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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:14 UTC

Update Date

2023-02-21 17:20:33 UTC

HMDB ID

HMDB0031441

Secondary Accession Numbers

HMDB31441

Metabolite Identification

Common Name

Linalool oxide III

Description

Linalool oxide III 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. Based on a literature review very few articles have been published on Linalool oxide III.

Structure

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

HMDB0041630
     RDKit          3D
(+)-cis-Linalool 3,7-oxide
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.8795   -0.1584    1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   -0.5115    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511    0.3751   -0.3040 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6393    1.7642   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -0.1586   -1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -1.3628   -1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -0.9211   -0.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9749   -2.0858    0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188    0.1287    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    1.3673    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -0.3692    1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    0.4959    0.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581    0.7524    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -0.7546    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387   -1.4301   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    2.4470    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755    2.2068   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049    1.6780   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.5663   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -0.4588   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602   -2.1710   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -1.7495   -2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -0.5878   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -2.7133    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    2.2129   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748    1.1601   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152    1.7262    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.1737    2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193   -1.4422    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904   -0.1800    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 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  6
  8 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END

HMDB0041630
     RDKit          3D
(+)-cis-Linalool 3,7-oxide
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.8795   -0.1584    1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   -0.5115    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511    0.3751   -0.3040 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6393    1.7642   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -0.1586   -1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -1.3628   -1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -0.9211   -0.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9749   -2.0858    0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188    0.1287    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    1.3673    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -0.3692    1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    0.4959    0.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581    0.7524    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -0.7546    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387   -1.4301   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    2.4470    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755    2.2068   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049    1.6780   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.5663   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -0.4588   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602   -2.1710   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -1.7495   -2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -0.5878   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -2.7133    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    2.2129   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748    1.1601   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152    1.7262    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.1737    2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193   -1.4422    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904   -0.1800    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 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  6
  8 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END

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      27.775  -0.660   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      26.441  -1.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.441  -2.970   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.775  -3.740   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.109  -2.970   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.109  -1.430   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      25.108  -3.740   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      25.108  -0.660   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.442  -0.660   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.442   0.880   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.715  -1.781   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.068  -1.764   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    3    8    1   12                                             
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    9   11                                             
CONECT    7    3                                                            
CONECT    8    2                                                            
CONECT    9    6   10                                                       
CONECT   10    9                                                            
CONECT   11    6                                                            
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0041630
HETATM    1  C1  UNL     1       2.879  -0.158   1.215  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.175  -0.511   0.145  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.051   0.375  -0.304  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.639   1.764  -0.595  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.560  -0.159  -1.611  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.297  -1.363  -1.325  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.448  -0.921  -0.476  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.975  -2.086   0.124  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.119   0.129   0.521  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.963   1.367   0.209  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.619  -0.369   1.888  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.153   0.496   0.678  1.00  0.00           O  
HETATM   13  H1  UNL     1       2.658   0.752   1.766  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.694  -0.755   1.580  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.439  -1.430  -0.367  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.484   2.447   0.271  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.076   2.207  -1.442  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.705   1.678  -0.889  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.008   0.566  -2.212  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.463  -0.459  -2.205  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.260  -2.171  -0.848  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.663  -1.749  -2.316  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.253  -0.588  -1.187  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.230  -2.713   0.327  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.305   2.213  -0.135  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.675   1.160  -0.614  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.515   1.726   1.075  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.073   0.174   2.705  1.00  0.00           H  
HETATM   29  H17 UNL     1      -1.419  -1.442   2.003  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.690  -0.180   2.020  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    9   23
CONECT    8   24
CONECT    9   10   11   12
CONECT   10   25   26   27
CONECT   11   28   29   30
END

HMDB0041630
     RDKit          3D
(+)-cis-Linalool 3,7-oxide
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.8795   -0.1584    1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   -0.5115    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511    0.3751   -0.3040 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6393    1.7642   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -0.1586   -1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -1.3628   -1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -0.9211   -0.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9749   -2.0858    0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188    0.1287    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    1.3673    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -0.3692    1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    0.4959    0.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581    0.7524    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -0.7546    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387   -1.4301   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    2.4470    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755    2.2068   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049    1.6780   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.5663   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -0.4588   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602   -2.1710   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -1.7495   -2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -0.5878   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -2.7133    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    2.2129   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748    1.1601   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152    1.7262    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.1737    2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193   -1.4422    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904   -0.1800    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 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  6
  8 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+/-)-cis-pyranoid linalool oxide	HMDB
(Z)-Pyranoid linalool oxide	HMDB
2H-Pyran-3-ol, tetrahydro-2,2,6-trimethyl-6-vinyl-, cis- (8ci)	HMDB
6-ethenyltetrahydro-2,2,6-Trimethyl-(3R,6R)-rel-2H-pyran-3-ol	HMDB
6-ethenyltetrahydro-2,2,6-Trimethyl-cis-2H-pyran-3-ol	HMDB
cis-2,2,6-Trimethyl-6-vinyltetrahydropyran-3-ol	HMDB
cis-2,6,6-Trimethyl-2-vinyl-5-hydroxytetrahydropyran	HMDB
cis-3-Hydroxy-2,2,6-trimethyl-6-vinyltetrahydropyran	HMDB
cis-6-ethenyltetrahydro-2,2,6-Trimethylpyran-3-ol	HMDB
cis-Linalol pyranoxide	HMDB
cis-Linalool 3,7-oxide	HMDB
cis-Linalool oxide (pyranoid)	HMDB
cis-Pyran linalool oxide	HMDB
cis-Pyranoid linalool oxide	HMDB
Linalool oxide (Z-pyranoid)	HMDB
Linalool oxide D	HMDB

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

(3R,6R)-6-ethenyl-2,2,6-trimethyloxan-3-ol

Traditional Name

(3R,6R)-6-ethenyl-2,2,6-trimethyloxan-3-ol

CAS Registry Number

14009-71-3

SMILES

CC1(C)O[C@](C)(CC[C@H]1O)C=C

InChI Identifier

InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m1/s1

InChI Key

BCTBAGTXFYWYMW-SCZZXKLOSA-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Oxane
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0031441)
Cytoplasm (HMDB: HMDB0031441)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031441)

Source

Endogenous

Endogenous (HMDB: HMDB0031441)

Plant

Plant (HMDB: HMDB0031441)

Exogenous

Food

Food (HMDB: HMDB0031441)

Tea

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031441)

Biological role

Nutrient (HMDB: HMDB0031441)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	201.00 to 202.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	3992 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.461 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.58 g/L	ALOGPS
logP	1.68	ALOGPS
logP	1.67	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	14	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	49.04 m³·mol⁻¹	ChemAxon
Polarizability	19.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	141.046	31661259
DarkChem	[M-H]-	138.941	31661259
DeepCCS	[M+H]+	139.948	30932474
DeepCCS	[M-H]-	137.552	30932474
DeepCCS	[M-2H]-	171.618	30932474
DeepCCS	[M+Na]+	146.254	30932474
AllCCS	[M+H]+	137.7	32859911
AllCCS	[M+H-H2O]+	133.4	32859911
AllCCS	[M+NH4]+	141.8	32859911
AllCCS	[M+Na]+	142.9	32859911
AllCCS	[M-H]-	141.7	32859911
AllCCS	[M+Na-2H]-	143.1	32859911
AllCCS	[M+HCOO]-	144.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Linalool oxide III	CC1(C)O[C@](C)(CC[C@H]1O)C=C	1702.7	Standard polar	33892256
Linalool oxide III	CC1(C)O[C@](C)(CC[C@H]1O)C=C	1146.2	Standard non polar	33892256
Linalool oxide III	CC1(C)O[C@](C)(CC[C@H]1O)C=C	1166.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Linalool oxide III,1TMS,isomer #1	C=C[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O1	1247.0	Semi standard non polar	33892256
Linalool oxide III,1TMS,isomer #1	C=C[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O1	1247.0	Semi standard non polar	33892256
Linalool oxide III,1TBDMS,isomer #1	C=C[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O1	1498.2	Semi standard non polar	33892256
Linalool oxide III,1TBDMS,isomer #1	C=C[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O1	1498.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Linalool oxide III EI-B (Non-derivatized)	splash10-05mo-9000000000-3a05e06520c8a15bdc8e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Linalool oxide III EI-B (Non-derivatized)	splash10-05mo-9000000000-3a05e06520c8a15bdc8e	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Linalool oxide III EI-B (Non-derivatized)	splash10-05mo-9000000000-3a05e06520c8a15bdc8e	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Linalool oxide III EI-B (Non-derivatized)	splash10-05mo-9000000000-3a05e06520c8a15bdc8e	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linalool oxide III GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9200000000-82ac429313d987d6c643	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linalool oxide III GC-MS (1 TMS) - 70eV, Positive	splash10-00or-9820000000-9743b7c8b441a54d7e37	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linalool oxide III GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linalool oxide III GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linalool oxide III GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool oxide III 10V, Positive-QTOF	splash10-00di-1900000000-29474fe8b3469cd48e46	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool oxide III 20V, Positive-QTOF	splash10-0fzj-9300000000-f9e53e3dfd65a3a6384a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool oxide III 40V, Positive-QTOF	splash10-014i-9000000000-98e55609634a1fb23009	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool oxide III 10V, Negative-QTOF	splash10-014i-0900000000-f0d1fd0e93e87f5acf7b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool oxide III 20V, Negative-QTOF	splash10-014i-5900000000-bc4af17a4a0738b07e24	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool oxide III 40V, Negative-QTOF	splash10-014i-9000000000-2e474e829b518ba4736a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool oxide III 10V, Negative-QTOF	splash10-014i-0900000000-efbd93a1a83feefc94df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool oxide III 20V, Negative-QTOF	splash10-066r-7900000000-27d740975abbc5dd710f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool oxide III 40V, Negative-QTOF	splash10-066r-9700000000-d018480f2e7db05adc2a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool oxide III 10V, Positive-QTOF	splash10-00y0-9600000000-7b6fa02aa6435b837897	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool oxide III 20V, Positive-QTOF	splash10-0a4i-9100000000-18150662edbd1892e3cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool oxide III 40V, Positive-QTOF	splash10-0fr6-9000000000-d919d901703fa2e6b26e	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021838

KNApSAcK ID

C00034747

Chemspider ID

4933976

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6428574

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1551671

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .

Showing metabocard for Linalool oxide III (HMDB0031441)

MOL for HMDB0031441 (Linalool oxide III)

3D MOL for HMDB0031441 (Linalool oxide III)

3D SDF for HMDB0031441 (Linalool oxide III)

3D-SDF for HMDB0031441 (Linalool oxide III)

PDB for HMDB0031441 (Linalool oxide III)

3D PDB for HMDB0031441 (Linalool oxide III)

SMILES for HMDB0031441 (Linalool oxide III)

INCHI for HMDB0031441 (Linalool oxide III)

Structure for HMDB0031441 (Linalool oxide III)

3D Structure for HMDB0031441 (Linalool oxide III)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra