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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:14:03 UTC

Update Date

2023-02-21 17:25:31 UTC

HMDB ID

HMDB0036990

Secondary Accession Numbers

HMDB36990

Metabolite Identification

Common Name

2,6-Dimethyl-3,7-octadiene-2,6-diol

Description

2,6-Dimethyl-3,7-octadiene-2,6-diol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 2,6-Dimethyl-3,7-octadiene-2,6-diol has been detected, but not quantified in, several different foods, such as alcoholic beverages, fruits, herbs and spices, and papayas (Carica papaya). This could make 2,6-dimethyl-3,7-octadiene-2,6-diol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,6-Dimethyl-3,7-octadiene-2,6-diol.

Structure

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

HMDB0036990
     RDKit          3D
2,6-Dimethyl-3,7-octadiene-2,6-diol
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.5590   -1.0124    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447   -0.1759    1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    0.5100    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -0.4685   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    1.5432   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.1641    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    0.1894    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281    0.0266   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   -0.9323   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -0.8581    1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4735   -0.5142   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   -2.2437   -0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1429   -1.2146    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -1.5195    2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -0.0005    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -0.2283   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -0.4340   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -1.5132   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    2.1056   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    1.6943   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.9445    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -0.4014    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    0.6464   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -1.4462    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830   -1.2784    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693    0.2003    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    0.2874   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1269   -1.3994   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993   -0.2179   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -2.4206   -1.4910 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
M  END

HMDB0036990
     RDKit          3D
2,6-Dimethyl-3,7-octadiene-2,6-diol
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.5590   -1.0124    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447   -0.1759    1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    0.5100    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -0.4685   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    1.5432   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.1641    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    0.1894    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281    0.0266   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   -0.9323   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -0.8581    1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4735   -0.5142   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   -2.2437   -0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1429   -1.2146    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -1.5195    2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -0.0005    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -0.2283   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -0.4340   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -1.5132   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    2.1056   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    1.6943   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.9445    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -0.4014    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    0.6464   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -1.4462    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830   -1.2784    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693    0.2003    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    0.2874   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1269   -1.3994   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993   -0.2179   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -2.4206   -1.4910 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  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       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.104  -0.564   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.850   2.874   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    1   10                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    2    3    7   11                                             
CONECT   10    4    5    8   12                                             
CONECT   11    9                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0036990
HETATM    1  C1  UNL     1       3.559  -1.012   1.375  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.545  -0.176   1.373  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.200   0.510   0.101  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.334  -0.469  -1.031  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.141   1.543  -0.057  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.844   1.164   0.146  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.248   0.189   0.404  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.228   0.027  -0.475  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.347  -0.932  -0.274  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.859  -0.858   1.151  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.474  -0.514  -1.192  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.961  -2.244  -0.556  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.143  -1.215   0.493  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.825  -1.520   2.288  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.989  -0.000   2.268  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.237  -0.228  -1.655  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.413  -0.434  -1.685  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.491  -1.513  -0.680  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.818   2.106  -0.808  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.709   1.694  -0.817  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.844   1.945   0.931  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.261  -0.401   1.308  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.173   0.646  -1.376  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.219  -1.446   1.844  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.883  -1.278   1.213  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.869   0.200   1.484  1.00  0.00           H  
HETATM   27  H15 UNL     1      -4.095   0.287  -0.734  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.127  -1.399  -1.349  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.099  -0.218  -2.198  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.247  -2.421  -1.491  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    5    6
CONECT    4   16   17   18
CONECT    5   19
CONECT    6    7   20   21
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10   11   12
CONECT   10   24   25   26
CONECT   11   27   28   29
CONECT   12   30
END

HMDB0036990
     RDKit          3D
2,6-Dimethyl-3,7-octadiene-2,6-diol
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.5590   -1.0124    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447   -0.1759    1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    0.5100    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -0.4685   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    1.5432   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.1641    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    0.1894    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281    0.0266   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   -0.9323   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -0.8581    1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4735   -0.5142   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   -2.2437   -0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1429   -1.2146    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -1.5195    2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -0.0005    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -0.2283   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -0.4340   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -1.5132   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    2.1056   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    1.6943   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.9445    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -0.4014    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    0.6464   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -1.4462    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830   -1.2784    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693    0.2003    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    0.2874   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1269   -1.3994   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993   -0.2179   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -2.4206   -1.4910 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(3E)-2,6-Dimethyl-3,7-octadiene-2,6-diol	HMDB
(e)-2,6-Dimethyl-3,7-octadien-2,6-diol	HMDB
1,5-Octadien-3,7-diol, 3,7-dimethyl	HMDB
2,6-Dimethyl-3,7-octadien-2,6-diol	HMDB
2,6-Dimethylocta-3,7-dien-2,6-diol	HMDB
2,6-Dimethylocta-3,7-diene-2,6-diol	HMDB
3,7-Dimethyl-1,5-octadien-3,7-diol	HMDB
3,7-Dimethyl-1,5-octadiene-3,7-diol	HMDB
3,7-Dimethyloct-1,5-dien-3,7-diol	HMDB
3,7-Dimethylocta-1,5-diene-3,7-diol	HMDB
trans-3,7-Dimethyl-1,5-octadiene-3,7-diol	HMDB

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

(3E)-2,6-dimethylocta-3,7-diene-2,6-diol

Traditional Name

(3E)-2,6-dimethylocta-3,7-diene-2,6-diol

CAS Registry Number

13741-21-4

SMILES

CC(C)(O)\C=C\CC(C)(O)C=C

InChI Identifier

InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3/b7-6+

InChI Key

QEOHJVNDENHRCH-VOTSOKGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Tertiary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036990)

Source

Endogenous

Endogenous (HMDB: HMDB0036990)

Plant

Plant (HMDB: HMDB0036990)

Exogenous

Food

Food (HMDB: HMDB0036990)

Fruit

Tropical fruit

Papaya (FooDB: FOOD00041)

Fruits (FooDB: FOOD00871)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0036990)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036990)

Role

Biological role

Energy source (HMDB: HMDB0036990)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036990)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	284.00 to 285.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	884.6 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.165 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.32 g/L	ALOGPS
logP	1.62	ALOGPS
logP	1.38	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	17.78	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.16 m³·mol⁻¹	ChemAxon
Polarizability	20.01 Å³	ChemAxon
Number of Rings	0	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]+	141.434	31661259
DarkChem	[M-H]-	139.404	31661259
DeepCCS	[M+H]+	139.664	30932474
DeepCCS	[M-H]-	136.982	30932474
DeepCCS	[M-2H]-	172.787	30932474
DeepCCS	[M+Na]+	148.274	30932474
AllCCS	[M+H]+	141.4	32859911
AllCCS	[M+H-H2O]+	137.5	32859911
AllCCS	[M+NH4]+	145.1	32859911
AllCCS	[M+Na]+	146.2	32859911
AllCCS	[M-H]-	140.8	32859911
AllCCS	[M+Na-2H]-	142.6	32859911
AllCCS	[M+HCOO]-	144.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.89 minutes	32390414
Predicted by Siyang on May 30, 2022	9.012 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.46 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	164.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1226.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	232.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	106.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	43.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	303.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	286.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	350.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	648.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	38.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	541.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	183.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	191.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	351.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	327.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	18.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6-Dimethyl-3,7-octadiene-2,6-diol	CC(C)(O)\C=C\CC(C)(O)C=C	1956.0	Standard polar	33892256
2,6-Dimethyl-3,7-octadiene-2,6-diol	CC(C)(O)\C=C\CC(C)(O)C=C	1165.2	Standard non polar	33892256
2,6-Dimethyl-3,7-octadiene-2,6-diol	CC(C)(O)\C=C\CC(C)(O)C=C	1197.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,6-Dimethyl-3,7-octadiene-2,6-diol,1TMS,isomer #1	C=CC(C)(O)C/C=C/C(C)(C)O[Si](C)(C)C	1312.3	Semi standard non polar	33892256
2,6-Dimethyl-3,7-octadiene-2,6-diol,1TMS,isomer #2	C=CC(C)(C/C=C/C(C)(C)O)O[Si](C)(C)C	1322.7	Semi standard non polar	33892256
2,6-Dimethyl-3,7-octadiene-2,6-diol,2TMS,isomer #1	C=CC(C)(C/C=C/C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	1410.6	Semi standard non polar	33892256
2,6-Dimethyl-3,7-octadiene-2,6-diol,1TBDMS,isomer #1	C=CC(C)(O)C/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C	1554.8	Semi standard non polar	33892256
2,6-Dimethyl-3,7-octadiene-2,6-diol,1TBDMS,isomer #2	C=CC(C)(C/C=C/C(C)(C)O)O[Si](C)(C)C(C)(C)C	1558.7	Semi standard non polar	33892256
2,6-Dimethyl-3,7-octadiene-2,6-diol,2TBDMS,isomer #1	C=CC(C)(C/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1887.5	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 - 2,6-Dimethyl-3,7-octadiene-2,6-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9100000000-62b55489a6a365f13a9b	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol GC-MS (2 TMS) - 70eV, Positive	splash10-009f-8950000000-bbed23a0f0617854dd08	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 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 - 2,6-Dimethyl-3,7-octadiene-2,6-diol 10V, Positive-QTOF	splash10-0udr-1900000000-bdcd9716108c365aaee6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 20V, Positive-QTOF	splash10-0f79-8900000000-9647ea8bbd34c424f313	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 40V, Positive-QTOF	splash10-014i-9200000000-413ac190227f1fc28d9c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 10V, Negative-QTOF	splash10-014i-0900000000-c90e7963a7487239c39d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 20V, Negative-QTOF	splash10-0gb9-1900000000-62dc38a59230a462b18d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 40V, Negative-QTOF	splash10-0uki-9800000000-fc7a5d09f49073b7ed7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 10V, Negative-QTOF	splash10-014i-0900000000-efbd93a1a83feefc94df	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 20V, Negative-QTOF	splash10-0gb9-1900000000-3ba0dddfaa3e8fc0cda1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 40V, Negative-QTOF	splash10-0pb9-9000000000-ad8a522cdf519c23d6b0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 10V, Positive-QTOF	splash10-0far-7900000000-6ae9eca16137a251e9a7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 20V, Positive-QTOF	splash10-0002-9200000000-bf266bb45625285673ec	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-3,7-octadiene-2,6-diol 40V, Positive-QTOF	splash10-004u-9100000000-361b239989a0e8dfd00d	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB015962

KNApSAcK ID

C00052671

Chemspider ID

4509333

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352451

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1603391

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 2,6-Dimethyl-3,7-octadiene-2,6-diol (HMDB0036990)

MOL for HMDB0036990 (2,6-Dimethyl-3,7-octadiene-2,6-diol)

3D MOL for HMDB0036990 (2,6-Dimethyl-3,7-octadiene-2,6-diol)

3D SDF for HMDB0036990 (2,6-Dimethyl-3,7-octadiene-2,6-diol)

3D-SDF for HMDB0036990 (2,6-Dimethyl-3,7-octadiene-2,6-diol)

PDB for HMDB0036990 (2,6-Dimethyl-3,7-octadiene-2,6-diol)

3D PDB for HMDB0036990 (2,6-Dimethyl-3,7-octadiene-2,6-diol)

SMILES for HMDB0036990 (2,6-Dimethyl-3,7-octadiene-2,6-diol)

INCHI for HMDB0036990 (2,6-Dimethyl-3,7-octadiene-2,6-diol)

Structure for HMDB0036990 (2,6-Dimethyl-3,7-octadiene-2,6-diol)

3D Structure for HMDB0036990 (2,6-Dimethyl-3,7-octadiene-2,6-diol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra