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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:01:39 UTC

Update Date

2023-02-21 17:26:42 UTC

HMDB ID

HMDB0038692

Secondary Accession Numbers

HMDB38692

Metabolite Identification

Common Name

6-Methyl-2-methylene-6-octene-1,3,8-triol

Description

6-Methyl-2-methylene-6-octene-1,3,8-triol 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. Based on a literature review a small amount of articles have been published on 6-Methyl-2-methylene-6-octene-1,3,8-triol.

Structure

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

HMDB0038692
     RDKit          3D
6-Methyl-2-methylene-6-octene-1,3,8-triol
 31 30  0  0  0  0  0  0  0  0999 V2000
   -1.9454    0.7534    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809    0.0393    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -0.8691    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -0.4798   -0.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    0.0900   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    0.6230   -1.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581    0.6988   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -0.1591    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    0.3890    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    1.7627    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -0.2867   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -1.6147   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -2.5092   -0.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    0.6808    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    1.4356    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605   -1.9133    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -0.7666    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9134    0.3094   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -0.9888   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558    1.5967   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    1.7504   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    0.8251   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -1.1582   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -0.3175    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    2.5366   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    1.7535    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    1.9648    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392    0.2127   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -2.0705   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -1.5025   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -2.7857    0.7323 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
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
M  END

HMDB0038692
     RDKit          3D
6-Methyl-2-methylene-6-octene-1,3,8-triol
 31 30  0  0  0  0  0  0  0  0999 V2000
   -1.9454    0.7534    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809    0.0393    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -0.8691    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -0.4798   -0.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    0.0900   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    0.6230   -1.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581    0.6988   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -0.1591    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    0.3890    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    1.7627    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -0.2867   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -1.6147   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -2.5092   -0.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    0.6808    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    1.4356    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605   -1.9133    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -0.7666    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9134    0.3094   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -0.9888   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558    1.5967   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    1.7504   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    0.8251   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -1.1582   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -0.3175    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    2.5366   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    1.7535    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    1.9648    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392    0.2127   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -2.0705   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -1.5025   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -2.7857    0.7323 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
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  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      -4.977   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.691   3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.644   3.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.310   4.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.357   1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.310   5.954   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.358   2.104   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.357  -0.206   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    4    8                                                       
CONECT    4    3   10                                                       
CONECT    5    6    8                                                       
CONECT    6    5   11                                                       
CONECT    7    9   12                                                       
CONECT    8    1    3    5                                                  
CONECT    9    2    7   10                                                  
CONECT   10    4    9   13                                                  
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0038692
HETATM    1  C1  UNL     1      -1.945   0.753   1.516  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.281   0.039   0.459  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.475  -0.869   0.576  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.420  -0.480  -0.375  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.623   0.090  -0.841  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.428   0.623  -1.845  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.258   0.699  -0.806  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.638  -0.159   0.045  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.005   0.389   0.157  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.223   1.763   0.754  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.056  -0.287  -0.252  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.105  -1.615  -0.856  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.873  -2.509  -0.087  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.523   0.681   2.454  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.116   1.436   1.451  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.161  -1.913   0.447  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.955  -0.767   1.560  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.913   0.309  -0.015  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.464  -0.989  -1.153  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.356   1.597  -1.926  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.333   1.750  -0.400  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.131   0.825  -1.838  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.657  -1.158  -0.456  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.195  -0.317   1.033  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.236   2.537  -0.014  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.243   1.754   1.226  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.497   1.965   1.564  1.00  0.00           H  
HETATM   28  H15 UNL     1       4.039   0.213  -0.124  1.00  0.00           H  
HETATM   29  H16 UNL     1       2.187  -2.070  -1.190  1.00  0.00           H  
HETATM   30  H17 UNL     1       3.738  -1.502  -1.799  1.00  0.00           H  
HETATM   31  H18 UNL     1       3.427  -2.786   0.732  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3    5
CONECT    3    4   16   17
CONECT    4   18
CONECT    5    6    7   19
CONECT    6   20
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   10   11   11
CONECT   10   25   26   27
CONECT   11   12   28
CONECT   12   13   29   30
CONECT   13   31
END

HMDB0038692
     RDKit          3D
6-Methyl-2-methylene-6-octene-1,3,8-triol
 31 30  0  0  0  0  0  0  0  0999 V2000
   -1.9454    0.7534    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809    0.0393    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -0.8691    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -0.4798   -0.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    0.0900   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    0.6230   -1.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581    0.6988   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -0.1591    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    0.3890    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    1.7627    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -0.2867   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -1.6147   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -2.5092   -0.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    0.6808    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    1.4356    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605   -1.9133    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -0.7666    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9134    0.3094   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -0.9888   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558    1.5967   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    1.7504   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    0.8251   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -1.1582   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -0.3175    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    2.5366   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    1.7535    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    1.9648    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392    0.2127   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -2.0705   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -1.5025   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -2.7857    0.7323 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
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O₃

Average Molecular Weight

186.2481

Monoisotopic Molecular Weight

186.125594442

IUPAC Name

(6Z)-6-methyl-2-methylideneoct-6-ene-1,3,8-triol

Traditional Name

(6Z)-6-methyl-2-methylideneoct-6-ene-1,3,8-triol

CAS Registry Number

139051-31-3

SMILES

C\C(CCC(O)C(=C)CO)=C\CO

InChI Identifier

InChI=1S/C10H18O3/c1-8(5-6-11)3-4-10(13)9(2)7-12/h5,10-13H,2-4,6-7H2,1H3/b8-5-

InChI Key

KSMRZTSAPKWVGY-YVMONPNESA-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
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038692)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038692)

Source

Endogenous

Endogenous (HMDB: HMDB0038692)

Plant

Plant (HMDB: HMDB0038692)

Animal

Animal (HMDB: HMDB0038692)

Exogenous

Food

Food (HMDB: HMDB0038692)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0038692)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038692)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038692)

Lipid metabolism pathway (HMDB: HMDB0038692)

Cellular process

Cell signaling (HMDB: HMDB0038692)

Biochemical process

Lipid transport (HMDB: HMDB0038692)

Role

Biological role

Energy source (HMDB: HMDB0038692)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038692)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.1 g/L	ALOGPS
logP	0.44	ALOGPS
logP	0.049	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	14.44	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	53.4 m³·mol⁻¹	ChemAxon
Polarizability	20.9 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]+	143.107	31661259
DarkChem	[M-H]-	137.815	31661259
DeepCCS	[M+H]+	146.119	30932474
DeepCCS	[M-H]-	142.292	30932474
DeepCCS	[M-2H]-	179.588	30932474
DeepCCS	[M+Na]+	155.214	30932474
AllCCS	[M+H]+	146.1	32859911
AllCCS	[M+H-H2O]+	142.3	32859911
AllCCS	[M+NH4]+	149.6	32859911
AllCCS	[M+Na]+	150.6	32859911
AllCCS	[M-H]-	144.7	32859911
AllCCS	[M+Na-2H]-	146.2	32859911
AllCCS	[M+HCOO]-	147.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Methyl-2-methylene-6-octene-1,3,8-triol	C\C(CCC(O)C(=C)CO)=C\CO	2967.6	Standard polar	33892256
6-Methyl-2-methylene-6-octene-1,3,8-triol	C\C(CCC(O)C(=C)CO)=C\CO	1545.5	Standard non polar	33892256
6-Methyl-2-methylene-6-octene-1,3,8-triol	C\C(CCC(O)C(=C)CO)=C\CO	1695.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Methyl-2-methylene-6-octene-1,3,8-triol,1TMS,isomer #1	C=C(CO)C(CC/C(C)=C\CO)O[Si](C)(C)C	1624.3	Semi standard non polar	33892256
6-Methyl-2-methylene-6-octene-1,3,8-triol,1TMS,isomer #2	C=C(CO[Si](C)(C)C)C(O)CC/C(C)=C\CO	1643.0	Semi standard non polar	33892256
6-Methyl-2-methylene-6-octene-1,3,8-triol,1TMS,isomer #3	C=C(CO)C(O)CC/C(C)=C\CO[Si](C)(C)C	1712.3	Semi standard non polar	33892256
6-Methyl-2-methylene-6-octene-1,3,8-triol,2TMS,isomer #1	C=C(CO[Si](C)(C)C)C(CC/C(C)=C\CO)O[Si](C)(C)C	1682.2	Semi standard non polar	33892256
6-Methyl-2-methylene-6-octene-1,3,8-triol,2TMS,isomer #2	C=C(CO)C(CC/C(C)=C\CO[Si](C)(C)C)O[Si](C)(C)C	1733.4	Semi standard non polar	33892256
6-Methyl-2-methylene-6-octene-1,3,8-triol,2TMS,isomer #3	C=C(CO[Si](C)(C)C)C(O)CC/C(C)=C\CO[Si](C)(C)C	1763.5	Semi standard non polar	33892256
6-Methyl-2-methylene-6-octene-1,3,8-triol,3TMS,isomer #1	C=C(CO[Si](C)(C)C)C(CC/C(C)=C\CO[Si](C)(C)C)O[Si](C)(C)C	1767.8	Semi standard non polar	33892256
6-Methyl-2-methylene-6-octene-1,3,8-triol,1TBDMS,isomer #1	C=C(CO)C(CC/C(C)=C\CO)O[Si](C)(C)C(C)(C)C	1855.5	Semi standard non polar	33892256
6-Methyl-2-methylene-6-octene-1,3,8-triol,1TBDMS,isomer #2	C=C(CO[Si](C)(C)C(C)(C)C)C(O)CC/C(C)=C\CO	1859.2	Semi standard non polar	33892256
6-Methyl-2-methylene-6-octene-1,3,8-triol,1TBDMS,isomer #3	C=C(CO)C(O)CC/C(C)=C\CO[Si](C)(C)C(C)(C)C	1920.2	Semi standard non polar	33892256
6-Methyl-2-methylene-6-octene-1,3,8-triol,2TBDMS,isomer #1	C=C(CO[Si](C)(C)C(C)(C)C)C(CC/C(C)=C\CO)O[Si](C)(C)C(C)(C)C	2126.9	Semi standard non polar	33892256
6-Methyl-2-methylene-6-octene-1,3,8-triol,2TBDMS,isomer #2	C=C(CO)C(CC/C(C)=C\CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2174.8	Semi standard non polar	33892256
6-Methyl-2-methylene-6-octene-1,3,8-triol,2TBDMS,isomer #3	C=C(CO[Si](C)(C)C(C)(C)C)C(O)CC/C(C)=C\CO[Si](C)(C)C(C)(C)C	2178.5	Semi standard non polar	33892256
6-Methyl-2-methylene-6-octene-1,3,8-triol,3TBDMS,isomer #1	C=C(CO[Si](C)(C)C(C)(C)C)C(CC/C(C)=C\CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2410.7	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 - 6-Methyl-2-methylene-6-octene-1,3,8-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-066r-9400000000-f6413cf659ade41f7fdc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol GC-MS (3 TMS) - 70eV, Positive	splash10-002r-6349000000-67ab4cff2424bdab7f69	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 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 - 6-Methyl-2-methylene-6-octene-1,3,8-triol 10V, Positive-QTOF	splash10-0gb9-0900000000-f6a3034f0cdd9df06703	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 20V, Positive-QTOF	splash10-1009-6900000000-21d8b11c3ffbd09420a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 40V, Positive-QTOF	splash10-0k9i-9200000000-de022257ac63e8eff7aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 10V, Negative-QTOF	splash10-000i-0900000000-93943874724ab1a71e01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 20V, Negative-QTOF	splash10-052r-2900000000-750840426339b4a75e95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 40V, Negative-QTOF	splash10-0a4r-9500000000-c635dc101000bc6d7ff3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 10V, Positive-QTOF	splash10-001a-9700000000-5c265372330db335c70e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 20V, Positive-QTOF	splash10-0532-9100000000-2a2a473625d26d64856a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 40V, Positive-QTOF	splash10-05nf-9000000000-d8fdf48cdc98614f3d05	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 10V, Negative-QTOF	splash10-00kr-0900000000-86ece625090ac31fdfab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 20V, Negative-QTOF	splash10-052r-3900000000-0958847db0e4deb39759	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyl-2-methylene-6-octene-1,3,8-triol 40V, Negative-QTOF	splash10-0a4r-9000000000-40bc814823902c846574	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB018096

KNApSAcK ID

Not Available

Chemspider ID

35014639

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752432

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 6-Methyl-2-methylene-6-octene-1,3,8-triol (HMDB0038692)

MOL for HMDB0038692 (6-Methyl-2-methylene-6-octene-1,3,8-triol)

3D MOL for HMDB0038692 (6-Methyl-2-methylene-6-octene-1,3,8-triol)

3D SDF for HMDB0038692 (6-Methyl-2-methylene-6-octene-1,3,8-triol)

3D-SDF for HMDB0038692 (6-Methyl-2-methylene-6-octene-1,3,8-triol)

PDB for HMDB0038692 (6-Methyl-2-methylene-6-octene-1,3,8-triol)

3D PDB for HMDB0038692 (6-Methyl-2-methylene-6-octene-1,3,8-triol)

SMILES for HMDB0038692 (6-Methyl-2-methylene-6-octene-1,3,8-triol)

INCHI for HMDB0038692 (6-Methyl-2-methylene-6-octene-1,3,8-triol)

Structure for HMDB0038692 (6-Methyl-2-methylene-6-octene-1,3,8-triol)

3D Structure for HMDB0038692 (6-Methyl-2-methylene-6-octene-1,3,8-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra