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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:50:46 UTC

Update Date

2022-03-07 02:54:39 UTC

HMDB ID

HMDB0035822

Secondary Accession Numbers

HMDB35822

Metabolite Identification

Common Name

Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate

Description

Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate has been detected, but not quantified in, alcoholic beverages. This could make glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate.

Structure

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

HMDB0035822
     RDKit          3D
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate
 50 50  0  0  0  0  0  0  0  0999 V2000
    6.9069    0.4669   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177    0.0103   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716   -0.8664   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300   -1.9015   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306   -1.5582    0.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -0.0461    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    0.8304   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    1.5700    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    1.4736    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    2.3405    1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035    0.5860   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -0.1769   -0.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    0.5347    0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210   -0.3259   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413    0.4364   -1.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    0.7901   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1075    0.8852   -2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3649    1.2513   -1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -0.0403    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5126    0.4848    1.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716   -1.4552   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8287   -2.2143    1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -1.3411    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -2.5914    0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013    1.1007   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3344    0.2078    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    0.2997   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982   -2.4861   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -2.5839   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -1.4527   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538   -2.2106    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    0.5711    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203   -0.7050    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742    0.3007   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    1.6398   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    2.2708    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804    2.6084    2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    3.1673    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    1.7038    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.8750   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983    1.8491   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088    1.5713   -2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1790   -0.1170   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0211    0.5128   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923   -0.0789   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756    1.4713    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5163   -1.8885   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152   -1.8224    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734   -1.0140    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -3.1833    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
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 13 14  1  0
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 17 18  1  0
 16 19  1  0
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 23 24  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
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 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
M  END


  Mrv0541 05061308442D          

 24 24  0  0  0  0            999 V2000
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 22 16  1  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035822

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(=C\CCC(C)(O)C=C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O8/c1-4-16(3,22)7-5-6-9(2)14(21)24-15-13(20)12(19)11(18)10(8-17)23-15/h4,6,10-13,15,17-20,22H,1,5,7-8H2,2-3H3/b9-6-

> <INCHI_KEY>
IVWJMPAYYVHQPT-TWGQIWQCSA-N

> <FORMULA>
C16H26O8

> <MOLECULAR_WEIGHT>
346.3728

> <EXACT_MASS>
346.162767808

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.32781936123726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.19554970833333374

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194438956930224

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195723158388276

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2853293617888197

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
84.355

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035822
     RDKit          3D
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate
 50 50  0  0  0  0  0  0  0  0999 V2000
    6.9069    0.4669   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177    0.0103   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716   -0.8664   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300   -1.9015   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306   -1.5582    0.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -0.0461    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    0.8304   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    1.5700    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    1.4736    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    2.3405    1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035    0.5860   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -0.1769   -0.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    0.5347    0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210   -0.3259   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413    0.4364   -1.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    0.7901   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1075    0.8852   -2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3649    1.2513   -1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -0.0403    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5126    0.4848    1.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716   -1.4552   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8287   -2.2143    1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -1.3411    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -2.5914    0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013    1.1007   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3344    0.2078    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    0.2997   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982   -2.4861   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -2.5839   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -1.4527   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538   -2.2106    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    0.5711    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203   -0.7050    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742    0.3007   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    1.6398   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    2.2708    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804    2.6084    2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    3.1673    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    1.7038    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.8750   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983    1.8491   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1790   -0.1170   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0211    0.5128   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923   -0.0789   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756    1.4713    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5163   -1.8885   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152   -1.8224    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734   -1.0140    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -3.1833    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
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 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  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      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.565  -3.286   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -3.850   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      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.105  -5.954   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3   16                                                            
CONECT    4    1   16                                                       
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    5   16                                                       
CONECT    8   10   17                                                       
CONECT    9    2    6   14                                                  
CONECT   10    8   11   23                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   15   20                                                  
CONECT   14    9   21   24                                                  
CONECT   15   13   23   24                                                  
CONECT   16    3    4    7   22                                             
CONECT   17    8                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   16                                                            
CONECT   23   10   15                                                       
CONECT   24   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0035822
HETATM    1  C1  UNL     1       6.907   0.467  -0.769  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.718   0.010  -1.133  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.872  -0.866  -0.287  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.130  -1.901  -1.095  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.731  -1.558   0.568  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.954  -0.046   0.577  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.022   0.830  -0.249  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.189   1.570   0.689  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.901   1.474   0.792  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.188   2.340   1.845  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.104   0.586  -0.011  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.550  -0.177  -0.874  1.00  0.00           O  
HETATM   13  O3  UNL     1      -1.303   0.535   0.149  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.121  -0.326  -0.623  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.941   0.436  -1.387  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.150   0.790  -0.937  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.108   0.885  -2.134  1.00  0.00           C  
HETATM   18  O5  UNL     1      -6.365   1.251  -1.682  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.800  -0.040   0.096  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.513   0.485   1.351  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.272  -1.455  -0.004  1.00  0.00           C  
HETATM   22  O7  UNL     1      -4.829  -2.214   1.006  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.786  -1.341   0.252  1.00  0.00           C  
HETATM   24  O8  UNL     1      -2.166  -2.591   0.146  1.00  0.00           O  
HETATM   25  H1  UNL     1       7.501   1.101  -1.399  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.334   0.208   0.211  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.351   0.300  -2.108  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.898  -2.486  -1.654  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.637  -2.584  -0.403  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.465  -1.453  -1.858  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.154  -2.211   1.058  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.572   0.571   1.259  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.320  -0.705   1.200  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.574   0.301  -1.064  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.652   1.640  -0.765  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.737   2.271   1.361  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.880   2.608   2.642  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.275   3.167   1.307  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.608   1.704   2.268  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.430  -0.875  -1.300  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.098   1.849  -0.545  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.709   1.571  -2.899  1.00  0.00           H  
HETATM   43  H19 UNL     1      -5.179  -0.117  -2.585  1.00  0.00           H  
HETATM   44  H20 UNL     1      -7.021   0.513  -1.801  1.00  0.00           H  
HETATM   45  H21 UNL     1      -5.892  -0.079  -0.058  1.00  0.00           H  
HETATM   46  H22 UNL     1      -4.476   1.471   1.277  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.516  -1.889  -0.978  1.00  0.00           H  
HETATM   48  H24 UNL     1      -4.715  -1.822   1.895  1.00  0.00           H  
HETATM   49  H25 UNL     1      -2.673  -1.014   1.307  1.00  0.00           H  
HETATM   50  H26 UNL     1      -2.396  -3.183   0.896  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3   27
CONECT    3    4    5    6
CONECT    4   28   29   30
CONECT    5   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9    9   36
CONECT    9   10   11
CONECT   10   37   38   39
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   23   40
CONECT   15   16
CONECT   16   17   19   41
CONECT   17   18   42   43
CONECT   18   44
CONECT   19   20   21   45
CONECT   20   46
CONECT   21   22   23   47
CONECT   22   48
CONECT   23   24   49
CONECT   24   50
END

HMDB0035822
     RDKit          3D
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate
 50 50  0  0  0  0  0  0  0  0999 V2000
    6.9069    0.4669   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177    0.0103   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716   -0.8664   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300   -1.9015   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306   -1.5582    0.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -0.0461    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    0.8304   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    1.5700    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    1.4736    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    2.3405    1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035    0.5860   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -0.1769   -0.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    0.5347    0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210   -0.3259   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413    0.4364   -1.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    0.7901   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1075    0.8852   -2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3649    1.2513   -1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -0.0403    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5126    0.4848    1.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716   -1.4552   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8287   -2.2143    1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -1.3411    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -2.5914    0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013    1.1007   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3344    0.2078    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    0.2997   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982   -2.4861   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -2.5839   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -1.4527   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538   -2.2106    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    0.5711    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203   -0.7050    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742    0.3007   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    1.6398   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    2.2708    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804    2.6084    2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    3.1673    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    1.7038    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.8750   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983    1.8491   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088    1.5713   -2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1790   -0.1170   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0211    0.5128   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923   -0.0789   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756    1.4713    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5163   -1.8885   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152   -1.8224    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734   -1.0140    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -3.1833    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoic acid	Generator
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoic acid	Generator

Chemical Formula

C₁₆H₂₆O₈

Average Molecular Weight

346.3728

Monoisotopic Molecular Weight

346.162767808

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

CAS Registry Number

191548-38-6

SMILES

C\C(=C\CCC(C)(O)C=C)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H26O8/c1-4-16(3,22)7-5-6-9(2)14(21)24-15-13(20)12(19)11(18)10(8-17)23-15/h4,6,10-13,15,17-20,22H,1,5,7-8H2,2-3H3/b9-6-

InChI Key

IVWJMPAYYVHQPT-TWGQIWQCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Monocyclic monoterpenoid
Monoterpenoid
Fatty acid ester
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Enoate ester
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035822)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035822)

Source

Endogenous

Endogenous (HMDB: HMDB0035822)

Exogenous

Food

Food (HMDB: HMDB0035822)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0035822)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035822)

Nutrient

Nutrient (HMDB: HMDB0035822)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035822)

Emulsifier (HMDB: HMDB0035822)

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	17.2 g/L	ALOGPS
logP	-0.26	ALOGPS
logP	-0.2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	84.36 m³·mol⁻¹	ChemAxon
Polarizability	35.33 Å³	ChemAxon
Number of Rings	1	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]+	181.892	31661259
DarkChem	[M-H]-	176.037	31661259
DeepCCS	[M+H]+	187.038	30932474
DeepCCS	[M-H]-	184.607	30932474
DeepCCS	[M-2H]-	218.973	30932474
DeepCCS	[M+Na]+	194.2	30932474
AllCCS	[M+H]+	184.9	32859911
AllCCS	[M+H-H2O]+	182.2	32859911
AllCCS	[M+NH4]+	187.4	32859911
AllCCS	[M+Na]+	188.1	32859911
AllCCS	[M-H]-	180.5	32859911
AllCCS	[M+Na-2H]-	181.2	32859911
AllCCS	[M+HCOO]-	182.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate	C\C(=C\CCC(C)(O)C=C)C(=O)OC1OC(CO)C(O)C(O)C1O	3086.9	Standard polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate	C\C(=C\CCC(C)(O)C=C)C(=O)OC1OC(CO)C(O)C(O)C1O	2570.6	Standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate	C\C(=C\CCC(C)(O)C=C)C(=O)OC1OC(CO)C(O)C(O)C1O	2719.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,1TMS,isomer #1	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C	2706.0	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,1TMS,isomer #2	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2665.9	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,1TMS,isomer #3	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2631.1	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,1TMS,isomer #4	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2628.5	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,1TMS,isomer #5	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2634.5	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,2TMS,isomer #1	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C	2684.7	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,2TMS,isomer #10	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2638.2	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,2TMS,isomer #2	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	2701.1	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,2TMS,isomer #3	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2693.7	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,2TMS,isomer #4	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2695.5	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,2TMS,isomer #5	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2641.2	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,2TMS,isomer #6	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2628.0	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,2TMS,isomer #7	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2643.1	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,2TMS,isomer #8	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2635.8	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,2TMS,isomer #9	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2631.3	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,3TMS,isomer #1	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	2668.4	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,3TMS,isomer #10	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2615.9	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,3TMS,isomer #2	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2671.5	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,3TMS,isomer #3	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2666.6	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,3TMS,isomer #4	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2690.8	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,3TMS,isomer #5	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2691.9	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,3TMS,isomer #6	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2672.5	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,3TMS,isomer #7	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2639.6	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,3TMS,isomer #8	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2650.6	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,3TMS,isomer #9	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2616.0	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,4TMS,isomer #1	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2695.0	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,4TMS,isomer #2	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2716.4	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,4TMS,isomer #3	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2669.3	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,4TMS,isomer #4	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2637.3	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,4TMS,isomer #5	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2640.5	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,5TMS,isomer #1	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2700.9	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,1TBDMS,isomer #1	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	2962.4	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,1TBDMS,isomer #2	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2881.6	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,1TBDMS,isomer #3	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2888.8	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,1TBDMS,isomer #4	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2880.3	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,1TBDMS,isomer #5	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2891.2	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,2TBDMS,isomer #1	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	3148.3	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,2TBDMS,isomer #10	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3081.5	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,2TBDMS,isomer #2	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3170.9	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,2TBDMS,isomer #3	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3166.3	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,2TBDMS,isomer #4	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3175.1	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,2TBDMS,isomer #5	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3064.3	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,2TBDMS,isomer #6	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3067.2	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,2TBDMS,isomer #7	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3066.4	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,2TBDMS,isomer #8	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3083.4	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,2TBDMS,isomer #9	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3084.0	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,3TBDMS,isomer #1	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3358.6	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,3TBDMS,isomer #10	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(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	3274.4	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,3TBDMS,isomer #2	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3353.1	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,3TBDMS,isomer #3	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3359.9	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,3TBDMS,isomer #4	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3377.1	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,3TBDMS,isomer #5	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3375.5	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,3TBDMS,isomer #6	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3372.7	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,3TBDMS,isomer #7	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(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	3299.6	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,3TBDMS,isomer #8	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(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	3307.2	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,3TBDMS,isomer #9	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(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	3280.6	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,4TBDMS,isomer #1	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(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)O[Si](C)(C)C(C)(C)C	3590.3	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,4TBDMS,isomer #2	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(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)O[Si](C)(C)C(C)(C)C	3605.1	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,4TBDMS,isomer #3	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(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)O[Si](C)(C)C(C)(C)C	3563.3	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,4TBDMS,isomer #4	C=CC(C)(CC/C=C(/C)C(=O)OC1OC(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)O[Si](C)(C)C(C)(C)C	3566.1	Semi standard non polar	33892256
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate,4TBDMS,isomer #5	C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(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	3494.8	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 - Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g29-9625000000-f75f4d9da7bebbcbca45	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate GC-MS (4 TMS) - 70eV, Positive	splash10-00y0-5253029000-63bab4c7cea30e254826	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate 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 - Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate 10V, Positive-QTOF	splash10-02vs-0903000000-acf4f164a7bb7688e2e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate 20V, Positive-QTOF	splash10-02tj-2901000000-766ab6af41db85326c63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate 40V, Positive-QTOF	splash10-00kk-9700000000-a3e7e382afb36645b979	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate 10V, Negative-QTOF	splash10-00l2-1905000000-e8f7580e4dba1750d1b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate 20V, Negative-QTOF	splash10-030r-2901000000-29d0036d393a45eb8e5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate 40V, Negative-QTOF	splash10-001l-9600000000-3d9b8c7bf333bcb9037c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate 10V, Positive-QTOF	splash10-0f92-0409000000-fe22d447b5dcb80fd52a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate 20V, Positive-QTOF	splash10-00kb-3901000000-f54616d36dc18632400d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate 40V, Positive-QTOF	splash10-0089-9300000000-2784cc20f7da78fe32a1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate 10V, Negative-QTOF	splash10-0002-0709000000-8b050561924b2489dae2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate 20V, Negative-QTOF	splash10-0002-2913000000-1c8ff89e0b15bfaff32c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate 40V, Negative-QTOF	splash10-03l0-7900000000-6519912df3bc46ff36ef	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)	2021-09-25	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

Cytoplasm
Extracellular
Membrane

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

FDB014584

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

131751869

PDB ID

Not Available

ChEBI ID

168640

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 Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate (HMDB0035822)

MOL for HMDB0035822 (Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate)

3D MOL for HMDB0035822 (Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate)

3D SDF for HMDB0035822 (Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate)

3D-SDF for HMDB0035822 (Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate)

PDB for HMDB0035822 (Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate)

3D PDB for HMDB0035822 (Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate)

SMILES for HMDB0035822 (Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate)

INCHI for HMDB0035822 (Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate)

Structure for HMDB0035822 (Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate)

3D Structure for HMDB0035822 (Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra