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Showing metabocard for Linaloyl oxide (HMDB0037133)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:22:45 UTC
Update Date2023-02-21 17:25:36 UTC
HMDB IDHMDB0037133
Secondary Accession Numbers
  • HMDB37133
Metabolite Identification
Common NameLinaloyl oxide
DescriptionLinaloyl oxide belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Linaloyl oxide is found, on average, in the highest concentration within limes (Citrus aurantiifolia). Linaloyl oxide has also been detected, but not quantified in, several different foods, such as red tea, herbal tea, green tea, teas (Camellia sinensis), and alcoholic beverages. This could make linaloyl oxide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Linaloyl oxide.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037133 (Linaloyl oxide)

  Mrv0541 02241216322D          

 11 11  0  0  0  0            999 V2000
   -1.0044    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   -0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -0.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    0.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -0.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043   -0.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
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3D MOL for HMDB0037133 (Linaloyl oxide)

HMDB0037133
     RDKit          3D
Linaloyl oxide
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.4726    0.3967    1.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945   -0.3349    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    0.0065   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    1.2524   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -1.1128   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178   -1.4963   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248   -0.3067   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900    0.1713    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    1.5660    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -0.7443    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    0.1694    0.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    1.2155    2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072    0.2144    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -1.1231    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    0.8976   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    1.9326   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    1.7794   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -2.0430   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918   -0.8481   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -2.3580   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -1.8104   -2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882    0.4491   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -0.7003   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    1.6684   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    1.6341    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894    2.3641    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -0.3841    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -1.7836    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290   -0.6716    2.1847 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
 11  3  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
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 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
M  END
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3D SDF for HMDB0037133 (Linaloyl oxide)

  Mrv0541 02241216322D          

 11 11  0  0  0  0            999 V2000
   -1.0044    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   -0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -0.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    0.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -0.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043   -0.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037133

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCCC(C)(O1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-5-10(4)8-6-7-9(2,3)11-10/h5H,1,6-8H2,2-4H3

> <INCHI_KEY>
NETOHYFTCONTDT-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.58575845941921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethenyl-2,6,6-trimethyloxane

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.743660821333333

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.231371308798424

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
47.682599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethenyl-2,6,6-trimethyloxane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037133 (Linaloyl oxide)

HMDB0037133
     RDKit          3D
Linaloyl oxide
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.4726    0.3967    1.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945   -0.3349    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    0.0065   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    1.2524   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -1.1128   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178   -1.4963   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248   -0.3067   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900    0.1713    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    1.5660    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -0.7443    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    0.1694    0.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    1.2155    2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072    0.2144    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -1.1231    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    0.8976   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    1.9326   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    1.7794   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -2.0430   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918   -0.8481   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -2.3580   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -1.8104   -2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882    0.4491   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -0.7003   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    1.6684   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    1.6341    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894    2.3641    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -0.3841    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -1.7836    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290   -0.6716    2.1847 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
 11  3  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
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 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
M  END
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PDB for HMDB0037133 (Linaloyl 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  C   UNK     0      -1.875   0.933   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.875  -0.607   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.545  -1.377   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.787  -0.607   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.787   0.933   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.545   1.698   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.415  -0.607   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.966  -1.698   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.327  -0.607   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.875  -1.698   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.415   0.484   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7    8                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    9   10                                             
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    2                                                            
CONECT    8    2                                                            
CONECT    9    4   11                                                       
CONECT   10    4                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0037133 (Linaloyl oxide)

COMPND    HMDB0037133
HETATM    1  C1  UNL     1       2.473   0.397   1.916  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.295  -0.335   0.833  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.110   0.007  -0.033  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.521   1.252  -0.789  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.988  -1.113  -1.031  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.418  -1.496  -1.347  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.325  -0.307  -1.141  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.190   0.171   0.262  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.797   1.566   0.452  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.075  -0.744   1.123  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.049   0.169   0.789  1.00  0.00           O  
HETATM   12  H1  UNL     1       1.817   1.215   2.203  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.307   0.214   2.598  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.980  -1.123   0.616  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.201   0.898  -1.618  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.117   1.933  -0.177  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.699   1.779  -1.261  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.525  -2.043  -0.682  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.492  -0.848  -1.990  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.770  -2.358  -0.739  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.544  -1.810  -2.411  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.188   0.449  -1.916  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.376  -0.700  -1.277  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.764   1.668  -0.053  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.999   1.634   1.562  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.089   2.364   0.229  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.134  -0.384   0.973  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.075  -1.784   0.724  1.00  0.00           H  
HETATM   29  H18 UNL     1      -1.829  -0.672   2.185  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    5   11
CONECT    4   15   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   10   11
CONECT    9   24   25   26
CONECT   10   27   28   29
END
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SMILES for HMDB0037133 (Linaloyl oxide)

CC1(C)CCCC(C)(O1)C=C
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INCHI for HMDB0037133 (Linaloyl oxide)

InChI=1S/C10H18O/c1-5-10(4)8-6-7-9(2,3)11-10/h5H,1,6-8H2,2-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,2,6-Trimethyl-6-vinyltetrahydro-2H-pyranChEBI
2,2,6-Trimethyl-6-vinyltetrahydropyranChEBI
2,6,6-Trimethyl-2-ethenyltetrahydro-2H-pyranChEBI
2,6,6-Trimethyl-2-ethenyltetrahydropyranChEBI
2,6,6-Trimethyl-2-vinyltetrahydropyranChEBI
2-Ethenyltetrahydro-2,6,6-trimethyl-2H-pyranChEBI
2-Vinyltetrahydro-2,6,6-trimethyl-2H-pyranChEBI
Linalool 3,7-oxideChEBI
Tetrahydro-2,2,6-trimethyl-6-vinyl-2H-pyranChEBI
2,2,6-Trimethyl-6-vinyl-tetrahydropyranHMDB
2,6,6-Trimethyl-2-ethenyltetrahydro-2-pyranHMDB
2,6,6-Trimethyl-2-vinyl-tetrahydropyraneHMDB
2-ethenyltetrahydro-2,6,6-Trimethylpyran, 9ciHMDB
Dehydroxylinalool oxide aHMDB
FEMA 3735HMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name2-ethenyl-2,6,6-trimethyloxane
Traditional Name2-ethenyl-2,6,6-trimethyloxane
CAS Registry Number7392-19-0
SMILES
CC1(C)CCCC(C)(O1)C=C
InChI Identifier
InChI=1S/C10H18O/c1-5-10(4)8-6-7-9(2,3)11-10/h5H,1,6-8H2,2-4H3
InChI KeyNETOHYFTCONTDT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxanes
Sub ClassNot Available
Direct ParentOxanes
Alternative Parents
Substituents
  • Oxane
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016128
KNApSAcK IDNot Available
Chemspider ID455792
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLinalool
METLIN IDNot Available
PubChem Compound522514
PDB IDNot Available
ChEBI ID132848
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .