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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:28:02 UTC

Update Date

2022-03-07 02:55:39 UTC

HMDB ID

HMDB0038186

Secondary Accession Numbers

HMDB38186

Metabolite Identification

Common Name

2,6-Dimethyl-7-octene-2,3,6-triol

Description

2,6-Dimethyl-7-octene-2,3,6-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. Thus, 2,6-dimethyl-7-octene-2,3,6-triol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 2,6-Dimethyl-7-octene-2,3,6-triol.

Structure

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

HMDB0038186
     RDKit          3D
2,6-Dimethyl-7-octene-2,3,6-triol
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.1753    0.3765    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6102    0.4189   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -0.2864   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -1.5756    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -0.5456   -1.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    0.5950   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -0.1109   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    0.8269   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171    1.1564    1.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    0.2028   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -1.0009    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651    1.2592   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -0.1314   -1.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033    0.9004    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -0.1674    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    0.9822   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -1.3967    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -2.0215    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -2.2679   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -1.5120   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    1.5222   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    0.8806    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352   -0.4811   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077   -0.9943    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    1.7641   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528    0.3051    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020   -1.3525    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.7050    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702   -1.8264    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322    1.0794   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    2.2432   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    1.2533    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608    0.6092   -2.3360 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  1  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
M  END

3,7-dimethyloct-1-en-3,6,7-triol
  Mrv1572001071617062D          
  Mrv0541 01231310582D          
 13 12  0  0  0  0            999 V2000
   -2.3277    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869   -0.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    0.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    2.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038186

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C(O)CCC(C)(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3

> <INCHI_KEY>
CNYFGLAROLNGDG-UHFFFAOYSA-N

> <FORMULA>
C10H20O3

> <MOLECULAR_WEIGHT>
188.267

> <EXACT_MASS>
188.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.371009954825656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethyloct-7-ene-2,3,6-triol

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.5070536420000009

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.670135913105813

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.789625367565751

> <JCHEM_PKA_STRONGEST_BASIC>
-2.928368277329806

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
52.554199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyloct-7-ene-2,3,6-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038186
     RDKit          3D
2,6-Dimethyl-7-octene-2,3,6-triol
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.1753    0.3765    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6102    0.4189   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -0.2864   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -1.5756    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -0.5456   -1.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    0.5950   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -0.1109   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    0.8269   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171    1.1564    1.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    0.2028   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -1.0009    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651    1.2592   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -0.1314   -1.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033    0.9004    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -0.1674    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    0.9822   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -1.3967    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -2.0215    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -2.2679   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -1.5120   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    1.5222   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    0.8806    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352   -0.4811   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077   -0.9943    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    1.7641   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528    0.3051    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020   -1.3525    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.7050    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702   -1.8264    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322    1.0794   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    2.2432   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    1.2533    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608    0.6092   -2.3360 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  1  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 3,7-dimethyloct-1-en-3,6,7-triol                  
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      -4.345   3.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.345   2.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.011   1.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.011  -0.220   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.345  -0.990   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.678  -0.990   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.011   4.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.678   3.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.678   2.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.011   5.940   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.469  -0.041   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.524   1.031   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.678   5.170   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    6   11                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8   10   13                                             
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7                                                            
CONECT   11    4                                                            
CONECT   12    3                                                            
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0038186
HETATM    1  C1  UNL     1       4.175   0.376   0.914  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.610   0.419  -0.284  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.327  -0.286  -0.582  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.324  -1.576   0.184  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.278  -0.546  -1.950  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.147   0.595  -0.236  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.145  -0.111  -0.535  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.273   0.827  -0.166  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.217   1.156   1.183  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.631   0.203  -0.416  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.859  -1.001   0.467  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.665   1.259  -0.045  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.705  -0.131  -1.753  1.00  0.00           O  
HETATM   14  H1  UNL     1       5.103   0.900   1.088  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.741  -0.167   1.736  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.097   0.982  -1.064  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.177  -1.397   1.266  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.350  -2.022   0.082  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.597  -2.268  -0.258  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.412  -1.512  -2.134  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.225   1.522  -0.828  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.141   0.881   0.831  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.235  -0.481  -1.557  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.208  -0.994   0.144  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.245   1.764  -0.753  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.053   0.305   1.687  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.902  -1.353   0.245  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.860  -0.705   1.523  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.170  -1.826   0.221  1.00  0.00           H  
HETATM   30  H17 UNL     1      -4.632   1.079  -0.521  1.00  0.00           H  
HETATM   31  H18 UNL     1      -3.230   2.243  -0.320  1.00  0.00           H  
HETATM   32  H19 UNL     1      -3.715   1.253   1.078  1.00  0.00           H  
HETATM   33  H20 UNL     1      -2.961   0.609  -2.336  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4    5    6
CONECT    4   17   18   19
CONECT    5   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   10   25
CONECT    9   26
CONECT   10   11   12   13
CONECT   11   27   28   29
CONECT   12   30   31   32
CONECT   13   33
END

HMDB0038186
     RDKit          3D
2,6-Dimethyl-7-octene-2,3,6-triol
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.1753    0.3765    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6102    0.4189   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -0.2864   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -1.5756    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -0.5456   -1.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    0.5950   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -0.1109   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    0.8269   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171    1.1564    1.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    0.2028   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -1.0009    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651    1.2592   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -0.1314   -1.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033    0.9004    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -0.1674    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    0.9822   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -1.3967    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -2.0215    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -2.2679   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -1.5120   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    1.5222   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    0.8806    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352   -0.4811   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077   -0.9943    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    1.7641   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528    0.3051    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020   -1.3525    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.7050    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702   -1.8264    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322    1.0794   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    2.2432   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    1.2533    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608    0.6092   -2.3360 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  1  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₂₀O₃

Average Molecular Weight

188.267

Monoisotopic Molecular Weight

188.141244504

IUPAC Name

2,6-dimethyloct-7-ene-2,3,6-triol

Traditional Name

2,6-dimethyloct-7-ene-2,3,6-triol

CAS Registry Number

73815-21-1

SMILES

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

InChI Identifier

InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3

InChI Key

CNYFGLAROLNGDG-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
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Grape (FooDB: FOOD00369)

Tropical fruit

Papaya (FooDB: FOOD00041)

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	9759 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	29.6 g/L	ALOGPS
logP	0.51	ALOGPS
logP	0.51	ChemAxon
logS	-0.8	ALOGPS
pKa (Strongest Acidic)	13.79	ChemAxon
pKa (Strongest Basic)	-2.9	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	5	ChemAxon
Refractivity	52.55 m³·mol⁻¹	ChemAxon
Polarizability	21.37 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]+	143.914	31661259
DarkChem	[M-H]-	141.183	31661259
DeepCCS	[M+H]+	142.914	30932474
DeepCCS	[M-H]-	140.199	30932474
DeepCCS	[M-2H]-	176.066	30932474
DeepCCS	[M+Na]+	151.604	30932474
AllCCS	[M+H]+	146.7	32859911
AllCCS	[M+H-H2O]+	142.9	32859911
AllCCS	[M+NH4]+	150.2	32859911
AllCCS	[M+Na]+	151.2	32859911
AllCCS	[M-H]-	145.5	32859911
AllCCS	[M+Na-2H]-	147.1	32859911
AllCCS	[M+HCOO]-	149.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6-Dimethyl-7-octene-2,3,6-triol	CC(C)(O)C(O)CCC(C)(O)C=C	2437.1	Standard polar	33892256
2,6-Dimethyl-7-octene-2,3,6-triol	CC(C)(O)C(O)CCC(C)(O)C=C	1340.2	Standard non polar	33892256
2,6-Dimethyl-7-octene-2,3,6-triol	CC(C)(O)C(O)CCC(C)(O)C=C	1407.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,6-Dimethyl-7-octene-2,3,6-triol,1TMS,isomer #1	C=CC(C)(O)CCC(O)C(C)(C)O[Si](C)(C)C	1483.3	Semi standard non polar	33892256
2,6-Dimethyl-7-octene-2,3,6-triol,1TMS,isomer #2	C=CC(C)(O)CCC(O[Si](C)(C)C)C(C)(C)O	1470.1	Semi standard non polar	33892256
2,6-Dimethyl-7-octene-2,3,6-triol,1TMS,isomer #3	C=CC(C)(CCC(O)C(C)(C)O)O[Si](C)(C)C	1542.0	Semi standard non polar	33892256
2,6-Dimethyl-7-octene-2,3,6-triol,2TMS,isomer #1	C=CC(C)(CCC(O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	1554.2	Semi standard non polar	33892256
2,6-Dimethyl-7-octene-2,3,6-triol,2TMS,isomer #2	C=CC(C)(O)CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	1534.3	Semi standard non polar	33892256
2,6-Dimethyl-7-octene-2,3,6-triol,2TMS,isomer #3	C=CC(C)(CCC(O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C	1538.6	Semi standard non polar	33892256
2,6-Dimethyl-7-octene-2,3,6-triol,3TMS,isomer #1	C=CC(C)(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	1619.5	Semi standard non polar	33892256
2,6-Dimethyl-7-octene-2,3,6-triol,1TBDMS,isomer #1	C=CC(C)(O)CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C	1728.7	Semi standard non polar	33892256
2,6-Dimethyl-7-octene-2,3,6-triol,1TBDMS,isomer #2	C=CC(C)(O)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O	1699.4	Semi standard non polar	33892256
2,6-Dimethyl-7-octene-2,3,6-triol,1TBDMS,isomer #3	C=CC(C)(CCC(O)C(C)(C)O)O[Si](C)(C)C(C)(C)C	1803.7	Semi standard non polar	33892256
2,6-Dimethyl-7-octene-2,3,6-triol,2TBDMS,isomer #1	C=CC(C)(CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2034.0	Semi standard non polar	33892256
2,6-Dimethyl-7-octene-2,3,6-triol,2TBDMS,isomer #2	C=CC(C)(O)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C	1997.8	Semi standard non polar	33892256
2,6-Dimethyl-7-octene-2,3,6-triol,2TBDMS,isomer #3	C=CC(C)(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)O[Si](C)(C)C(C)(C)C	2005.6	Semi standard non polar	33892256
2,6-Dimethyl-7-octene-2,3,6-triol,3TBDMS,isomer #1	C=CC(C)(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2291.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Dimethyl-7-octene-2,3,6-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9200000000-d5d9b226103b5cc2a462	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Dimethyl-7-octene-2,3,6-triol GC-MS (3 TMS) - 70eV, Positive	splash10-001u-9748000000-5175e12859cbe7e1bc0d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Dimethyl-7-octene-2,3,6-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 - 2,6-Dimethyl-7-octene-2,3,6-triol 10V, Positive-QTOF	splash10-0fki-1900000000-d51316199cfb5dabc1fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,3,6-triol 20V, Positive-QTOF	splash10-0ukj-7900000000-5e7f7ffe753e75449fd0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,3,6-triol 40V, Positive-QTOF	splash10-0f8i-9200000000-01a2fecd1bac0c4856ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,3,6-triol 10V, Negative-QTOF	splash10-000i-0900000000-ccb6b048a37faa97f38d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,3,6-triol 20V, Negative-QTOF	splash10-00n0-2900000000-c6af187988ba109d11ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,3,6-triol 40V, Negative-QTOF	splash10-0079-9300000000-34ab53f01ff93516fa15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,3,6-triol 10V, Positive-QTOF	splash10-0lkj-6900000000-186201ca4f2304b1b1db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,3,6-triol 20V, Positive-QTOF	splash10-0a4i-9200000000-0dc0e425b0be8df97f68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,3,6-triol 40V, Positive-QTOF	splash10-0aou-9000000000-b05ee0016341efe5058e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,3,6-triol 10V, Negative-QTOF	splash10-000i-0900000000-428c23dcc85f3a530c64	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,3,6-triol 20V, Negative-QTOF	splash10-05dj-9600000000-869973fd9f264a83a8d3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octene-2,3,6-triol 40V, Negative-QTOF	splash10-0a4i-9200000000-afaed55eaeb15564db97	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB017425

KNApSAcK ID

C00010310

Chemspider ID

10260607

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15241411

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1125651

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 2,6-Dimethyl-7-octene-2,3,6-triol (HMDB0038186)

MOL for HMDB0038186 (2,6-Dimethyl-7-octene-2,3,6-triol)

3D MOL for HMDB0038186 (2,6-Dimethyl-7-octene-2,3,6-triol)

3D SDF for HMDB0038186 (2,6-Dimethyl-7-octene-2,3,6-triol)

3D-SDF for HMDB0038186 (2,6-Dimethyl-7-octene-2,3,6-triol)

PDB for HMDB0038186 (2,6-Dimethyl-7-octene-2,3,6-triol)

3D PDB for HMDB0038186 (2,6-Dimethyl-7-octene-2,3,6-triol)

SMILES for HMDB0038186 (2,6-Dimethyl-7-octene-2,3,6-triol)

INCHI for HMDB0038186 (2,6-Dimethyl-7-octene-2,3,6-triol)

Structure for HMDB0038186 (2,6-Dimethyl-7-octene-2,3,6-triol)

3D Structure for HMDB0038186 (2,6-Dimethyl-7-octene-2,3,6-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra