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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:13 UTC

Update Date

2023-02-21 17:20:33 UTC

HMDB ID

HMDB0031440

Secondary Accession Numbers

HMDB31440

Metabolite Identification

Common Name

Linalool oxide (trans-pyranoid)

Description

Linalool oxide (trans-pyranoid), also known as (e)-linalol pyranoxide or e-pyranoid linalool 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. Based on a literature review very few articles have been published on Linalool oxide (trans-pyranoid).

Structure

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

HMDB0031440
     RDKit          3D
Linalool oxide (trans-pyranoid)
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.0722    0.1734    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -0.1912    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -0.5665   -0.3088 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7616   -1.6450   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    0.6508   -1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    1.6159   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    1.1242    0.4782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1942    1.7830    0.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037   -0.3322    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694   -0.8023    1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041   -0.5713   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -1.1385    0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411    0.4639    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    0.2127   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -0.2010    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -1.9648   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214   -1.3049   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.5199   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    0.3313   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    1.1681   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    2.6093   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    1.8565   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    1.4635    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    2.6356   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -1.8548    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857   -0.8454    2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268   -0.1503    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630    0.0793   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -1.6257   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -0.4537    0.0273 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  1
  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

HMDB0031440
     RDKit          3D
Linalool oxide (trans-pyranoid)
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.0722    0.1734    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -0.1912    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -0.5665   -0.3088 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7616   -1.6450   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    0.6508   -1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    1.6159   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    1.1242    0.4782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1942    1.7830    0.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037   -0.3322    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694   -0.8023    1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041   -0.5713   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -1.1385    0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411    0.4639    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    0.2127   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -0.2010    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -1.9648   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214   -1.3049   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.5199   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    0.3313   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    1.1681   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    2.6093   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    1.8565   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    1.4635    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    2.6356   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -1.8548    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857   -0.8454    2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268   -0.1503    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630    0.0793   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -1.6257   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -0.4537    0.0273 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  1
  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    HMDB0031440
HETATM    1  C1  UNL     1       3.072   0.173   0.648  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.819  -0.191   0.862  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.989  -0.566  -0.309  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.762  -1.645  -1.057  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.861   0.651  -1.188  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.183   1.616  -0.724  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.942   1.124   0.478  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.194   1.783   0.451  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.204  -0.332   0.434  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.669  -0.802   1.816  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.404  -0.571  -0.492  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.207  -1.139   0.032  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.741   0.464   1.473  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.525   0.213  -0.335  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.453  -0.201   1.872  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.091  -1.965  -1.900  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.721  -1.305  -1.436  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.841  -2.520  -0.351  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.622   0.331  -2.210  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.837   1.168  -1.228  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.281   2.609  -0.452  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.912   1.857  -1.540  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.458   1.463   1.413  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.157   2.636  -0.012  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.013  -1.855   1.669  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.786  -0.845   2.455  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.427  -0.150   2.245  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.363   0.079  -1.383  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.343  -1.626  -0.860  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.354  -0.454   0.027  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

HMDB0031440
     RDKit          3D
Linalool oxide (trans-pyranoid)
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.0722    0.1734    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -0.1912    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -0.5665   -0.3088 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7616   -1.6450   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    0.6508   -1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    1.6159   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    1.1242    0.4782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1942    1.7830    0.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037   -0.3322    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694   -0.8023    1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041   -0.5713   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -1.1385    0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411    0.4639    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    0.2127   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -0.2010    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -1.9648   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214   -1.3049   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.5199   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    0.3313   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    1.1681   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    2.6093   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    1.8565   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    1.4635    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    2.6356   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -1.8548    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857   -0.8454    2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268   -0.1503    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630    0.0793   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -1.6257   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -0.4537    0.0273 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  1
  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
(e)-Linalol pyranoxide	HMDB
(e)-Linalool oxide (pyranoid)	HMDB
6-Ethenyltetrahydro-2,2,6-trimethyl-(3R,6S)-rel-2H-pyran-3-ol	HMDB
e-Pyranoid linalool oxide	HMDB
Linalool oxide C	HMDB
Linalool oxide IV	HMDB
trans-2,2,6-Trimethyl-6-vinyltetrahydropyran-3-ol	HMDB
trans-Linalol oxide (pyranoid)	HMDB
trans-Linalool 3,7-oxide	HMDB
trans-Pyran linalool oxide	HMDB
trans-Pyranoid linalool oxide	HMDB

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

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

Traditional Name

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

CAS Registry Number

39028-58-5

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-PSASIEDQSA-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

Physiological effect

Organoleptic effect

Odor

Woody

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031440)
Cytoplasm (HMDB: HMDB0031440)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031440)

Source

Endogenous

Endogenous (HMDB: HMDB0031440)

Plant

Plant (HMDB: HMDB0031440)

Exogenous

Food

Food (HMDB: HMDB0031440)

Tea

Exogenous (HMDB: HMDB0031440)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	201.00 to 202.00 °C. @ 760.00 mm Hg (est)	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	19.26 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]+	140.521	31661259
DarkChem	[M-H]-	137.332	31661259
DeepCCS	[M+H]+	139.862	30932474
DeepCCS	[M-H]-	137.466	30932474
DeepCCS	[M-2H]-	171.32	30932474
DeepCCS	[M+Na]+	146.272	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 Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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. Predicted by Afia on May 17, 2022.	2.93 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7759 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.71 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	36.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1840.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	251.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	132.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	157.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	56.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	501.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	480.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	111.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	787.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	160.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	792.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	343.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	326.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	328.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Linalool oxide (trans-pyranoid)	CC1(C)O[C@@](C)(CC[C@H]1O)C=C	1702.7	Standard polar	33892256
Linalool oxide (trans-pyranoid)	CC1(C)O[C@@](C)(CC[C@H]1O)C=C	1146.2	Standard non polar	33892256
Linalool oxide (trans-pyranoid)	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 (trans-pyranoid),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 (trans-pyranoid),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
Predicted GC-MS	Predicted GC-MS Spectrum - Linalool oxide (trans-pyranoid) 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 (trans-pyranoid) 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 (trans-pyranoid) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linalool oxide (trans-pyranoid) 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 (trans-pyranoid) 10V, Positive-QTOF	splash10-00di-2900000000-7d503b1a5e93e182f71d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool oxide (trans-pyranoid) 20V, Positive-QTOF	splash10-0fzj-9400000000-aa02d627bea574941065	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool oxide (trans-pyranoid) 40V, Positive-QTOF	splash10-0ldr-9000000000-5be74a3b77b506049309	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool oxide (trans-pyranoid) 10V, Negative-QTOF	splash10-014i-1900000000-daff00d57437e851415c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool oxide (trans-pyranoid) 20V, Negative-QTOF	splash10-014i-6900000000-ca6c09b40b7945d8ed84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool oxide (trans-pyranoid) 40V, Negative-QTOF	splash10-014i-9000000000-4e7a653f716f22157f7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool oxide (trans-pyranoid) 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 (trans-pyranoid) 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 (trans-pyranoid) 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 (trans-pyranoid) 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 (trans-pyranoid) 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 (trans-pyranoid) 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

FDB004530

KNApSAcK ID

C00058761

Chemspider ID

4933201

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6427788

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1552701

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 (trans-pyranoid) (HMDB0031440)

MOL for HMDB0031440 (Linalool oxide (trans-pyranoid))

3D MOL for HMDB0031440 (Linalool oxide (trans-pyranoid))

3D SDF for HMDB0031440 (Linalool oxide (trans-pyranoid))

3D-SDF for HMDB0031440 (Linalool oxide (trans-pyranoid))

PDB for HMDB0031440 (Linalool oxide (trans-pyranoid))

3D PDB for HMDB0031440 (Linalool oxide (trans-pyranoid))

SMILES for HMDB0031440 (Linalool oxide (trans-pyranoid))

INCHI for HMDB0031440 (Linalool oxide (trans-pyranoid))

Structure for HMDB0031440 (Linalool oxide (trans-pyranoid))

3D Structure for HMDB0031440 (Linalool oxide (trans-pyranoid))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra