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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:04:48 UTC

Update Date

2022-03-07 02:54:22 UTC

HMDB ID

HMDB0035136

Secondary Accession Numbers

HMDB35136

Metabolite Identification

Common Name

Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate

Description

Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate 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 (E)-2,6-Dimethyl-2,5-heptadienoate has been detected, but not quantified in, fruits. This could make glucosyl (e)-2,6-dimethyl-2,5-heptadienoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate.

Structure

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

HMDB0035136
     RDKit          3D
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate
 46 46  0  0  0  0  0  0  0  0999 V2000
   -4.7825    1.2086   -2.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321    0.2432   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7816   -0.9684   -1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958    0.4602   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285    1.6537   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688    1.1681    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816    1.4726    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    2.3051    2.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    0.9942    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    1.2800    2.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.1963    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571   -0.2730    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    0.3007    0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -0.1733    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    0.6122   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877    0.1978   -0.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -1.6278   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080   -2.3345    0.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -2.2233   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -1.7568   -1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -1.7636    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2022    2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    1.3404   -2.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1708    2.2121   -2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1259   -1.8602   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837   -0.2232    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019    2.2375   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    2.3429    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    0.5613   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899    1.8447    2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    2.3516    3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    3.3354    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    0.1125    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4267    0.0015    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743    0.4903   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    1.7058   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163    0.6087    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529   -1.8517   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151   -1.7792    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -3.3129   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -2.2975   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -2.2745    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -3.1643    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
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M  END

  Mrv0541 02241207422D          

 22 22  0  0  0  0            999 V2000
   -3.9301    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2168    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    1.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -1.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035136

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O7/c1-8(2)5-4-6-9(3)14(20)22-15-13(19)12(18)11(17)10(7-16)21-15/h5-6,10-13,15-19H,4,7H2,1-3H3/b9-6+

> <INCHI_KEY>
BHPXBBXWEPCSOK-RMKNXTFCSA-N

> <FORMULA>
C15H24O7

> <MOLECULAR_WEIGHT>
316.3469

> <EXACT_MASS>
316.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.7684638805191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-2,6-dimethylhepta-2,5-dienoate

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.4955436266666667

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194438956534999

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195723157323588

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981093822895178

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
78.9548

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-2,6-dimethylhepta-2,5-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035136
     RDKit          3D
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate
 46 46  0  0  0  0  0  0  0  0999 V2000
   -4.7825    1.2086   -2.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321    0.2432   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7816   -0.9684   -1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958    0.4602   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285    1.6537   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688    1.1681    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816    1.4726    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    2.3051    2.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    0.9942    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    1.2800    2.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.1963    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571   -0.2730    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    0.3007    0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -0.1733    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    0.6122   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877    0.1978   -0.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -1.6278   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080   -2.3345    0.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -2.2233   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -1.7568   -1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -1.7636    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2022    2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    1.3404   -2.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1708    2.2121   -2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347    0.8108   -3.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516   -1.1016   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789   -0.8601   -2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -1.8602   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837   -0.2232    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019    2.2375   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    2.3429    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    0.5613   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899    1.8447    2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    2.3516    3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    3.3354    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    0.1125    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4267    0.0015    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743    0.4903   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    1.7058   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163    0.6087    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529   -1.8517   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151   -1.7792    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -3.3129   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -2.2975   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -2.2745    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -3.1643    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  2  0
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 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.336   1.153   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.002   1.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.668   1.153   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.002   3.462   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.334   1.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.000   1.153   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.666   1.923   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.668   1.153   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.666   3.462   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.002   1.923   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.668  -0.386   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.336   1.153   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.336  -0.386   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.676  -1.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.005  -0.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.005   1.153   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.676   1.923   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.676   3.462   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.336   1.923   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.336  -1.153   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.676  -2.692   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.342  -3.462   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   10   11                                                  
CONECT    9    7                                                            
CONECT   10    8   12                                                       
CONECT   11    8                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21   14   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0035136
HETATM    1  C1  UNL     1      -4.783   1.209  -2.590  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.932   0.243  -1.471  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.782  -0.968  -1.602  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.296   0.460  -0.325  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.428   1.654  -0.126  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.069   1.168   0.175  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.482   1.473   1.305  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.184   2.305   2.280  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.146   0.994   1.597  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.420   1.280   2.671  1.00  0.00           O  
HETATM   11  O2  UNL     1       0.572   0.196   0.702  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.857  -0.273   0.966  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.758   0.301   0.074  1.00  0.00           O  
HETATM   14  C11 UNL     1       4.050  -0.173   0.253  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.958   0.612  -0.674  1.00  0.00           C  
HETATM   16  O4  UNL     1       6.288   0.198  -0.559  1.00  0.00           O  
HETATM   17  C13 UNL     1       4.198  -1.628  -0.042  1.00  0.00           C  
HETATM   18  O5  UNL     1       4.808  -2.335   0.991  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.807  -2.223  -0.215  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.286  -1.757  -1.421  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.980  -1.764   0.965  1.00  0.00           C  
HETATM   22  O7  UNL     1       2.637  -2.202   2.119  1.00  0.00           O  
HETATM   23  H1  UNL     1      -3.715   1.340  -2.898  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.171   2.212  -2.328  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.335   0.811  -3.466  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.452  -1.102  -0.723  1.00  0.00           H  
HETATM   27  H5  UNL     1      -6.379  -0.860  -2.528  1.00  0.00           H  
HETATM   28  H6  UNL     1      -5.126  -1.860  -1.686  1.00  0.00           H  
HETATM   29  H7  UNL     1      -4.384  -0.223   0.508  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.402   2.237  -1.092  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.826   2.343   0.624  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.560   0.561  -0.539  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.190   1.845   2.497  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.648   2.352   3.268  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.352   3.335   1.973  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.147   0.112   1.982  1.00  0.00           H  
HETATM   37  H15 UNL     1       4.427   0.002   1.288  1.00  0.00           H  
HETATM   38  H16 UNL     1       4.674   0.490  -1.738  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.919   1.706  -0.470  1.00  0.00           H  
HETATM   40  H18 UNL     1       6.716   0.609   0.246  1.00  0.00           H  
HETATM   41  H19 UNL     1       4.753  -1.852  -0.975  1.00  0.00           H  
HETATM   42  H20 UNL     1       4.915  -1.779   1.802  1.00  0.00           H  
HETATM   43  H21 UNL     1       2.906  -3.313  -0.171  1.00  0.00           H  
HETATM   44  H22 UNL     1       2.687  -2.297  -2.157  1.00  0.00           H  
HETATM   45  H23 UNL     1       1.009  -2.274   0.930  1.00  0.00           H  
HETATM   46  H24 UNL     1       2.865  -3.164   1.991  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4    4
CONECT    3   26   27   28
CONECT    4    5   29
CONECT    5    6   30   31
CONECT    6    7    7   32
CONECT    7    8    9
CONECT    8   33   34   35
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   21   36
CONECT   13   14
CONECT   14   15   17   37
CONECT   15   16   38   39
CONECT   16   40
CONECT   17   18   19   41
CONECT   18   42
CONECT   19   20   21   43
CONECT   20   44
CONECT   21   22   45
CONECT   22   46
END

HMDB0035136
     RDKit          3D
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate
 46 46  0  0  0  0  0  0  0  0999 V2000
   -4.7825    1.2086   -2.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321    0.2432   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7816   -0.9684   -1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958    0.4602   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285    1.6537   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688    1.1681    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816    1.4726    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    2.3051    2.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    0.9942    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    1.2800    2.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.1963    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571   -0.2730    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    0.3007    0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -0.1733    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    0.6122   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877    0.1978   -0.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -1.6278   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080   -2.3345    0.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -2.2233   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -1.7568   -1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -1.7636    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2022    2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    1.3404   -2.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1708    2.2121   -2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347    0.8108   -3.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516   -1.1016   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789   -0.8601   -2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -1.8602   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837   -0.2232    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019    2.2375   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    2.3429    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    0.5613   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899    1.8447    2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    2.3516    3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    3.3354    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    0.1125    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4267    0.0015    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743    0.4903   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    1.7058   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163    0.6087    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529   -1.8517   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151   -1.7792    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -3.3129   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -2.2975   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -2.2745    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -3.1643    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Glucosyl (e)-2,6-dimethyl-2,5-heptadienoic acid	Generator
(2E)-2,6-Dimethyl-2,5-heptadienoic acid beta-D-glucopyranosyl ester	HMDB
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-2,6-dimethylhepta-2,5-dienoic acid	Generator

Chemical Formula

C₁₅H₂₄O₇

Average Molecular Weight

316.3469

Monoisotopic Molecular Weight

316.152203122

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-2,6-dimethylhepta-2,5-dienoate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-2,6-dimethylhepta-2,5-dienoate

CAS Registry Number

261949-43-3

SMILES

CC(C)=CC\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C15H24O7/c1-8(2)5-4-6-9(3)14(20)22-15-13(19)12(18)11(17)10(7-16)21-15/h5-6,10-13,15-19H,4,7H2,1-3H3/b9-6+

InChI Key

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035136)

Source

Endogenous

Endogenous (HMDB: HMDB0035136)

Plant

Plant (HMDB: HMDB0035136)

Exogenous

Food

Food (HMDB: HMDB0035136)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0035136)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0035136)

Role

Biological role

Energy source (HMDB: HMDB0035136)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035136)

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	10.4 g/L	ALOGPS
logP	0.07	ALOGPS
logP	0.5	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.95 m³·mol⁻¹	ChemAxon
Polarizability	32.77 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]+	176.967	31661259
DarkChem	[M-H]-	169.574	31661259
DeepCCS	[M+H]+	175.283	30932474
DeepCCS	[M-H]-	172.925	30932474
DeepCCS	[M-2H]-	206.476	30932474
DeepCCS	[M+Na]+	181.703	30932474
AllCCS	[M+H]+	177.1	32859911
AllCCS	[M+H-H2O]+	174.1	32859911
AllCCS	[M+NH4]+	179.8	32859911
AllCCS	[M+Na]+	180.6	32859911
AllCCS	[M-H]-	174.7	32859911
AllCCS	[M+Na-2H]-	175.3	32859911
AllCCS	[M+HCOO]-	176.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate	CC(C)=CC\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O	3735.5	Standard polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate	CC(C)=CC\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O	2370.3	Standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate	CC(C)=CC\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O	2457.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,1TMS,isomer #1	CC(C)=CC/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2473.7	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,1TMS,isomer #2	CC(C)=CC/C=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2442.4	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,1TMS,isomer #3	CC(C)=CC/C=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2434.2	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,1TMS,isomer #4	CC(C)=CC/C=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2447.5	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,2TMS,isomer #1	CC(C)=CC/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2490.7	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,2TMS,isomer #2	CC(C)=CC/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2493.8	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,2TMS,isomer #3	CC(C)=CC/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2488.5	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,2TMS,isomer #4	CC(C)=CC/C=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2469.9	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,2TMS,isomer #5	CC(C)=CC/C=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2475.0	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,2TMS,isomer #6	CC(C)=CC/C=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2473.9	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,3TMS,isomer #1	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	2513.6	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,3TMS,isomer #2	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	2531.8	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,3TMS,isomer #3	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	2496.1	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,3TMS,isomer #4	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	2496.3	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,4TMS,isomer #1	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	2536.8	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,1TBDMS,isomer #1	CC(C)=CC/C=C(\C)C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2705.6	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,1TBDMS,isomer #2	CC(C)=CC/C=C(\C)C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2700.0	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,1TBDMS,isomer #3	CC(C)=CC/C=C(\C)C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2682.7	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,1TBDMS,isomer #4	CC(C)=CC/C=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2713.8	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,2TBDMS,isomer #1	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	2937.7	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,2TBDMS,isomer #2	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	2933.3	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,2TBDMS,isomer #3	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	2938.2	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,2TBDMS,isomer #4	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	2939.4	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,2TBDMS,isomer #5	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	2943.8	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,2TBDMS,isomer #6	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	2936.1	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,3TBDMS,isomer #1	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	3181.8	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,3TBDMS,isomer #2	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	3214.7	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,3TBDMS,isomer #3	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	3167.7	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,3TBDMS,isomer #4	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	3154.0	Semi standard non polar	33892256
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate,4TBDMS,isomer #1	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[Si](C)(C)C(C)(C)C	3389.0	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 (E)-2,6-Dimethyl-2,5-heptadienoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4s-9860000000-b63e05bf7802b9c1faad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate GC-MS (4 TMS) - 70eV, Positive	splash10-000l-2301190000-415adbc483f654e9f5b3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate 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 (E)-2,6-Dimethyl-2,5-heptadienoate 10V, Positive-QTOF	splash10-0a4r-0911000000-114776a467e39d04464c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate 20V, Positive-QTOF	splash10-053i-5900000000-5274acbcd1e7f322c039	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate 40V, Positive-QTOF	splash10-0aor-9700000000-0a8479ff08250d5b783b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate 10V, Negative-QTOF	splash10-0uy0-1913000000-f80eeeda8ff41dad7c76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate 20V, Negative-QTOF	splash10-0udi-2910000000-b57c6a9c838d5b58f154	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate 40V, Negative-QTOF	splash10-0kfx-9600000000-dd99c2befb0bacdbba31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate 10V, Positive-QTOF	splash10-053r-8903000000-730fe130266aee367cea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate 20V, Positive-QTOF	splash10-001i-9200000000-942092fd25e2a2c0b2ba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate 40V, Positive-QTOF	splash10-05po-9100000000-b33907c09295cd666745	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate 10V, Negative-QTOF	splash10-014i-0609000000-b392e1934722396f8319	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate 20V, Negative-QTOF	splash10-0pb9-2901000000-41c8711e71a0b21671ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate 40V, Negative-QTOF	splash10-0pbc-9300000000-56f282bc97177e097775	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

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

FDB013772

KNApSAcK ID

C00036341

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

131751671

PDB ID

Not Available

ChEBI ID

167927

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 (E)-2,6-Dimethyl-2,5-heptadienoate (HMDB0035136)

MOL for HMDB0035136 (Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate)

3D MOL for HMDB0035136 (Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate)

3D SDF for HMDB0035136 (Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate)

3D-SDF for HMDB0035136 (Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate)

PDB for HMDB0035136 (Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate)

3D PDB for HMDB0035136 (Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate)

SMILES for HMDB0035136 (Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate)

INCHI for HMDB0035136 (Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate)

Structure for HMDB0035136 (Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate)

3D Structure for HMDB0035136 (Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra