Hmdb loader

Showing metabocard for (R)-3,7-Dimethyl-1,6-octadien-3-ol (HMDB0036101)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 21:10:05 UTC
Update Date2022-03-07 02:54:47 UTC
HMDB IDHMDB0036101
Secondary Accession Numbers
  • HMDB36101
Metabolite Identification
Common Name(R)-3,7-Dimethyl-1,6-octadien-3-ol
Description(R)-3,7-Dimethyl-1,6-octadien-3-ol, also known as (3S)-linalool, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a significant number of articles have been published on (R)-3,7-Dimethyl-1,6-octadien-3-ol.
Structure
Data?1563862821
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036101 ((R)-3,7-Dimethyl-1,6-octadien-3-ol)


  Mrv1652309042000382D          

 11 10  0  0  1  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  6  0  0  0
 10  8  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
Download

3D MOL for HMDB0036101 ((R)-3,7-Dimethyl-1,6-octadien-3-ol)

HMDB0036101
     RDKit          3D
(R)-3,7-Dimethyl-1,6-octadien-3-ol
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.1352   -0.0216   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -0.7224   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931   -0.2407    0.2883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4934    1.1510   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -0.0876    1.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -1.1833    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -0.8866    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    0.3717    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693    0.4290   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481    1.7173   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -0.8248   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309    0.8456    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0495   -0.3314   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -1.5997   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    1.0248   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346    1.8855    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    1.4833   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -0.8664    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -2.2078    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -1.3047   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -1.7465    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -0.9016    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    1.3239    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608    1.9790    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    1.6011   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    2.5261   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -1.5077   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.6126   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -1.2928    0.3713 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  1
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 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
M  END
Download

3D SDF for HMDB0036101 ((R)-3,7-Dimethyl-1,6-octadien-3-ol)


  Mrv1652309042000382D          

 11 10  0  0  1  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  6  0  0  0
 10  8  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0036101

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC[C@](C)(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1

> <INCHI_KEY>
CDOSHBSSFJOMGT-SNVBAGLBSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.973182137505027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3,7-dimethylocta-1,6-dien-3-ol

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.647492452666667

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.459388377759243

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2856635235681075

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
50.2066

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-linalool

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036101 ((R)-3,7-Dimethyl-1,6-octadien-3-ol)

HMDB0036101
     RDKit          3D
(R)-3,7-Dimethyl-1,6-octadien-3-ol
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.1352   -0.0216   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -0.7224   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931   -0.2407    0.2883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4934    1.1510   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -0.0876    1.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -1.1833    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -0.8866    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    0.3717    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693    0.4290   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481    1.7173   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -0.8248   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309    0.8456    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0495   -0.3314   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -1.5997   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    1.0248   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346    1.8855    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    1.4833   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -0.8664    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -2.2078    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -1.3047   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -1.7465    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -0.9016    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    1.3239    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608    1.9790    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    1.6011   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    2.5261   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -1.5077   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.6126   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -1.2928    0.3713 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  1
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 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
M  END
Download

PDB for HMDB0036101 ((R)-3,7-Dimethyl-1,6-octadien-3-ol)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.390   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    1   10                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    2    3    7                                                  
CONECT   10    4    5    8   11                                             
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0036101 ((R)-3,7-Dimethyl-1,6-octadien-3-ol)

COMPND    HMDB0036101
HETATM    1  C1  UNL     1      -4.135  -0.022  -0.274  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.033  -0.722  -0.446  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.793  -0.241   0.288  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.493   1.151  -0.287  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.087  -0.088   1.625  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.671  -1.183   0.066  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.594  -0.887   0.752  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.275   0.372   0.465  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.469   0.429  -0.151  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.148   1.717  -0.435  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.150  -0.825  -0.569  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.131   0.846   0.362  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.049  -0.331  -0.782  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.006  -1.600  -1.079  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.630   1.025  -0.962  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.335   1.885   0.521  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.402   1.483  -0.862  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.835  -0.866   2.170  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.070  -2.208   0.374  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.513  -1.305  -1.058  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.341  -1.747   0.646  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.419  -0.902   1.879  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.871   1.324   0.759  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.861   1.979   0.399  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.777   1.601  -1.362  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.389   2.526  -0.564  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.421  -1.508  -1.067  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.930  -0.613  -1.307  1.00  0.00           H  
HETATM   29  H18 UNL     1       3.539  -1.293   0.371  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    5    6
CONECT    4   15   16   17
CONECT    5   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9    9   23
CONECT    9   10   11
CONECT   10   24   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0036101 ((R)-3,7-Dimethyl-1,6-octadien-3-ol)

CC(C)=CCC[C@](C)(O)C=C
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INCHI for HMDB0036101 ((R)-3,7-Dimethyl-1,6-octadien-3-ol)

InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(+)-LinaloolChEBI
(3S)-3,7-Dimethyl-1,6-octadien-3-olChEBI
(3S)-LinaloolChEBI
(S)-(+)-LinaloolChEBI
(S)-3,7-Dimethyl-1,6-octadien-3-olChEBI
(S)-LinalolChEBI
(-)-3,7-Dimethyl-1,6-octadien-3-olHMDB
(-)-LinaloolHMDB
(-)-R-LinaloolHMDB
(3R)-3,7-Dimethyl-1,6-octadien-3-olHMDB
(3R)-3,7-Dimethylocta-1,6-dien-3-olHMDB
(3R)-LinaloolHMDB
(R)-(-)-3,7-Dimethyl-1,6-octadien-3-olHMDB
(R)-(-)-LinaloolHMDB
(R)-LinalolHMDB
(R)-LinaloolHMDB
L-LinaloolHMDB
LicareolHMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name(3S)-3,7-dimethylocta-1,6-dien-3-ol
Traditional Name(+)-linalool
CAS Registry Number126-91-0
SMILES
CC(C)=CCC[C@](C)(O)C=C
InChI Identifier
InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1
InChI KeyCDOSHBSSFJOMGT-SNVBAGLBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point187.00 to 199.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility683.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.795 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.48 g/LALOGPS
logP2.68ALOGPS
logP2.65ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)18.46ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.21 m³·mol⁻¹ChemAxon
Polarizability18.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.72931661259
DarkChem[M-H]-133.75631661259
DeepCCS[M+H]+135.07530932474
DeepCCS[M-H]-132.22530932474
DeepCCS[M-2H]-168.84530932474
DeepCCS[M+Na]+144.33630932474
AllCCS[M+H]+137.032859911
AllCCS[M+H-H2O]+132.932859911
AllCCS[M+NH4]+140.832859911
AllCCS[M+Na]+141.932859911
AllCCS[M-H]-136.332859911
AllCCS[M+Na-2H]-138.332859911
AllCCS[M+HCOO]-140.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 4.96 minutes32390414
Predicted by Siyang on May 30, 20229.7986 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.79 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid31.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(R)-3,7-Dimethyl-1,6-octadien-3-olCC(C)=CCC[C@](C)(O)C=C1537.2Standard polar33892256
(R)-3,7-Dimethyl-1,6-octadien-3-olCC(C)=CCC[C@](C)(O)C=C1078.2Standard non polar33892256
(R)-3,7-Dimethyl-1,6-octadien-3-olCC(C)=CCC[C@](C)(O)C=C1098.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(R)-3,7-Dimethyl-1,6-octadien-3-ol,1TMS,isomer #1C=C[C@](C)(CCC=C(C)C)O[Si](C)(C)C1221.7Semi standard non polar33892256
(R)-3,7-Dimethyl-1,6-octadien-3-ol,1TMS,isomer #1C=C[C@](C)(CCC=C(C)C)O[Si](C)(C)C1221.7Semi standard non polar33892256
(R)-3,7-Dimethyl-1,6-octadien-3-ol,1TBDMS,isomer #1C=C[C@](C)(CCC=C(C)C)O[Si](C)(C)C(C)(C)C1445.1Semi standard non polar33892256
(R)-3,7-Dimethyl-1,6-octadien-3-ol,1TBDMS,isomer #1C=C[C@](C)(CCC=C(C)C)O[Si](C)(C)C(C)(C)C1445.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00xr-9100000000-ddd4389422ee0f3334df2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol GC-MS (1 TMS) - 70eV, Positivesplash10-0006-9810000000-fc748fa570a2ba2186852017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol Linear Ion Trap , negative-QTOFsplash10-052r-1900000000-8ca412f7f764aeb650602017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol Linear Ion Trap , positive-QTOFsplash10-000i-4900000000-656054d8175600557e752017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol Linear Ion Trap , positive-QTOFsplash10-053r-0900000000-7fca9e4a66d81b4355692017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol 10V, Positive-QTOFsplash10-052r-1900000000-b8dd7418c39ef6db8f402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol 20V, Positive-QTOFsplash10-05nr-9600000000-9d3208f5b352b9b9781c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol 40V, Positive-QTOFsplash10-0gb9-9100000000-4bc6e60fbc702ce661a52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol 10V, Negative-QTOFsplash10-0udi-0900000000-0405dd8fcdc66cf24c7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol 20V, Negative-QTOFsplash10-0udi-1900000000-db461e62c034d983da232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol 40V, Negative-QTOFsplash10-0lei-9500000000-a32dadbfc03fff9b63f82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol 10V, Negative-QTOFsplash10-0udi-0900000000-221d2be472b40f055cb92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol 20V, Negative-QTOFsplash10-0udi-2900000000-d123b20dd29666c808092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol 40V, Negative-QTOFsplash10-106r-9200000000-92641be024615f4e80782021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol 10V, Positive-QTOFsplash10-001i-9100000000-b50c7739963b598d98b62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol 20V, Positive-QTOFsplash10-001l-9000000000-9aee9265aa23930829f12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3,7-Dimethyl-1,6-octadien-3-ol 40V, Positive-QTOFsplash10-069r-9000000000-478f8a25d9f85574e0ac2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Nonalcoholic fatty liver disease		 details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014941
KNApSAcK IDC00010301
Chemspider ID60523
KEGG Compound IDC11389
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67179
PDB IDNot Available
ChEBI ID98
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1377001
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Chanotiya CS, Yadav A: Enantiomeric composition of (3R)-(-)- and (3S)-(+)-linalool in various essential oils of Indian origin by enantioselective capillary gas chromatography-flame ionization and mass spectrometry detection methods. Nat Prod Commun. 2009 Apr;4(4):563-6. [PubMed:19476006 ]
  2. Bormann S, Etschmann MM, Mirata MA, Schrader J: Integrated bioprocess for the stereospecific production of linalool oxides from linalool with Corynespora cassiicola DSM 62475. J Ind Microbiol Biotechnol. 2012 Dec;39(12):1761-9. doi: 10.1007/s10295-012-1181-2. Epub 2012 Aug 18. [PubMed:22903341 ]
  3. Luddeke F, Harder J: Enantiospecific (S)-(+)-linalool formation from beta-myrcene by linalool dehydratase-isomerase. Z Naturforsch C. 2011 Jul-Aug;66(7-8):409-12. [PubMed:21950166 ]
  4. Silk PJ, Lemay MA, LeClair G, Sweeney J, MaGee D: Behavioral and electrophysiological responses of Tetropium fuscum (Coleoptera: Cerambycidae) to pheromone and spruce volatiles. Environ Entomol. 2010 Dec;39(6):1997-2005. doi: 10.1603/EN10156. [PubMed:22182567 ]
  5. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  6. 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 ]
  7. 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 ]
  8. 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 ]
  9. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  10. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.