MiMeDB: Showing metabocard for 2,6-Dimethyl-1,7-octadien-3,6-diol (MMDBc0033569)

Plant

Xenobiotic

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:53:59 UTC

Update Date

2025-10-07 16:08:01 UTC

Metabolite ID

MMDBc0033569

Metabolite Identification

Common Name

2,6-Dimethyl-1,7-octadien-3,6-diol

Description

2,6-Dimethyl-1,7-octadien-3,6-diol is a terpenoid compound. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its properties and biological significance.

Structure

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

HMDB0303050
     RDKit          3D
3,7-Dimethyl-octa-1,7-dien-3,6-diol
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.0999    1.8628    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    0.9983   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -0.1407   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -0.4164    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -1.3007   -0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.1526   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -1.0753   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.9202   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -2.0892   -0.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    0.2196   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    1.2056   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    0.2766    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    2.7047    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    1.7171    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528    1.1838   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739   -0.3029    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -1.4666    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.3192    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -1.8245   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    1.0538   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    0.3263   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.2771    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -1.9522   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -0.8209   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -2.5422    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595    2.0239   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    1.2352   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -0.1240    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095    1.3308    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -0.3574    1.6666 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  1  0
  8 10  1  0
 10 11  2  3
 10 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
  7 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END

HMDB0303050
     RDKit          3D
3,7-Dimethyl-octa-1,7-dien-3,6-diol
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.0999    1.8628    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    0.9983   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -0.1407   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -0.4164    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -1.3007   -0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.1526   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -1.0753   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.9202   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -2.0892   -0.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    0.2196   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    1.2056   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    0.2766    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    2.7047    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    1.7171    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528    1.1838   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739   -0.3029    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -1.4666    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.3192    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -1.8245   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    1.0538   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    0.3263   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.2771    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -1.9522   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -0.8209   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -2.5422    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595    2.0239   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    1.2352   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -0.1240    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095    1.3308    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -0.3574    1.6666 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  1  0
  8 10  1  0
 10 11  2  3
 10 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
  7 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Diol (3,7-dimethylocta-1,7-dien-3,6-)             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  O   UNK     0       1.540  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.207  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.541  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.080   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   12                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0303050
HETATM    1  C1  UNL     1       3.100   1.863   0.566  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.792   0.998  -0.395  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.879  -0.141  -0.143  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.839  -0.416   1.344  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.297  -1.301  -0.825  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.469   0.153  -0.672  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.368  -1.075  -0.359  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.787  -0.920  -0.829  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.470  -2.089  -0.498  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.483   0.220  -0.183  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.959   1.206  -0.920  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.658   0.277   1.292  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.762   2.705   0.417  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.669   1.717   1.539  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.253   1.184  -1.371  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.874  -0.303   1.743  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.550  -1.467   1.565  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.213   0.319   1.871  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.937  -1.825  -0.284  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.084   1.054  -0.195  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.519   0.326  -1.766  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.328  -1.277   0.717  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.058  -1.952  -0.887  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.831  -0.821  -1.924  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.105  -2.542   0.286  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.460   2.024  -0.454  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.870   1.235  -2.005  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.699  -0.124   1.730  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.810   1.331   1.600  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.466  -0.357   1.667  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   22   23
CONECT    8    9   10   24
CONECT    9   25
CONECT   10   11   11   12
CONECT   11   26   27
CONECT   12   28   29   30
END

HMDB0303050
     RDKit          3D
3,7-Dimethyl-octa-1,7-dien-3,6-diol
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.0999    1.8628    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    0.9983   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -0.1407   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -0.4164    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -1.3007   -0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.1526   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -1.0753   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.9202   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -2.0892   -0.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    0.2196   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    1.2056   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    0.2766    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    2.7047    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    1.7171    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528    1.1838   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739   -0.3029    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -1.4666    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.3192    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -1.8245   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    1.0538   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    0.3263   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.2771    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -1.9522   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -0.8209   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -2.5422    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595    2.0239   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    1.2352   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -0.1240    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095    1.3308    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -0.3574    1.6666 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  1  0
  8 10  1  0
 10 11  2  3
 10 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
  7 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END

Synonyms

Not Available

Molecular Formula

C₁₀H₁₈O₂

Average Mass

170.252

Monoisotopic Mass

170.13067982

IUPAC Name

2,6-dimethylocta-1,7-diene-3,6-diol

Traditional Name

2,6-dimethylocta-1,7-diene-3,6-diol

CAS Registry Number

51276-33-6

SMILES

CC(=C)C(O)CCC(C)(O)C=C

InChI Identifier

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

InChI Key

HZHJGFRDKJPQPV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Tertiary alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.55 g/L	ALOGPS
logP	1.28	ALOGPS
logP	1.47	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	14.37	ChemAxon
pKa (Strongest Basic)	-2.9	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	5	ChemAxon
Refractivity	50.65 m³·mol⁻¹	ChemAxon
Polarizability	19.83 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9100000000-f34c40ce162105da199e	2016-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uk9-1900000000-34198ee1849f3ec9c778	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fe0-9700000000-4d49d6c7e15c5c3d4014	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01c0-9100000000-92c2d87e433a83ad0ca2	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-c8bbc46915a48c12f4ed	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gb9-2900000000-5352612fb4b8d2998f41	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9200000000-47427db0c795d115e7b1	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-9300000000-0b0c485f9590486837c6	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0059-9000000000-107e254a37ededa6e343	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05ru-9100000000-4b07e631947cfd7dd62e	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-5e301c811164cb711fbc	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uxr-9700000000-beee7bfc09d19f1a10b4	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gir-9000000000-b45f1687fe0e217e969f	2021-10-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	158.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	97.3
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	252.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	354.2
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	294.3
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (void)	2025-10-24	238.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1448.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	107.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	283.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	248.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	301.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	157.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	116.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	32.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	392.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	54.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	231.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	730.2
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	707.3

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	2,6-Dimethyl-1,7-octadien-3,6-diol_TMS_1	C=CC(C)(O)CCC(O[Si](C)(C)C)C(=C)C	standard non polar	2025-10-24	1981.65
Gas Chromatography	2,6-Dimethyl-1,7-octadien-3,6-diol_TMS_2	C=CC(C)(CCC(O)C(=C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2141.09
Gas Chromatography	2,6-Dimethyl-1,7-octadien-3,6-diol_TMS_3	C=CC(C)(CCC(O[Si](C)(C)C)C(=C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2049.69
Gas Chromatography	2,6-Dimethyl-1,7-octadien-3,6-diol_TMS_1	C=CC(C)(O)CCC(O[Si](C)(C)C)C(=C)C	standard polar	2025-10-24	1528.22
Gas Chromatography	2,6-Dimethyl-1,7-octadien-3,6-diol_TMS_2	C=CC(C)(CCC(O)C(=C)C)O[Si](C)(C)C	standard polar	2025-10-24	1728.41
Gas Chromatography	2,6-Dimethyl-1,7-octadien-3,6-diol_TMS_3	C=CC(C)(CCC(O[Si](C)(C)C)C(=C)C)O[Si](C)(C)C	standard polar	2025-10-24	1959.48

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0303050

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004694

KNApSAcK ID

Not Available

Chemspider ID

477667

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

548927

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Loscos N, Hernandez-Orte P, Cacho J, Ferreira V: Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions. J Agric Food Chem. 2007 Aug 8;55(16):6674-84. doi: 10.1021/jf0702343. Epub 2007 Jul 7. [PubMed:17616208 ]

Showing metabocard for 2,6-Dimethyl-1,7-octadien-3,6-diol (MMDBc0033569)

MOL for #<Metabolite:0x0000564321a16a48>

3D MOL for #<Metabolite:0x0000564321a16a48>

3D SDF for #<Metabolite:0x0000564321a16a48>

3D-SDF for #<Metabolite:0x0000564321a16a48>

PDB for #<Metabolite:0x0000564321a16a48>

3D PDB for #<Metabolite:0x0000564321a16a48>

SMILES for #<Metabolite:0x0000564321a16a48>

INCHI for #<Metabolite:0x0000564321a16a48>

Structure for #<Metabolite:0x0000564321a16a48>

3D Structure for #<Metabolite:0x0000564321a16a48>