MiMeDB: Showing metabocard for 3,7-Dimethyl-1,6-octadien-3-ol (MMDBc0033419)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:47:47 UTC

Update Date

2024-10-07 00:30:19 UTC

Metabolite ID

MMDBc0033419

Metabolite Identification

Common Name

3,7-Dimethyl-1,6-octadien-3-ol

Description

3,7-Dimethyl-1,6-octadien-3-ol, also known simply as linalool is a naturally occurring terpene alcohol. It belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Linalool has a role as a plant metabolite, a volatile oil component, an antimicrobial agent and a fragrance. There are two stereoisomers of Linalool ‚Äö√Ñ√¨ (S)-linalool and (R)-linalool. Linalool is used as a scent in 60% to 80% of perfumed hygiene products and cleaning agents including soaps, detergents, shampoos, and lotions. Linalool is also used by pest professionals as a flea, fruit fly, and cockroach insecticide. Linalool is found in more than 200 different species of plants, including many flowers and spice plants. (S)-linalool is found, for example, as a major constituent of the essential oils of coriander (Coriandrum sativum L.), cymbopogon (Cymbopogon martini var. martinii), and sweet orange (Citrus sinensis) flowers. (R)-linalool is present in lavender (Lavandula officinalis), bay laurel (Laurus nobilis), and sweet basil (Ocimum basilicum), among others. Linalool is also found in plants from the Lamiaceae family (mint and other herbs), Lauraceae (laurels, cinnamon, rosewood), Cinnamomum tamala, Solidago Meyen, Artemisia vulgaris (mugwort), Humulus lupulus. Linalool is also one of several monoterpenes that are found in cannabis plants (PMID:6991645 ). There are more than 140 known terpenes in cannabis and the combination of these terepenoids produces the skunky, fruity odor characteristic of C. savita. Like the majority of monoterpenes, linalool starts with the condensation of dimethylallyl diphosphate (DMAPP) and isopentenyl diphosphate (IPP) to form geranyl pyrophosphate (GPP) (PMID:7640522 ). Linalool is then synthesized with the aid of linalool synthase (LIS) (PMID:12572612 ). Linalool has a citrus, floral, rose, woody aroma and a citrus, orange, waxy taste. Linalool is found in a few different foods and spices, such as spearmints, corianders, common thymes, limes, grapes, lemons, grapefruit, oranges, pineapples, blackcurrants, basil, and common oregano. This could make, Linalool a potential biomarker for the consumption of these foods. Linalool is also synthesized, de novo, by yeast (C. cerevisiae) and may contribute to the floral tones found in some wines (PMID:15668008 ).

Structure

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

HMDB0036100
     RDKit          3D
3,7-Dimethyl-1,6-octadien-3-ol
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.2027   -1.7246   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186   -0.4212   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    0.2779    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    1.7790   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    0.0256    1.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627   -0.1872   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    0.6348   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750    0.2801   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -0.1930   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584   -0.5465   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -0.3716    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -2.3330   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968   -2.2795   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291    0.1394   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    2.0736   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868    2.0244   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272    2.2952    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    0.5004    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -1.2592   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.0858   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363    0.4024    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394    1.6940   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    0.4100   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862   -0.5513   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    0.1043   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244   -1.5972   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    0.6107    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -1.0891    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -0.7840    1.7810 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  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
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HMDB0036100
     RDKit          3D
3,7-Dimethyl-1,6-octadien-3-ol
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.2027   -1.7246   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186   -0.4212   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    0.2779    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    1.7790   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    0.0256    1.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627   -0.1872   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    0.6348   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750    0.2801   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -0.1930   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584   -0.5465   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -0.3716    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -2.3330   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968   -2.2795   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291    0.1394   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    2.0736   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868    2.0244   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272    2.2952    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    0.5004    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -1.2592   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.0858   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363    0.4024    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394    1.6940   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    0.4100   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862   -0.5513   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    0.1043   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244   -1.5972   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    0.6107    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -1.0891    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -0.7840    1.7810 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  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
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

COMPND    HMDB0036100
HETATM    1  C1  UNL     1      -3.203  -1.725  -0.564  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.219  -0.421  -0.346  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.995   0.278   0.073  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.091   1.779  -0.144  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.798   0.026   1.426  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.763  -0.187  -0.703  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.399   0.635  -0.142  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.675   0.280  -0.816  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.680  -0.193  -0.109  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.958  -0.547  -0.794  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.538  -0.372   1.360  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.312  -2.333  -0.449  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.097  -2.280  -0.878  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.129   0.139  -0.474  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.747   2.074  -1.151  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.187   2.024  -0.084  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.527   2.295   0.671  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.443   0.500   1.986  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.586  -1.259  -0.614  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.868   0.086  -1.771  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.436   0.402   0.942  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.139   1.694  -0.341  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.772   0.410  -1.868  1.00  0.00           H  
HETATM   24  H13 UNL     1       4.786  -0.551  -0.048  1.00  0.00           H  
HETATM   25  H14 UNL     1       4.180   0.104  -1.648  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.824  -1.597  -1.166  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.369   0.611   1.875  1.00  0.00           H  
HETATM   28  H17 UNL     1       1.716  -1.089   1.554  1.00  0.00           H  
HETATM   29  H18 UNL     1       3.489  -0.784   1.781  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    5    6
CONECT    4   15   16   17
CONECT    5   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9    9   23
CONECT    9   10   11
CONECT   10   24   25   26
CONECT   11   27   28   29
END

HMDB0036100
     RDKit          3D
3,7-Dimethyl-1,6-octadien-3-ol
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.2027   -1.7246   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186   -0.4212   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    0.2779    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    1.7790   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    0.0256    1.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627   -0.1872   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    0.6348   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750    0.2801   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -0.1930   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584   -0.5465   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -0.3716    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -2.3330   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968   -2.2795   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291    0.1394   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    2.0736   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868    2.0244   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272    2.2952    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    0.5004    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -1.2592   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.0858   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363    0.4024    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394    1.6940   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    0.4100   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862   -0.5513   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    0.1043   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244   -1.5972   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    0.6107    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -1.0891    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -0.7840    1.7810 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  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
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

Synonyms

Value	Source
2,6-Dimethylocta-2,7-dien-6-ol	ChEBI
3,7-Dimethylocta-1,6-dien-3-ol	ChEBI
beta-Linalool	ChEBI
Linalyl alcohol	ChEBI
(RS)-Linalool	Kegg
b-Linalool	Generator
Β-linalool	Generator
7-Methyl-3-methyleneocta-4,6-dien-2-ol	MeSH
Allo-ocimenol	MeSH
Linalool, (+-)-isomer	MeSH
Linalool, (R)-isomer	MeSH
Linalool, (S)-isomer	MeSH
Linalool, titanium (4+) salt	MeSH
Muguol	MeSH
2,6-Dimethyl-2,7-octadien-6-ol	HMDB
2,6-Dimethyl-2,7-octadiene-6-ol	HMDB
3,7-Dimethyl-1, 6-octadien-3-ol	HMDB
FEMA 2635	HMDB
Linalol	HMDB
Linalool	HMDB
Linalool b	HMDB
Linanool	HMDB
Linolool	HMDB
3,7-Dimethyl-1,6-octadien-3-ol	MeSH

Molecular Formula

C₁₀H₁₈O

Average Mass

154.253

Monoisotopic Mass

154.1357652

IUPAC Name

3,7-dimethylocta-1,6-dien-3-ol

Traditional Name

linalool, (+-)-

CAS Registry Number

78-70-6

SMILES

CC(C)=CCCC(C)(O)C=C

InChI Identifier

InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3

InChI Key

CDOSHBSSFJOMGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tertiary alcohol (CHEBI:17580 )
monoterpenoid (CHEBI:17580 )
Acyclic monoterpenoids (C03985 )
Linear monoterpenes (C03985 )
a linalool (CPD-8997 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.48 g/L	ALOGPS
logP	2.68	ALOGPS
logP	2.65	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	18.46	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.21 m³·mol⁻¹	ChemAxon
Polarizability	19.31 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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)	splash10-00dl-9100000000-b05fd1df876947bd856a	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006x-9000000000-fe642a5570c732aea8de	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-9100000000-b05fd1df876947bd856a	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006x-9000000000-fe642a5570c732aea8de	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-Q (Non-derivatized)	splash10-006x-9000000000-e6c6cb41474ad3834662	2020-07-08	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-9100000000-6d52b92700623b059028	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9810000000-fc748fa570a2ba218685	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	splash10-052r-1900000000-b8dd7418c39ef6db8f40	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05nr-9600000000-32489aa0448780f28ae4	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9100000000-582bd2d08184eae391be	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-0405dd8fcdc66cf24c7a	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1900000000-db461e62c034d983da23	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0lei-9500000000-2735fdb3eab6b44ec60c	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9100000000-b50c7739963b598d98b6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001l-9000000000-9aee9265aa23930829f1	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-069r-9000000000-478f8a25d9f85574e0ac	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-221d2be472b40f055cb9	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2900000000-d123b20dd29666c80809	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-106r-9200000000-92641be024615f4e8078	2021-09-25	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-006x-9000000000-1adf4f6da1bec18c7cdf	2015-03-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		2015-03-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2015-03-12	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

Extracellular
Membrane

Biospecimen Locations

Feces

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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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
Bacteria	Proteobacteria	2	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Food			FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Plant	Fruit	Capsicum annuum	FooDB	31437929
Plant	Plant	Thymus vulgaris	FooDB	31437929
Plant		Cinnamomum	FooDB	31437929
Plant	Shoot	Hyssopus officinalis	FooDB	31437929
Plant	Seed	Daucus carota	FooDB	31437929
Plant	Fruit	Illicium verum	FooDB	31437929
Plant	Essential oil	Origanum majorana	FooDB	31437929
Plant	Stem	Brassica oleracea var. gongylodes	FooDB	31437929
Plant	Shoot	Melissa officinalis	FooDB	31437929
Plant	Fruit	Coriandrum sativum	FooDB	31437929
Plant	Leaves	Laurus nobilis	FooDB	31437929
Plant	Fruit	Citrus sinensis	FooDB	31437929
Plant	Fruit	Pimenta dioica	FooDB	31437929
Plant	Calyx	Hibiscus sabdariffa	FooDB	31437929
Plant	Flower essential oil	Sambucus nigra	FooDB	31437929
Plant	Fruit	Cucumis sativus	FooDB	31437929
Plant	Fruit	Vaccinium corymbosum	FooDB	31437929
Plant	Plant	Mentha spicata	FooDB	31437929
Plant	Fruit	Citrus aurantiifolia	FooDB	31437929
Plant	Plant	Origanum majorana	FooDB	31437929
Plant	Shoot	Rosmarinus officinalis	FooDB	31437929
Plant	Leaves	Pimenta dioica	FooDB	31437929
Plant		Apium graveolens var. dulce	FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929
Plant	Essential oil	Ocimum basilicum	FooDB	31437929
Plant		Laurus nobilis	FooDB	31437929
Plant	Fruit	Prunus armeniaca	FooDB	31437929
Plant	Essential oil	Artemisia dracunculus	FooDB	31437929
Plant	Fruit	Ananas comosus	FooDB	31437929
Plant	Juice	Rubus	FooDB	31437929
Plant	Bulb	Allium sativum l. var. sativum	FooDB	31437929
Plant	Root	Levisticum officinale	FooDB	31437929
Plant		Thymus vulgaris	FooDB	31437929
Plant	Fruit	Prunus cerasus	FooDB	31437929
Plant	Plant	Artemisia vulgaris	FooDB	31437929
Plant	Seed	Pimpinella anisum	FooDB	31437929
Plant		Prunus persica	FooDB	31437929
Plant		Vitis	FooDB	31437929
Plant	Fruit	Citrus reticulata	FooDB	31437929
Plant	Plant	Ocimum basilicum	FooDB	31437929
Plant	Leaves	Ribes nigrum	FooDB	31437929
Plant	Fruit	Elettaria cardamomum	FooDB	31437929
Plant		Litchi chinensis	FooDB	31437929
Plant	Leaves	Mentha arvensis	FooDB	31437929
Plant	Rhizome	Curcuma longa	FooDB	31437929
Plant	Fruit juice	Vaccinium myrtillus	FooDB	31437929
Plant	Rhizome essent. oil	Curcuma longa	FooDB	31437929
Plant	Plant	Annona cherimola	FooDB	31437929
Plant	Fruit	Vitis vinifera	FooDB	31437929
Plant	Leaves	Mentha x piperita	FooDB	31437929
Plant	Bark	Cinnamomum aromaticum	FooDB	31437929
Plant	Bark	Cinnamomum verum	FooDB	31437929
Plant	Fruit	Piper nigrum	FooDB	31437929
Plant	Fruit	Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Leaves	Petroselinum crispum	FooDB	31437929
Plant	Essential oil	Psidium guajava	FooDB	31437929
Plant	Essential oil	Myristica fragrans	FooDB	31437929
Plant	Juice	Rubus	FooDB	31437929
Plant	Essential oil	Origanum vulgare	FooDB	31437929
Plant	Flower	Tilia	FooDB	31437929
Plant	Seed	Apium graveolens	FooDB	31437929
Plant		Malus pumila	FooDB	31437929
Plant	Fruit	Prunus avium	FooDB	31437929
Plant	Root	Daucus carota ssp. sativus	FooDB	31437929
Plant	Leaves	Rubus	FooDB	31437929
Plant	Fruit	Vaccinium myrtillus	FooDB	31437929
Plant	Seed	Carum carvi	FooDB	31437929
Plant	Fruit	Opuntia	FooDB	31437929
Plant	Plant	Satureja hortensis	FooDB	31437929
Plant	Fruit	Syzygium aromaticum	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Seed	Daucus carota ssp. sativus	FooDB	31437929
Plant	Essential oil	Satureja montana	FooDB	31437929
Plant	Plant	Origanum vulgare	FooDB	31437929
Plant	Shoot	Mentha spicata	FooDB	31437929
Plant		Ocimum basilicum	FooDB	31437929
Plant	Rhizome	Zingiber officinale	FooDB	31437929
Plant	Plant	Origanum onites	FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929
Plant	Plant	Cymbopogon citratus	FooDB	31437929
Plant	Seed	Theobroma cacao	FooDB	31437929
Plant	Fruit essential oil	Tamarindus indica	FooDB	31437929
Plant	Plant	Satureja montana	FooDB	31437929
Plant	Flower	Helianthus annuus	FooDB	31437929
Plant	Shoot	Origanum onites	FooDB	31437929
Plant	Essential oil	Salvia officinalis	FooDB	31437929
Plant		Prunus armeniaca	FooDB	31437929
Plant		Citrus reticulata	FooDB	31437929
Plant		Coriandrum sativum	FooDB	31437929
Plant	Essential oil	Thymus vulgaris	FooDB	31437929
Plant	Essential oil	Hyssopus officinalis	FooDB	31437929
Plant	Essential oil	Rosmarinus officinalis	FooDB	31437929
Plant	Root oil	Daucus carota ssp. sativus	FooDB	31437929
Plant	Seed	Foeniculum vulgare	FooDB	31437929
Plant	Flower	Hyssopus officinalis	FooDB	31437929
Plant	Fruit	Vaccinium corymbosum	FooDB	31437929
Plant	Essential oil	Citrus limon	FooDB	31437929
Plant	Fruit	Ficus carica	FooDB	31437929
Plant	Essential oil	Mentha spicata	FooDB	31437929
Plant	Leaves	Mentha aquatica	FooDB	31437929
Plant	Essential oil	Coriandrum sativum	FooDB	31437929
Plant	Essential oil	Anethum graveolens	FooDB	31437929
Plant	Silk stigma style	Crocus sativus	FooDB	31437929
Plant	Plant	Foeniculum vulgare	FooDB	31437929
Plant	Leaves	Hyssopus officinalis	FooDB	31437929
Plant	Root	Daucus carota	FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929
Plant		Prunus avium	FooDB	31437929
Plant	Fruit	Carica papaya	FooDB	31437929
Plant	Plant	Salvia officinalis	FooDB	31437929
Plant	Essential oil	Laurus nobilis	FooDB	31437929
Plant	Leaves	Camellia sinensis	FooDB	31437929
Plant	Leaves	Rosmarinus officinalis	FooDB	31437929
Plant	Seed	Cuminum cyminum	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	17314143

External Links

HMDB ID

HMDB0036100

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Linalool

METLIN ID

Not Available

PubChem Compound

6549

PDB ID

Not Available

ChEBI ID

17580

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]
McGarvey DJ, Croteau R: Terpenoid metabolism. Plant Cell. 1995 Jul;7(7):1015-26. doi: 10.1105/tpc.7.7.1015. [PubMed:7640522 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
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..
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3,7-Dimethyl-1,6-octadien-3-ol (MMDBc0033419)

MOL for #<Metabolite:0x00007f46d1b7cdd8>

3D MOL for #<Metabolite:0x00007f46d1b7cdd8>

3D SDF for #<Metabolite:0x00007f46d1b7cdd8>

3D-SDF for #<Metabolite:0x00007f46d1b7cdd8>

PDB for #<Metabolite:0x00007f46d1b7cdd8>

3D PDB for #<Metabolite:0x00007f46d1b7cdd8>

SMILES for #<Metabolite:0x00007f46d1b7cdd8>

INCHI for #<Metabolite:0x00007f46d1b7cdd8>

Structure for #<Metabolite:0x00007f46d1b7cdd8>

3D Structure for #<Metabolite:0x00007f46d1b7cdd8>