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Showing metabocard for Linalyl oxide (HMDB0035907)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 20:57:17 UTC
Update Date2022-03-07 02:54:41 UTC
HMDB IDHMDB0035907
Secondary Accession Numbers
  • HMDB35907
Metabolite Identification
Common NameLinalyl oxide
DescriptionLinalyl oxide belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Linalyl oxide is an alcohol, camphor, and fenchyl tasting compound. Linalyl oxide is found, on average, in the highest concentration within corianders (Coriandrum sativum). Linalyl oxide has also been detected, but not quantified in, several different foods, such as roselles (Hibiscus sabdariffa), black tea, figs (Ficus carica), gingers (Zingiber officinale), and teas (Camellia sinensis). This could make linalyl oxide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Linalyl oxide.
Structure
Data?1563862791
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035907 (Linalyl oxide)


  Mrv0541 02241219362D          

 12 12  0  0  0  0            999 V2000
    0.4125    0.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    1.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492    0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526   -0.1981    0.0000 C   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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0035907 (Linalyl oxide)

HMDB0035907
     RDKit          3D
Linalyl oxide
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.1421    0.6914    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    0.8910    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -0.2305   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214   -1.4705   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    0.0497   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    0.8595   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    0.5207    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -0.0153    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -1.3246   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044    0.9996    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -0.3025    1.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -0.3800    0.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -0.2555    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    1.4854    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    1.8541   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -2.2015   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.9183    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -1.1856   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972   -0.9020   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    0.6035   -2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705    0.5660   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    1.9442   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971    1.4361    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516   -1.2578   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222   -2.0697    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325   -1.6427    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    1.3114    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    1.9218   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    0.5908   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406   -0.5689    2.0246 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12  3  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
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
M  END
Download

3D SDF for HMDB0035907 (Linalyl oxide)


  Mrv0541 02241219362D          

 12 12  0  0  0  0            999 V2000
    0.4125    0.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    1.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492    0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526   -0.1981    0.0000 C   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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035907

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C1CCC(C)(O1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3

> <INCHI_KEY>
BRHDDEIRQPDPMG-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.518953024605175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.6687572143333338

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.32453426188476

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0942487138516057

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
49.0441

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linalool oxide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035907 (Linalyl oxide)

HMDB0035907
     RDKit          3D
Linalyl oxide
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.1421    0.6914    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    0.8910    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -0.2305   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214   -1.4705   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    0.0497   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    0.8595   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    0.5207    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -0.0153    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -1.3246   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044    0.9996    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -0.3025    1.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -0.3800    0.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -0.2555    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    1.4854    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    1.8541   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -2.2015   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.9183    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -1.1856   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972   -0.9020   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    0.6035   -2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705    0.5660   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    1.9442   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971    1.4361    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516   -1.2578   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222   -2.0697    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325   -1.6427    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    1.3114    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    1.9218   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    0.5908   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406   -0.5689    2.0246 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12  3  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
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
M  END
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PDB for HMDB0035907 (Linalyl oxide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.770   1.090   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.476   0.185   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -1.280   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -1.280   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.016   0.185   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.481   0.661   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.801   2.167   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.625  -0.370   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.945   1.136   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.941   0.661   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.717   1.706   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.085  -0.370   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3   10   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    2   12                                                       
CONECT   11    2                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0035907 (Linalyl oxide)

COMPND    HMDB0035907
HETATM    1  C1  UNL     1       3.142   0.691   1.375  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.408   0.891   0.289  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.562  -0.230  -0.190  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.421  -1.470  -0.205  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.919   0.050  -1.511  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.297   0.859  -1.129  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.476   0.521   0.315  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.871  -0.015   0.524  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.090  -1.325  -0.198  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.904   1.000   0.168  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.993  -0.303   1.900  1.00  0.00           O  
HETATM   12  O2  UNL     1       0.489  -0.380   0.682  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.134  -0.255   1.906  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.774   1.485   1.759  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.451   1.854  -0.204  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.079  -2.201  -0.964  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.445  -1.918   0.829  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.475  -1.186  -0.420  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.597  -0.902  -1.969  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.586   0.604  -2.205  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.170   0.566  -1.758  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.127   1.944  -1.224  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.397   1.436   0.961  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.952  -1.258  -1.284  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.422  -2.070   0.276  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.133  -1.643   0.026  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.523   1.311   1.057  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.522   1.922  -0.273  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.667   0.591  -0.558  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.941  -0.569   2.025  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    5   12
CONECT    4   16   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   12   23
CONECT    8    9   10   11
CONECT    9   24   25   26
CONECT   10   27   28   29
CONECT   11   30
END
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SMILES for HMDB0035907 (Linalyl oxide)

CC(C)(O)C1CCC(C)(O1)C=C
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INCHI for HMDB0035907 (Linalyl oxide)

InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,6-Dimethyl-3,6-oxido-7-octen-2-olHMDB
2-(5-Methyl-5-vinyltetrahydro-2-furanyl)-2-propanolHMDB
2-(tetrahydro-5-Methyl-5-vinyl-2-furyl)propan-2-olHMDB
2-Methyl-2-vinyl-5-(1-hydroxy-1-methylethyl)tetrahydrofuranHMDB
2-Methyl-2-vinyl-5-(2-hydroxy-2-propyl)tetrahydrofuranHMDB
5-(1-Hydroxy-1-methylethyl)-2-methyl-2-vinyltetrahydrofuranHMDB
5-ethenyltetrahydro-a,a,5-Trimethyl-2-furanmethanol, 9ciHMDB
5-ethenyltetrahydro-alpha,alpha,5-Trimethyl-2-furanmethanolHMDB
alpha,alpha,5-Trimethyl-5-vinyltetrahydrofurfuryl alcoholHMDB
FEMA 3746HMDB
Furan linalool oxideHMDB
Linalool 3,6-oxideHMDB
Linalool oxideHMDB
tetrahydro-2-Methyl-5-(1-hydroxy-1-methylethyl)-2-vinylfuranHMDB
tetrahydro-alpha,alpha,5-Trimethyl-5-vinylfuran-2-methanolHMDB
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol
Traditional Namelinalool oxide
CAS Registry Number60047-17-8
SMILES
CC(C)(O)C1CCC(C)(O1)C=C
InChI Identifier
InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3
InChI KeyBRHDDEIRQPDPMG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydrofurans
Sub ClassNot Available
Direct ParentTetrahydrofurans
Alternative Parents
Substituents
  • Tetrahydrofuran
  • Tertiary alcohol
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point128.30 °C. @ 0.00 mm HgThe Good Scents Company Information System
Boiling Point193.00 to 194.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1669 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.43Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.5 g/LALOGPS
logP1.51ALOGPS
logP1.67ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)14.32ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.04 m³·mol⁻¹ChemAxon
Polarizability19.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.76731661259
DarkChem[M-H]-134.69931661259
DeepCCS[M+H]+141.04930932474
DeepCCS[M-H]-137.29930932474
DeepCCS[M-2H]-174.84130932474
DeepCCS[M+Na]+150.37930932474
AllCCS[M+H]+138.132859911
AllCCS[M+H-H2O]+133.932859911
AllCCS[M+NH4]+142.132859911
AllCCS[M+Na]+143.332859911
AllCCS[M-H]-141.732859911
AllCCS[M+Na-2H]-143.132859911
AllCCS[M+HCOO]-144.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Linalyl oxideCC(C)(O)C1CCC(C)(O1)C=C1478.8Standard polar33892256
Linalyl oxideCC(C)(O)C1CCC(C)(O1)C=C1080.0Standard non polar33892256
Linalyl oxideCC(C)(O)C1CCC(C)(O1)C=C1077.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Linalyl oxide,1TMS,isomer #1C=CC1(C)CCC(C(C)(C)O[Si](C)(C)C)O11215.5Semi standard non polar33892256
Linalyl oxide,1TBDMS,isomer #1C=CC1(C)CCC(C(C)(C)O[Si](C)(C)C(C)(C)C)O11440.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Linalyl oxide EI-B (Non-derivatized)splash10-052f-9100000000-721d5756936e1fe18c952017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Linalyl oxide EI-B (Non-derivatized)splash10-052f-9100000000-721d5756936e1fe18c952018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Linalyl oxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0apl-9100000000-8df0b159a570f0b65bd12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Linalyl oxide GC-MS (1 TMS) - 70eV, Positivesplash10-003r-9720000000-d7880141bef77c136d152017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Linalyl oxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl oxide 10V, Positive-QTOFsplash10-00di-1900000000-fd06f861f85ceeb7374a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl oxide 20V, Positive-QTOFsplash10-0fl9-7900000000-6e140039d1c0b3a27f092015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl oxide 40V, Positive-QTOFsplash10-0pbi-9100000000-374ae141a9cf1649d95d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl oxide 10V, Negative-QTOFsplash10-014i-0900000000-b79259e5d9b5eade77562015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl oxide 20V, Negative-QTOFsplash10-0gb9-1900000000-7c8bf5a1a274d134abd62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl oxide 40V, Negative-QTOFsplash10-0fsr-9400000000-9c5bb820e778e45b7d362015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl oxide 10V, Negative-QTOFsplash10-014i-0900000000-efbd93a1a83feefc94df2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl oxide 20V, Negative-QTOFsplash10-0aor-3900000000-6b8e798821e4115bf1d02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl oxide 40V, Negative-QTOFsplash10-0a4i-9100000000-ace0a44f890d3bb407342021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl oxide 10V, Positive-QTOFsplash10-00di-8900000000-a536912550058a32831e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl oxide 20V, Positive-QTOFsplash10-0f7p-9100000000-b3759eefd18d5faed1022021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl oxide 40V, Positive-QTOFsplash10-0kc6-9000000000-369ce7815f6cf7814da32021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014692
KNApSAcK IDC00010335
Chemspider ID20938
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22310
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1030501
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .