MiMeDB: Showing metabocard for E-Linalool oxide (MMDBc0033628)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:56:32 UTC

Update Date

2024-04-30 20:13:58 UTC

Metabolite ID

MMDBc0033628

Metabolite Identification

Common Name

E-Linalool oxide

Description

(±)-trans-Linalyl 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 (±)-trans-Linalyl oxide is a floral and flower tasting compound (±)-trans-Linalyl oxide is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), red tea, and herbal tea and in a lower concentration in green tea, black tea, and ceylon cinnamons (Cinnamomum verum) (±)-trans-Linalyl oxide has also been detected, but not quantified in, several different foods, such as tarragons (Artemisia dracunculus), cherry tomatoes (Solanum lycopersicum var. cerasiforme), papayas (Carica papaya), common oreganos (Origanum vulgare), and blackberries (Rubus). This could make (±)-trans-linalyl oxide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (±)-trans-Linalyl oxide.

Structure

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

HMDB0040727
     RDKit          3D
(±)-trans-Linalyl oxide
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.2371    1.5147    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    0.7818    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -0.0901    0.2161 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0900   -1.4815    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444    0.4529   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    0.0391   -1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553    0.4524   -0.3034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0914    0.0578   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    0.5778    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -1.4083   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    0.7802   -1.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -0.1688    0.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    1.4826   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    2.1532    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905    0.8265    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -2.2255   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -1.4995   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -1.7248    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    1.5491   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -0.0567   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444    0.5698   -2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -1.0691   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416    1.5358   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654    0.7549    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    1.5473    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -0.1794    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -1.6264   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673   -1.7304    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -2.0168   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    0.2016   -1.8060 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
  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  1
  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

HMDB0040727
     RDKit          3D
(±)-trans-Linalyl oxide
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.2371    1.5147    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    0.7818    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -0.0901    0.2161 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0900   -1.4815    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444    0.4529   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    0.0391   -1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553    0.4524   -0.3034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0914    0.0578   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    0.5778    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -1.4083   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    0.7802   -1.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -0.1688    0.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    1.4826   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    2.1532    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905    0.8265    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -2.2255   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -1.4995   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -1.7248    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    1.5491   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -0.0567   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444    0.5698   -2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -1.0691   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416    1.5358   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654    0.7549    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    1.5473    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -0.1794    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -1.6264   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673   -1.7304    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -2.0168   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    0.2016   -1.8060 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
  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  1
  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

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         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

COMPND    HMDB0040727
HETATM    1  C1  UNL     1       3.237   1.515   0.570  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.273   0.782   1.080  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.451  -0.090   0.216  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.090  -1.482   0.105  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.444   0.453  -1.208  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.017   0.039  -1.598  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.655   0.452  -0.303  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.091   0.058  -0.258  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.665   0.578   1.058  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.336  -1.408  -0.346  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.757   0.780  -1.267  1.00  0.00           O  
HETATM   12  O2  UNL     1       0.142  -0.169   0.627  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.433   1.483  -0.488  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.842   2.153   1.189  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.090   0.826   2.146  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.280  -2.225  -0.112  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.842  -1.500  -0.720  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.645  -1.725   1.034  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.524   1.549  -1.207  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.172  -0.057  -1.849  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.344   0.570  -2.472  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.015  -1.069  -1.688  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.542   1.536  -0.192  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.765   0.755   0.960  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.175   1.547   1.285  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.524  -0.179   1.831  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.824  -1.626  -1.332  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.067  -1.730   0.428  1.00  0.00           H  
HETATM   29  H17 UNL     1      -1.402  -2.017  -0.301  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.352   0.202  -1.806  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

HMDB0040727
     RDKit          3D
(±)-trans-Linalyl oxide
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.2371    1.5147    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    0.7818    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -0.0901    0.2161 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0900   -1.4815    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444    0.4529   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    0.0391   -1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553    0.4524   -0.3034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0914    0.0578   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    0.5778    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -1.4083   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    0.7802   -1.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -0.1688    0.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    1.4826   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    2.1532    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905    0.8265    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -2.2255   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -1.4995   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -1.7248    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    1.5491   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -0.0567   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444    0.5698   -2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -1.0691   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416    1.5358   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654    0.7549    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    1.5473    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -0.1794    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -1.6264   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673   -1.7304    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -2.0168   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    0.2016   -1.8060 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
  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  1
  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

Synonyms

Value	Source
(e)-Linalool oxide a	HMDB
5-ethenyltetrahydro-a,a,5-Trimethyl-(2R,5R)-rel-2-furanmethanol	HMDB
e-Linalool oxide (furanoid)	HMDB
Linalool oxide a	HMDB
Linalool oxide II	HMDB
trans-Furanoid linalool oxide	HMDB
trans-Linalool 3,6-oxide	HMDB
trans-Linalool oxide (furanoid)	HMDB

Molecular Formula

C₁₀H₁₈O₂

Average Mass

170.2487

Monoisotopic Mass

170.13067982

IUPAC Name

2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol

Traditional Name

2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol

CAS Registry Number

34995-77-2

SMILES

CC(C)(O)[C@@H]1CC[C@](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/t8-,10+/m0/s1

InChI Key

BRHDDEIRQPDPMG-WCBMZHEXSA-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydrofurans

Sub Class

Not Available

Direct Parent

Tetrahydrofurans

Alternative Parents

Substituents

Tetrahydrofuran
Tertiary 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

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.5 g/L	ALOGPS
logP	1.51	ALOGPS
logP	1.67	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	14.32	ChemAxon
pKa (Strongest Basic)	-3.1	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	2	ChemAxon
Refractivity	49.04 m³·mol⁻¹	ChemAxon
Polarizability	19.52 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-e8c8defcb13d413ce23b	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-e8c8defcb13d413ce23b	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9100000000-d76b0d8bd5839f5bad93	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-003r-9720000000-d7880141bef77c136d15	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1900000000-3717374e13c0e4e46e01	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fl0-7900000000-1a57b949dcbd663fc1eb	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pbi-9000000000-29f24016ec67ee4e749b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-92d23807ba882368b9c5	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1900000000-9591ca26dd3aa91ec77b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00m0-9400000000-adb5d889f7dfc0e0d558	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-efbd93a1a83feefc94df	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-3900000000-6b8e798821e4115bf1d0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-ace0a44f890d3bb40734	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-8900000000-a536912550058a32831e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f7p-9100000000-b3759eefd18d5faed102	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kc6-9000000000-369ce7815f6cf7814da3	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Shoot		FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929
Plant	Leaves	Camellia sinensis	FooDB	31437929
Plant	Fruit	Solanum lycopersicum	FooDB	31437929
Plant	Flower essential oil	Sambucus nigra	FooDB	31437929
Plant	Leaf essential oil	Camellia sinensis	FooDB	31437929
Plant	Essential oil	Ocimum basilicum	FooDB	31437929
Plant	Shoot	Camellia sinensis	FooDB	31437929
Plant	Fruit	Solanum lycopersicum var. cerasiforme	FooDB	31437929
Plant	Shoot essent. oil	Artemisia dracunculus	FooDB	31437929
Plant	Bark	Cinnamomum verum	FooDB	31437929
Plant	Juice	Rubus	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Essential oil	Ginkgo biloba	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Leaves	Rubus	FooDB	31437929
Plant	Leaf essential oil		FooDB	31437929
Plant	Plant	Origanum vulgare	FooDB	31437929
Plant	Leaf essential oil		FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Shoot		FooDB	31437929
Plant	Shoot		FooDB	31437929
Plant	Rhizome essent. oil	Zingiber officinale	FooDB	31437929
Plant	Leaf essential oil		FooDB	31437929
Plant	Fruit	Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant	Fruit	Carica papaya	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0040727

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020535

KNApSAcK ID

C00034496

Chemspider ID

4937513

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6432254

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Loscos N, Hernandez-Orte P, Cacho J, Ferreira V: Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions. J Agric Food Chem. 2007 Aug 8;55(16):6674-84. doi: 10.1021/jf0702343. Epub 2007 Jul 7. [PubMed:17616208 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for E-Linalool oxide (MMDBc0033628)

MOL for #<Metabolite:0x00007feca45dd908>

3D MOL for #<Metabolite:0x00007feca45dd908>

3D SDF for #<Metabolite:0x00007feca45dd908>

3D-SDF for #<Metabolite:0x00007feca45dd908>

PDB for #<Metabolite:0x00007feca45dd908>

3D PDB for #<Metabolite:0x00007feca45dd908>

SMILES for #<Metabolite:0x00007feca45dd908>

INCHI for #<Metabolite:0x00007feca45dd908>

Structure for #<Metabolite:0x00007feca45dd908>

3D Structure for #<Metabolite:0x00007feca45dd908>