MiMeDB: Showing metabocard for 3,7-Dimethyl-1,5-octadien-3,7-diol (MMDBc0033578)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:54:21 UTC

Update Date

2022-08-31 22:36:52 UTC

Metabolite ID

MMDBc0033578

Metabolite Identification

Common Name

3,7-Dimethyl-1,5-octadien-3,7-diol

Description

2,6-dimethylocta-3,7-diene-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 ). Based on a literature review very few articles have been published on 2,6-dimethylocta-3,7-diene-2,6-diol.

Structure

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

HMDB0302399
     RDKit          3D
(3S),7-Dimethylocta-1,5-dien-3,7-diol
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.4344    1.6878   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    1.0074   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -0.3832   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166   -0.6235    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658   -1.1997   -0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   -0.8580   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -0.0733   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -0.6423   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728    0.0743    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -0.8292   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924    1.3648   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    0.3594    1.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    2.7026   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388    1.2591    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141    1.4977   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -1.5823    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895    0.2130    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -0.7671    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -2.1369   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -0.8977   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -1.9069   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    1.0111   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -1.7050    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -0.2094   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104   -1.3432   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -1.5610    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    2.1620   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348    1.2165   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288    1.7152   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    0.4477    2.0846 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  3
  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

HMDB0302399
     RDKit          3D
(3S),7-Dimethylocta-1,5-dien-3,7-diol
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.4344    1.6878   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    1.0074   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -0.3832   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166   -0.6235    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658   -1.1997   -0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   -0.8580   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -0.0733   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -0.6423   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728    0.0743    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -0.8292   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924    1.3648   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    0.3594    1.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    2.7026   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388    1.2591    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141    1.4977   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -1.5823    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895    0.2130    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -0.7671    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -2.1369   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -0.8977   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -1.9069   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    1.0111   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -1.7050    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -0.2094   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104   -1.3432   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -1.5610    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    2.1620   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348    1.2165   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288    1.7152   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    0.4477    2.0846 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  3
  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                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Diol (3,7-dimethylocta-1,5-dien-3,7-)             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.850   2.874   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.104  -0.564   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.850  -0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564  -2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9   11                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10   12                                             
CONECT    8    7                                                            
CONECT    9    3                                                            
CONECT   10    7                                                            
CONECT   11    3                                                            
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0302399
HETATM    1  C1  UNL     1      -3.434   1.688  -0.006  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.571   1.007  -0.738  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.237  -0.383  -0.413  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.217  -0.623   1.080  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.266  -1.200  -0.926  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.962  -0.858  -1.067  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.222  -0.073  -0.682  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.258  -0.642  -0.081  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.473   0.074   0.333  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.662  -0.829  -0.015  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.692   1.365  -0.421  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.516   0.359   1.689  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.680   2.703  -0.240  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.939   1.259   0.866  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.114   1.498  -1.582  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.696  -1.582   1.269  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.790   0.213   1.643  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.273  -0.767   1.404  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.982  -2.137  -0.755  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.116  -0.898  -2.167  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.808  -1.907  -0.743  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.233   1.011  -0.903  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.204  -1.705   0.116  1.00  0.00           H  
HETATM   24  H12 UNL     1       4.578  -0.209  -0.167  1.00  0.00           H  
HETATM   25  H13 UNL     1       3.410  -1.343  -0.961  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.753  -1.561   0.791  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.999   2.162  -0.124  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.735   1.217  -1.520  1.00  0.00           H  
HETATM   29  H17 UNL     1       3.729   1.715  -0.141  1.00  0.00           H  
HETATM   30  H18 UNL     1       1.620   0.448   2.085  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

HMDB0302399
     RDKit          3D
(3S),7-Dimethylocta-1,5-dien-3,7-diol
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.4344    1.6878   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    1.0074   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -0.3832   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166   -0.6235    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658   -1.1997   -0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   -0.8580   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -0.0733   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -0.6423   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728    0.0743    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -0.8292   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924    1.3648   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    0.3594    1.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    2.7026   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388    1.2591    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141    1.4977   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -1.5823    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895    0.2130    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -0.7671    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -2.1369   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -0.8977   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -1.9069   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    1.0111   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -1.7050    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -0.2094   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104   -1.3432   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -1.5610    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    2.1620   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348    1.2165   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288    1.7152   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    0.4477    2.0846 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  3
  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

Synonyms

Not Available

Molecular Formula

C₁₀H₁₈O₂

Average Mass

170.252

Monoisotopic Mass

170.13067982

IUPAC Name

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

Traditional Name

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

CAS Registry Number

13741-21-4

SMILES

CC(C)(O)C=CCC(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

InChI Key

QEOHJVNDENHRCH-UHFFFAOYSA-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

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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	19.82 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-9100000000-62b55489a6a365f13a9b	2017-07-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udr-1900000000-bdcd9716108c365aaee6	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f79-8900000000-9647ea8bbd34c424f313	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9200000000-413ac190227f1fc28d9c	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-c90e7963a7487239c39d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gb9-1900000000-62dc38a59230a462b18d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uki-9800000000-fc7a5d09f49073b7ed7a	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0far-7900000000-6ae9eca16137a251e9a7	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9200000000-bf266bb45625285673ec	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004u-9100000000-361b239989a0e8dfd00d	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-efbd93a1a83feefc94df	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gb9-1900000000-3ba0dddfaa3e8fc0cda1	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-9000000000-ad8a522cdf519c23d6b0	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

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

Metabolic Reactions

Not Available

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

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Leaves	Camellia sinensis	FooDB	31437929
Plant		Vitis	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Leaves		FooDB	31437929

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0302399

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004413

KNApSAcK ID

Not Available

Chemspider ID

23253407

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

527050

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 3,7-Dimethyl-1,5-octadien-3,7-diol (MMDBc0033578)

MOL for #<Metabolite:0x00007f46dc938c38>

3D MOL for #<Metabolite:0x00007f46dc938c38>

3D SDF for #<Metabolite:0x00007f46dc938c38>

3D-SDF for #<Metabolite:0x00007f46dc938c38>

PDB for #<Metabolite:0x00007f46dc938c38>

3D PDB for #<Metabolite:0x00007f46dc938c38>

SMILES for #<Metabolite:0x00007f46dc938c38>

INCHI for #<Metabolite:0x00007f46dc938c38>

Structure for #<Metabolite:0x00007f46dc938c38>

3D Structure for #<Metabolite:0x00007f46dc938c38>