24                                                  
CONECT   12    7   11   23                                                  
CONECT   13    8   14   25                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   24   25                                                  
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23    2   12                                                       
CONECT   24   11   17                                                       
CONECT   25   13   17                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0040558
HETATM    1  C1  UNL     1       1.538   2.049   3.327  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.607   1.504   2.418  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.016   0.492   1.574  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.308   0.045   1.639  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.705  -0.980   0.776  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.097  -1.459   0.848  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.923  -0.634  -0.112  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.321  -1.102  -0.051  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.360  -0.466  -0.895  1.00  0.00           C  
HETATM   10  O2  UNL     1       6.619  -2.009   0.691  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.815  -1.525  -0.116  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.504  -1.043  -0.153  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.088  -0.035   0.685  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.185   0.481   0.697  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.271   0.125  -0.084  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.370  -0.196   0.715  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.445  -0.609  -0.026  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.733   0.098   0.359  1.00  0.00           C  
HETATM   19  O5  UNL     1      -6.043  -0.139   1.702  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.266  -0.433  -1.508  1.00  0.00           C  
HETATM   21  O6  UNL     1      -5.524  -0.535  -2.103  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.707   0.918  -1.881  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.019   0.738  -3.101  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.692   1.378  -0.866  1.00  0.00           C  
HETATM   25  O8  UNL     1      -3.200   2.286   0.044  1.00  0.00           O  
HETATM   26  H1  UNL     1       2.070   1.272   3.919  1.00  0.00           H  
HETATM   27  H2  UNL     1       2.320   2.557   2.725  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.059   2.730   4.061  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.041   0.447   2.326  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.148  -2.520   0.604  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.533  -1.262   1.870  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.502  -0.728  -1.139  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.883   0.452   0.187  1.00  0.00           H  
HETATM   34  H9  UNL     1       8.006   0.236  -0.328  1.00  0.00           H  
HETATM   35  H10 UNL     1       6.878   0.126  -1.695  1.00  0.00           H  
HETATM   36  H11 UNL     1       7.997  -1.280  -1.293  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.165  -2.316  -0.764  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.169  -1.492  -0.863  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.011  -0.677  -0.779  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.634  -1.699   0.149  1.00  0.00           H  
HETATM   41  H16 UNL     1      -6.557  -0.329  -0.239  1.00  0.00           H  
HETATM   42  H17 UNL     1      -5.711   1.172   0.174  1.00  0.00           H  
HETATM   43  H18 UNL     1      -5.915   0.658   2.269  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.643  -1.256  -1.930  1.00  0.00           H  
HETATM   45  H20 UNL     1      -5.911  -1.420  -1.892  1.00  0.00           H  
HETATM   46  H21 UNL     1      -4.534   1.652  -1.988  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.568  -0.161  -3.043  1.00  0.00           H  
HETATM   48  H23 UNL     1      -1.808   1.848  -1.340  1.00  0.00           H  
HETATM   49  H24 UNL     1      -2.588   3.039   0.240  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   29
CONECT    5    6   11   11
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   10   10
CONECT    9   34   35   36
CONECT   11   12   37
CONECT   12   13   13   38
CONECT   13   14
CONECT   14   15
CONECT   15   16   24   39
CONECT   16   17
CONECT   17   18   20   40
CONECT   18   19   41   42
CONECT   19   43
CONECT   20   21   22   44
CONECT   21   45
CONECT   22   23   24   46
CONECT   23   47
CONECT   24   25   48
CONECT   25   49
END

HMDB0040558
     RDKit          3D
Zingerone glucoside
 49 50  0  0  0  0  0  0  0  0999 V2000
    1.5384    2.0493    3.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    1.5038    2.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    0.4918    1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    0.0455    1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050   -0.9799    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972   -1.4588    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -0.6339   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205   -1.1023   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598   -0.4664   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6189   -2.0086    0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -1.5254   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -1.0434   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -0.0350    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855    0.4811    0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    0.1251   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.1960    0.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -0.6089   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326    0.0981    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -0.1393    1.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658   -0.4327   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242   -0.5346   -2.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    0.9175   -1.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194    0.7376   -3.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    1.3775   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    2.2863    0.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    1.2722    3.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    2.5573    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    2.7300    4.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    0.4469    2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478   -2.5198    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332   -1.2618    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -0.7280   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829    0.4522    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0056    0.2365   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8782    0.1256   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973   -1.2797   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -2.3161   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -1.4916   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -0.6773   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -1.6990    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5574   -0.3289   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7107    1.1723    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9150    0.6575    2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -1.2557   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9107   -1.4198   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341    1.6523   -1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683   -0.1607   -3.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    1.8478   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    3.0393    0.2400 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
  8  9  1  0
  8 10  2  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13  3  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₄O₈

Average Molecular Weight

356.3677

Monoisotopic Molecular Weight

356.147117744

IUPAC Name

4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one

Traditional Name

4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one

CAS Registry Number

64703-96-4

SMILES

COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(CCC(C)=O)=C1

InChI Identifier

InChI=1S/C17H24O8/c1-9(19)3-4-10-5-6-11(12(7-10)23-2)24-17-16(22)15(21)14(20)13(8-18)25-17/h5-7,13-18,20-22H,3-4,8H2,1-2H3

InChI Key

GXSGZLLXMDVQAS-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
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Ketone
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040558)
Cytoplasm (HMDB: HMDB0040558)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040558)

Source

Exogenous

Food

Food (HMDB: HMDB0040558)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040558)

Not Available

Nutrient (HMDB: HMDB0040558)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.64 g/L	ALOGPS
logP	-0.27	ALOGPS
logP	-0.34	ChemAxon
logS	-2	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	7	ChemAxon
Refractivity	86.11 m³·mol⁻¹	ChemAxon
Polarizability	36.31 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	184.594	31661259
DarkChem	[M-H]-	179.382	31661259
DeepCCS	[M+H]+	190.608	30932474
DeepCCS	[M-H]-	188.251	30932474
DeepCCS	[M-2H]-	221.548	30932474
DeepCCS	[M+Na]+	196.775	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	183.0	32859911
AllCCS	[M+NH4]+	188.5	32859911
AllCCS	[M+Na]+	189.2	32859911
AllCCS	[M-H]-	183.0	32859911
AllCCS	[M+Na-2H]-	183.4	32859911
AllCCS	[M+HCOO]-	184.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zingerone glucoside	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(CCC(C)=O)=C1	3792.7	Standard polar	33892256
Zingerone glucoside	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(CCC(C)=O)=C1	2925.3	Standard non polar	33892256
Zingerone glucoside	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(CCC(C)=O)=C1	3049.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Zingerone glucoside,1TMS,isomer #1	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2969.3	Semi standard non polar	33892256
Zingerone glucoside,1TMS,isomer #2	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2942.6	Semi standard non polar	33892256
Zingerone glucoside,1TMS,isomer #3	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2932.2	Semi standard non polar	33892256
Zingerone glucoside,1TMS,isomer #4	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2948.6	Semi standard non polar	33892256
Zingerone glucoside,1TMS,isomer #5	COC1=CC(CC=C(C)O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O	3171.7	Semi standard non polar	33892256
Zingerone glucoside,1TMS,isomer #6	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1)O[Si](C)(C)C	2997.4	Semi standard non polar	33892256
Zingerone glucoside,2TMS,isomer #1	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2924.5	Semi standard non polar	33892256
Zingerone glucoside,2TMS,isomer #10	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2910.1	Semi standard non polar	33892256
Zingerone glucoside,2TMS,isomer #11	COC1=CC(CC=C(C)O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3057.7	Semi standard non polar	33892256
Zingerone glucoside,2TMS,isomer #12	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C	2907.1	Semi standard non polar	33892256
Zingerone glucoside,2TMS,isomer #13	COC1=CC(CC=C(C)O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3061.0	Semi standard non polar	33892256
Zingerone glucoside,2TMS,isomer #14	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2939.9	Semi standard non polar	33892256
Zingerone glucoside,2TMS,isomer #2	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2906.0	Semi standard non polar	33892256
Zingerone glucoside,2TMS,isomer #3	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2922.3	Semi standard non polar	33892256
Zingerone glucoside,2TMS,isomer #4	COC1=CC(CC=C(C)O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3063.5	Semi standard non polar	33892256
Zingerone glucoside,2TMS,isomer #5	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(OC)=C1)O[Si](C)(C)C	2934.4	Semi standard non polar	33892256
Zingerone glucoside,2TMS,isomer #6	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2886.6	Semi standard non polar	33892256
Zingerone glucoside,2TMS,isomer #7	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2902.7	Semi standard non polar	33892256
Zingerone glucoside,2TMS,isomer #8	COC1=CC(CC=C(C)O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3053.9	Semi standard non polar	33892256
Zingerone glucoside,2TMS,isomer #9	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1)O[Si](C)(C)C	2926.4	Semi standard non polar	33892256
Zingerone glucoside,3TMS,isomer #1	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2880.0	Semi standard non polar	33892256
Zingerone glucoside,3TMS,isomer #10	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2867.3	Semi standard non polar	33892256
Zingerone glucoside,3TMS,isomer #11	COC1=CC(CC=C(C)O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2983.4	Semi standard non polar	33892256
Zingerone glucoside,3TMS,isomer #12	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C	2870.9	Semi standard non polar	33892256
Zingerone glucoside,3TMS,isomer #13	COC1=CC(CC=C(C)O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3006.4	Semi standard non polar	33892256
Zingerone glucoside,3TMS,isomer #14	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2895.7	Semi standard non polar	33892256
Zingerone glucoside,3TMS,isomer #15	COC1=CC(CC=C(C)O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2999.0	Semi standard non polar	33892256
Zingerone glucoside,3TMS,isomer #16	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2879.9	Semi standard non polar	33892256
Zingerone glucoside,3TMS,isomer #2	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2915.2	Semi standard non polar	33892256
Zingerone glucoside,3TMS,isomer #3	COC1=CC(CC=C(C)O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3008.5	Semi standard non polar	33892256
Zingerone glucoside,3TMS,isomer #4	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1)O[Si](C)(C)C	2893.5	Semi standard non polar	33892256
Zingerone glucoside,3TMS,isomer #5	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2884.0	Semi standard non polar	33892256
Zingerone glucoside,3TMS,isomer #6	COC1=CC(CC=C(C)O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3007.9	Semi standard non polar	33892256
Zingerone glucoside,3TMS,isomer #7	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C	2874.9	Semi standard non polar	33892256
Zingerone glucoside,3TMS,isomer #8	COC1=CC(CC=C(C)O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3005.6	Semi standard non polar	33892256
Zingerone glucoside,3TMS,isomer #9	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2901.7	Semi standard non polar	33892256
Zingerone glucoside,4TMS,isomer #1	COC1=CC(CCC(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	2904.4	Semi standard non polar	33892256
Zingerone glucoside,4TMS,isomer #2	COC1=CC(CC=C(C)O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2985.7	Semi standard non polar	33892256
Zingerone glucoside,4TMS,isomer #3	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C	2880.6	Semi standard non polar	33892256
Zingerone glucoside,4TMS,isomer #4	COC1=CC(CC=C(C)O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3010.0	Semi standard non polar	33892256
Zingerone glucoside,4TMS,isomer #5	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2911.8	Semi standard non polar	33892256
Zingerone glucoside,4TMS,isomer #6	COC1=CC(CC=C(C)O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2978.1	Semi standard non polar	33892256
Zingerone glucoside,4TMS,isomer #7	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2874.9	Semi standard non polar	33892256
Zingerone glucoside,4TMS,isomer #8	COC1=CC(CC=C(C)O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2962.0	Semi standard non polar	33892256
Zingerone glucoside,4TMS,isomer #9	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2860.5	Semi standard non polar	33892256
Zingerone glucoside,5TMS,isomer #1	COC1=CC(CC=C(C)O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3017.5	Semi standard non polar	33892256
Zingerone glucoside,5TMS,isomer #1	COC1=CC(CC=C(C)O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2919.3	Standard non polar	33892256
Zingerone glucoside,5TMS,isomer #2	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2920.5	Semi standard non polar	33892256
Zingerone glucoside,5TMS,isomer #2	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2904.7	Standard non polar	33892256
Zingerone glucoside,1TBDMS,isomer #1	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3204.8	Semi standard non polar	33892256
Zingerone glucoside,1TBDMS,isomer #2	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3211.0	Semi standard non polar	33892256
Zingerone glucoside,1TBDMS,isomer #3	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3200.5	Semi standard non polar	33892256
Zingerone glucoside,1TBDMS,isomer #4	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3218.0	Semi standard non polar	33892256
Zingerone glucoside,1TBDMS,isomer #5	COC1=CC(CC=C(C)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O	3424.9	Semi standard non polar	33892256
Zingerone glucoside,1TBDMS,isomer #6	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3268.1	Semi standard non polar	33892256
Zingerone glucoside,2TBDMS,isomer #1	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3388.3	Semi standard non polar	33892256
Zingerone glucoside,2TBDMS,isomer #10	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3392.9	Semi standard non polar	33892256
Zingerone glucoside,2TBDMS,isomer #11	COC1=CC(CC=C(C)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3578.5	Semi standard non polar	33892256
Zingerone glucoside,2TBDMS,isomer #12	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3409.0	Semi standard non polar	33892256
Zingerone glucoside,2TBDMS,isomer #13	COC1=CC(CC=C(C)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3588.8	Semi standard non polar	33892256
Zingerone glucoside,2TBDMS,isomer #14	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3433.8	Semi standard non polar	33892256
Zingerone glucoside,2TBDMS,isomer #2	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3371.0	Semi standard non polar	33892256
Zingerone glucoside,2TBDMS,isomer #3	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3382.9	Semi standard non polar	33892256
Zingerone glucoside,2TBDMS,isomer #4	COC1=CC(CC=C(C)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3546.6	Semi standard non polar	33892256
Zingerone glucoside,2TBDMS,isomer #5	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3416.0	Semi standard non polar	33892256
Zingerone glucoside,2TBDMS,isomer #6	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3375.0	Semi standard non polar	33892256
Zingerone glucoside,2TBDMS,isomer #7	COC1=CC(CCC(C)=O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3393.0	Semi standard non polar	33892256
Zingerone glucoside,2TBDMS,isomer #8	COC1=CC(CC=C(C)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3587.7	Semi standard non polar	33892256
Zingerone glucoside,2TBDMS,isomer #9	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3431.4	Semi standard non polar	33892256
Zingerone glucoside,3TBDMS,isomer #1	COC1=CC(CCC(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	3569.5	Semi standard non polar	33892256
Zingerone glucoside,3TBDMS,isomer #10	COC1=CC(CCC(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	3548.8	Semi standard non polar	33892256
Zingerone glucoside,3TBDMS,isomer #11	COC1=CC(CC=C(C)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3739.9	Semi standard non polar	33892256
Zingerone glucoside,3TBDMS,isomer #12	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3579.0	Semi standard non polar	33892256
Zingerone glucoside,3TBDMS,isomer #13	COC1=CC(CC=C(C)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3753.3	Semi standard non polar	33892256
Zingerone glucoside,3TBDMS,isomer #14	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3593.3	Semi standard non polar	33892256
Zingerone glucoside,3TBDMS,isomer #15	COC1=CC(CC=C(C)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3757.4	Semi standard non polar	33892256
Zingerone glucoside,3TBDMS,isomer #16	C=C(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3597.4	Semi standard non polar	33892256
Zingerone glucoside,3TBDMS,isomer #2	COC1=CC(CCC(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	3610.9	Semi standard non polar	33892256
Zingerone glucoside,3TBDMS,isomer #3	COC1=CC(CC=C(C)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3735.2	Semi standard non polar	33892256
Zingerone glucoside,3TBDMS,isomer #4	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3582.5	Semi standard non polar	33892256
Zingerone glucoside,3TBDMS,isomer #5	COC1=CC(CCC(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	3565.7	Semi standard non polar	33892256
Zingerone glucoside,3TBDMS,isomer #6	COC1=CC(CC=C(C)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3738.5	Semi standard non polar	33892256
Zingerone glucoside,3TBDMS,isomer #7	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3580.0	Semi standard non polar	33892256
Zingerone glucoside,3TBDMS,isomer #8	COC1=CC(CC=C(C)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3726.5	Semi standard non polar	33892256
Zingerone glucoside,3TBDMS,isomer #9	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3579.8	Semi standard non polar	33892256
Zingerone glucoside,4TBDMS,isomer #1	COC1=CC(CCC(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	3777.9	Semi standard non polar	33892256
Zingerone glucoside,4TBDMS,isomer #2	COC1=CC(CC=C(C)O[Si](C)(C)C(C)(C)C)=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	3925.3	Semi standard non polar	33892256
Zingerone glucoside,4TBDMS,isomer #3	C=C(CCC1=CC=C(OC2OC(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)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3768.7	Semi standard non polar	33892256
Zingerone glucoside,4TBDMS,isomer #4	COC1=CC(CC=C(C)O[Si](C)(C)C(C)(C)C)=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	3969.6	Semi standard non polar	33892256
Zingerone glucoside,4TBDMS,isomer #5	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3816.4	Semi standard non polar	33892256
Zingerone glucoside,4TBDMS,isomer #6	COC1=CC(CC=C(C)O[Si](C)(C)C(C)(C)C)=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	3924.0	Semi standard non polar	33892256
Zingerone glucoside,4TBDMS,isomer #7	C=C(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3769.6	Semi standard non polar	33892256
Zingerone glucoside,4TBDMS,isomer #8	COC1=CC(CC=C(C)O[Si](C)(C)C(C)(C)C)=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	3912.0	Semi standard non polar	33892256
Zingerone glucoside,4TBDMS,isomer #9	C=C(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3742.1	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 - Zingerone glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-059i-9355000000-5b26e4d6b01a7609acbc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zingerone glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0059-3211039000-93b89093a36a2ba1d327	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zingerone 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 - Zingerone glucoside 10V, Positive-QTOF	splash10-054t-0907000000-2ceb61722d67efc961b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingerone glucoside 20V, Positive-QTOF	splash10-002k-0901000000-e8f5475b692976b27e6c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingerone glucoside 40V, Positive-QTOF	splash10-004s-2900000000-fefc5da7fbc5ae792968	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingerone glucoside 10V, Negative-QTOF	splash10-0a4l-1709000000-e049904e632752002b35	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingerone glucoside 20V, Negative-QTOF	splash10-002f-1901000000-56ab72bf81b1253b7613	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingerone glucoside 40V, Negative-QTOF	splash10-056u-3900000000-11609e92649088bc9c03	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingerone glucoside 10V, Positive-QTOF	splash10-0a4s-0329000000-43336167a2997551b75c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingerone glucoside 20V, Positive-QTOF	splash10-004r-0923000000-2f1baf2b5822cf34b482	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingerone glucoside 40V, Positive-QTOF	splash10-000b-3920000000-054e563748dbb50a4730	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingerone glucoside 10V, Negative-QTOF	splash10-0a4i-3907000000-0b92aadf01e0b32da69e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingerone glucoside 20V, Negative-QTOF	splash10-0a4i-9732000000-c4ce8cbaa83c4533e0be	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zingerone glucoside 40V, Negative-QTOF	splash10-0a4l-7900000000-97ac80ee6832a1ea4404	2021-09-23	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

FDB020334

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74937233

PDB ID

Not Available

ChEBI ID

175579

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

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

Showing metabocard for Zingerone glucoside (HMDB0040558)

MOL for HMDB0040558 (Zingerone glucoside)

3D MOL for HMDB0040558 (Zingerone glucoside)

3D SDF for HMDB0040558 (Zingerone glucoside)

3D-SDF for HMDB0040558 (Zingerone glucoside)

PDB for HMDB0040558 (Zingerone glucoside)

3D PDB for HMDB0040558 (Zingerone glucoside)

SMILES for HMDB0040558 (Zingerone glucoside)

INCHI for HMDB0040558 (Zingerone glucoside)

Structure for HMDB0040558 (Zingerone glucoside)

3D Structure for HMDB0040558 (Zingerone glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra