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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:16:19 UTC

Update Date

2021-09-23 23:16:19 UTC

HMDB ID

HMDB0303094

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

2,6-dimethylocta-3,7-diene-1,6-diol, also known as (6e)-8-hydroxylinalool, is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle. Thus, 2,6-dimethylocta-3,7-diene-1,6-diol is considered to be a fatty alcohol lipid molecule. 2,6-dimethylocta-3,7-diene-1,6-diol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 2,6-dimethylocta-3,7-diene-1,6-diol can be found in ginger, which makes 2,6-dimethylocta-3,7-diene-1,6-diol a potential biomarker for the consumption of this food product.

Structure

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

HMDB0303094
     RDKit          3D
2,6-Dimethylocta-3,7-diene-1,6-diol
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.1205   -0.0094   -1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -0.4729   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    0.1999    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -0.7351    1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    1.2890    1.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    0.7533    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -0.2918   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    0.3355   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.0507   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -1.0926    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    0.5391   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    1.1162    0.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.8863   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -0.5185   -2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -1.3754   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -0.3879    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -0.7047    2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -1.7540    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584    1.6634    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    1.2289    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    1.5516   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067   -0.7436   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163   -1.1148    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526    1.0969   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057   -1.2512    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455   -0.8264    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -2.0889    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506   -0.3026   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.3266   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    1.7338    0.7244 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  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
M  END

Linalool (trans-8-hydroxy-)
  Mrv1572001071617082D          
  Mrv0541 01101311072D          
 14 13  0  0  0  0            999 V2000
    1.5268    1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    2.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    2.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979    1.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   -1.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979    2.6698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -2.1401    0.0000 H   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
  4  3  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303094

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]OC\C(C)=C\CCC(C)(O[H])C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+

> <INCHI_KEY>
NSMIMJYEKVSYMT-RMKNXTFCSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.246831190528354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2,6-dimethylocta-2,7-diene-1,6-diol

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.3667212959999993

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.45938795806991

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.644023096128976

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2856637071402215

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
51.9813

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-8-hydroxylinalool

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303094
     RDKit          3D
2,6-Dimethylocta-3,7-diene-1,6-diol
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.1205   -0.0094   -1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -0.4729   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    0.1999    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -0.7351    1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    1.2890    1.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    0.7533    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -0.2918   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    0.3355   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.0507   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -1.0926    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    0.5391   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    1.1162    0.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.8863   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -0.5185   -2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -1.3754   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -0.3879    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -0.7047    2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -1.7540    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584    1.6634    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    1.2289    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    1.5516   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067   -0.7436   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163   -1.1148    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526    1.0969   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057   -1.2512    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455   -0.8264    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -2.0889    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506   -0.3026   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.3266   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    1.7338    0.7244 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  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 10 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: Linalool (trans-8-hydroxy-)                       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0       2.850   1.904   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.516   2.674   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.286   4.007   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.826   4.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.746   1.340   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.794   1.340   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.564   0.006   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.104   0.006   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.874   1.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.874  -1.328   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.183   3.444   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.104  -2.661   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       0.183   4.984   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      -3.874  -3.995   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    5   11                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   12                                                       
CONECT   11    2   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0303094
HETATM    1  C1  UNL     1      -3.121  -0.009  -1.710  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.034  -0.473  -0.487  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.234   0.200   0.535  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.966  -0.735   1.699  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.953   1.289   1.082  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.936   0.753   0.046  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.014  -0.292  -0.527  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.248   0.335  -0.988  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.390  -0.051  -0.449  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.370  -1.093   0.595  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.709   0.539  -0.865  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.261   1.116   0.281  1.00  0.00           O  
HETATM   13  H1  UNL     1      -2.598   0.886  -1.990  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.713  -0.518  -2.445  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.567  -1.375  -0.222  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.078  -0.388   2.273  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.862  -0.705   2.351  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.807  -1.754   1.274  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.358   1.663   1.780  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.423   1.229   0.910  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.060   1.552  -0.711  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.507  -0.744  -1.433  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.216  -1.115   0.139  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.253   1.097  -1.752  1.00  0.00           H  
HETATM   25  H13 UNL     1       3.406  -1.251   1.017  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.746  -0.826   1.472  1.00  0.00           H  
HETATM   27  H15 UNL     1       2.077  -2.089   0.186  1.00  0.00           H  
HETATM   28  H16 UNL     1       4.351  -0.303  -1.175  1.00  0.00           H  
HETATM   29  H17 UNL     1       3.586   1.327  -1.612  1.00  0.00           H  
HETATM   30  H18 UNL     1       3.622   1.734   0.724  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    5    6
CONECT    4   16   17   18
CONECT    5   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9    9   24
CONECT    9   10   11
CONECT   10   25   26   27
CONECT   11   12   28   29
CONECT   12   30
END

HMDB0303094
     RDKit          3D
2,6-Dimethylocta-3,7-diene-1,6-diol
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.1205   -0.0094   -1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -0.4729   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    0.1999    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -0.7351    1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    1.2890    1.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    0.7533    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -0.2918   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    0.3355   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.0507   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -1.0926    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    0.5391   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    1.1162    0.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.8863   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -0.5185   -2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -1.3754   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -0.3879    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -0.7047    2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -1.7540    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584    1.6634    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    1.2289    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    1.5516   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067   -0.7436   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163   -1.1148    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526    1.0969   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057   -1.2512    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455   -0.8264    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -2.0889    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506   -0.3026   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.3266   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    1.7338    0.7244 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  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6E)-8-Hydroxylinalool	ChEBI
(e)-3,7-Dimethylocta-1,6-diene-3,8-diol	ChEBI

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.252

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

(2E)-2,6-dimethylocta-2,7-diene-1,6-diol

Traditional Name

(6E)-8-hydroxylinalool

CAS Registry Number

Not Available

SMILES

[H]OC\C(C)=C\CCC(C)(O[H])C=C

InChI Identifier

InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+

InChI Key

NSMIMJYEKVSYMT-RMKNXTFCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Fatty alcohol
Fatty acyl
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

octadienediol (CHEBI:15662 )
Fatty alcohols (LMFA05000099 )

Ontology

Not Available

Exogenous (FooDB: )

Food

Fruit

Berry

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.35	ALOGPS
logP	1.37	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	51.98 m³·mol⁻¹	ChemAxon
Polarizability	20.25 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]+	141.894	32859911
AllCCS	[M+H-H2O]+	137.95	32859911
AllCCS	[M+Na]+	146.625	32859911
AllCCS	[M+NH4]+	145.567	32859911
AllCCS	[M-H]-	141.231	32859911
AllCCS	[M+Na-2H]-	142.986	32859911
AllCCS	[M+HCOO]-	144.992	32859911
DeepCCS	[M+H]+	143.606	30932474
DeepCCS	[M-H]-	141.21	30932474
DeepCCS	[M-2H]-	175.936	30932474
DeepCCS	[M+Na]+	150.576	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.2549 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.47 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1472.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	231.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	113.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	289.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	316.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	265.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	702.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	147.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	572.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	196.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	227.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	408.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	297.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	43.0 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280678

PDB ID

Not Available

ChEBI ID

15662

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 2,6-Dimethylocta-3,7-diene-1,6-diol (HMDB0303094)

MOL for HMDB0303094 (2,6-Dimethylocta-3,7-diene-1,6-diol)

3D MOL for HMDB0303094 (2,6-Dimethylocta-3,7-diene-1,6-diol)

3D SDF for HMDB0303094 (2,6-Dimethylocta-3,7-diene-1,6-diol)

3D-SDF for HMDB0303094 (2,6-Dimethylocta-3,7-diene-1,6-diol)

PDB for HMDB0303094 (2,6-Dimethylocta-3,7-diene-1,6-diol)

3D PDB for HMDB0303094 (2,6-Dimethylocta-3,7-diene-1,6-diol)

SMILES for HMDB0303094 (2,6-Dimethylocta-3,7-diene-1,6-diol)

INCHI for HMDB0303094 (2,6-Dimethylocta-3,7-diene-1,6-diol)

Structure for HMDB0303094 (2,6-Dimethylocta-3,7-diene-1,6-diol)

3D Structure for HMDB0303094 (2,6-Dimethylocta-3,7-diene-1,6-diol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices