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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:29:24 UTC

Update Date

2021-09-23 17:29:24 UTC

HMDB ID

HMDB0302399

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(3S),7-Dimethylocta-1,5-dien-3,7-diol

Description

(+)-(3s)-3,7-dimethyl-1,5-octadiene-3,7-diol is a member of the class of 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 ) (+)-(3s)-3,7-dimethyl-1,5-octadiene-3,7-diol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (+)-(3s)-3,7-dimethyl-1,5-octadiene-3,7-diol can be found in tea, which makes (+)-(3s)-3,7-dimethyl-1,5-octadiene-3,7-diol a potential biomarker for the consumption of this food product.

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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.252

Monoisotopic Molecular Weight

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

Not Available

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

Ontology

Not Available

Grape (FooDB: FOOD00369)

Tea

Beverage

Fermented beverage

Grape wine (FooDB: FOOD00612)

Process

Not Available

Role

Not Available

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
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	141.438	32859911
AllCCS	[M+H-H2O]+	137.474	32859911
AllCCS	[M+Na]+	146.192	32859911
AllCCS	[M+NH4]+	145.128	32859911
AllCCS	[M-H]-	140.821	32859911
AllCCS	[M+Na-2H]-	142.622	32859911
AllCCS	[M+HCOO]-	144.676	32859911
DeepCCS	[M+H]+	141.491	30932474
DeepCCS	[M-H]-	138.293	30932474
DeepCCS	[M-2H]-	175.273	30932474
DeepCCS	[M+Na]+	150.811	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3S),7-Dimethylocta-1,5-dien-3,7-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9100000000-62b55489a6a365f13a9b	2017-07-27	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 - (3S),7-Dimethylocta-1,5-dien-3,7-diol 10V, Positive-QTOF	splash10-0udr-1900000000-bdcd9716108c365aaee6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S),7-Dimethylocta-1,5-dien-3,7-diol 20V, Positive-QTOF	splash10-0f79-8900000000-9647ea8bbd34c424f313	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S),7-Dimethylocta-1,5-dien-3,7-diol 40V, Positive-QTOF	splash10-014i-9200000000-413ac190227f1fc28d9c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S),7-Dimethylocta-1,5-dien-3,7-diol 10V, Negative-QTOF	splash10-014i-0900000000-c90e7963a7487239c39d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S),7-Dimethylocta-1,5-dien-3,7-diol 20V, Negative-QTOF	splash10-0gb9-1900000000-62dc38a59230a462b18d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S),7-Dimethylocta-1,5-dien-3,7-diol 40V, Negative-QTOF	splash10-0uki-9800000000-fc7a5d09f49073b7ed7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S),7-Dimethylocta-1,5-dien-3,7-diol 10V, Positive-QTOF	splash10-0far-7900000000-6ae9eca16137a251e9a7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S),7-Dimethylocta-1,5-dien-3,7-diol 20V, Positive-QTOF	splash10-0002-9200000000-bf266bb45625285673ec	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S),7-Dimethylocta-1,5-dien-3,7-diol 40V, Positive-QTOF	splash10-004u-9100000000-361b239989a0e8dfd00d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S),7-Dimethylocta-1,5-dien-3,7-diol 10V, Negative-QTOF	splash10-014i-0900000000-efbd93a1a83feefc94df	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S),7-Dimethylocta-1,5-dien-3,7-diol 20V, Negative-QTOF	splash10-0gb9-1900000000-3ba0dddfaa3e8fc0cda1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S),7-Dimethylocta-1,5-dien-3,7-diol 40V, Negative-QTOF	splash10-0pb9-9000000000-ad8a522cdf519c23d6b0	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

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

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

Not Available

Showing metabocard for (3S),7-Dimethylocta-1,5-dien-3,7-diol (HMDB0302399)

MOL for HMDB0302399 ((3S),7-Dimethylocta-1,5-dien-3,7-diol)

3D MOL for HMDB0302399 ((3S),7-Dimethylocta-1,5-dien-3,7-diol)

3D SDF for HMDB0302399 ((3S),7-Dimethylocta-1,5-dien-3,7-diol)

3D-SDF for HMDB0302399 ((3S),7-Dimethylocta-1,5-dien-3,7-diol)

PDB for HMDB0302399 ((3S),7-Dimethylocta-1,5-dien-3,7-diol)

3D PDB for HMDB0302399 ((3S),7-Dimethylocta-1,5-dien-3,7-diol)

SMILES for HMDB0302399 ((3S),7-Dimethylocta-1,5-dien-3,7-diol)

INCHI for HMDB0302399 ((3S),7-Dimethylocta-1,5-dien-3,7-diol)

Structure for HMDB0302399 ((3S),7-Dimethylocta-1,5-dien-3,7-diol)

3D Structure for HMDB0302399 ((3S),7-Dimethylocta-1,5-dien-3,7-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra