MiMeDB: Showing metabocard for Geraniol (MMDBc0033644)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:57:12 UTC

Update Date

2024-10-06 23:02:43 UTC

Metabolite ID

MMDBc0033644

Metabolite Identification

Common Name

Geraniol

Description

beta-Geraniol, also known as (E)-nerol, the isomer of nerol (or geranyl alcohol, is a monoterpenoid alcohol. It belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Monoterpenoids are terpenes that contain 10 carbon atoms and are comprised of two isoprene units. The biosynthesis of monoterpenes is known to occur mainly through the methyl-erythritol-phosphate (MEP) pathway in the plastids (PMID:7640522 ). Geranyl diphosphate (GPP) is a key intermediate in the biosynthesis of cyclic monoterpenes. GPP undergoes several cyclization reactions to yield a diverse number of cyclic arrangements. beta-Geraniol is an isoprenoid lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. beta-Geraniol has a sweet, citrus, and floral taste. beta-Geraniol is found in highest concentrations in common grapes, black walnuts, and common thymes and in lower concentrations in cardamoms, common oregano, and gingers. beta-Geraniol has also been detected in lemon verbena, oval-leaf huckleberries, common pea, sweet cherries, and nopals. This could make beta-geraniol a potential biomarker for the consumption of these foods. It is found in as an alcohol and as its ester in many essential oils including geranium oil. It is the primary part of rose oil, palmarosa oil, and citronella oil (Java type) and occurs in small quantities in geranium, lemon, and many other essential oils. Geraniol is a monoterpenoid and an alcohol found in cannabis plants (PMID:6991645 ). Because it has a rose-like odor, it is commonly used in perfumes. It is used to create flavors such as peach, raspberry, grapefruit, red apple, plum, lime, orange, lemon, watermelon, pineapple, and blueberry. Geraniol is produced by the scent glands of honeybees to mark nectar-bearing flowers and locate the entrances to their hives (http//doi:10.1051/apido:19900403).

Structure

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

HMDB0035155
     RDKit          3D
beta-Geraniol
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.4273   -0.7263    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    0.3839   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484    1.7293   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    0.1493   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -1.2092   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148   -1.2360    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -0.5481    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -0.5783    1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    0.1053   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740    0.7727   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    2.1444   -1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -1.0785    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049   -1.5283   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947   -0.4068    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    2.5259   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    1.8450    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.8017   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    0.9463   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -1.6972   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -1.8538    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -0.8137    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922   -2.3062    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -1.0868    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955    0.4454    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -1.2345    2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    0.1291   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253    0.2637   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    0.6740    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453    2.3877   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END

HMDB0035155
     RDKit          3D
beta-Geraniol
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.4273   -0.7263    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    0.3839   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484    1.7293   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    0.1493   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -1.2092   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148   -1.2360    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -0.5481    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -0.5783    1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    0.1053   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740    0.7727   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    2.1444   -1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -1.0785    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049   -1.5283   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947   -0.4068    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    2.5259   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    1.8450    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.8017   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    0.9463   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -1.6972   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -1.8538    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -0.8137    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922   -2.3062    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -1.0868    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955    0.4454    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -1.2345    2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    0.1291   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253    0.2637   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    0.6740    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453    2.3877   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END

COMPND    HMDB0035155
HETATM    1  C1  UNL     1       3.427  -0.726   0.128  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.551   0.384  -0.330  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.148   1.729  -0.501  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.250   0.149  -0.576  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.690  -1.209  -0.393  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.415  -1.236   0.575  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.658  -0.548   0.293  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.697  -0.578   1.403  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.033   0.105  -0.783  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.374   0.773  -0.908  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.223   2.144  -1.125  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.065  -1.078   1.106  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.405  -1.528  -0.662  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.495  -0.407   0.164  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.369   2.526  -0.396  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.937   1.845   0.286  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.552   1.802  -1.524  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.604   0.946  -0.901  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.463  -1.697  -1.369  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.520  -1.854   0.030  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.024  -0.814   1.557  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.692  -2.306   0.846  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.578  -1.087   0.965  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.896   0.445   1.777  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.376  -1.234   2.242  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.335   0.129  -1.622  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.925   0.264  -1.708  1.00  0.00           H  
HETATM   28  H17 UNL     1      -3.906   0.674   0.053  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.345   2.388  -0.709  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    4
CONECT    3   15   16   17
CONECT    4    5   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    9    9
CONECT    8   23   24   25
CONECT    9   10   26
CONECT   10   11   27   28
CONECT   11   29
END

HMDB0035155
     RDKit          3D
beta-Geraniol
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.4273   -0.7263    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    0.3839   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484    1.7293   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    0.1493   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -1.2092   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148   -1.2360    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -0.5481    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -0.5783    1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    0.1053   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740    0.7727   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    2.1444   -1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -1.0785    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049   -1.5283   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947   -0.4068    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    2.5259   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    1.8450    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.8017   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    0.9463   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -1.6972   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -1.8538    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -0.8137    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922   -2.3062    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -1.0868    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955    0.4454    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -1.2345    2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    0.1291   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253    0.2637   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    0.6740    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453    2.3877   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END

Synonyms

Value	Source
(2E)-3,7-Dimethyl-2,6-octadien-1-ol	ChEBI
(2E)-Geraniol	ChEBI
(e)-3,7-Dimethyl-2,6-octadien-1-ol	ChEBI
(e)-Geraniol	ChEBI
(e)-Nerol	ChEBI
2-trans-3,7-Dimethyl-2,6-octadien-1-ol	ChEBI
3,7-Dimethyl-trans-2,6-octadien-1-ol	ChEBI
Geranyl alcohol	ChEBI
Lemonol	ChEBI
t-Geraniol	ChEBI
trans-3,7-Dimethyl-2,6-octadien-1-ol	ChEBI
trans-Geraniol	ChEBI
b-Geraniol	Generator
Β-geraniol	Generator
(2E)-3,7-Dimethylocta-2,6-dien-1-ol	HMDB
2-trans-3,7-Dimethyl-2,6-octadiene-1-ol	HMDB
2E-Geraniol	HMDB
3,7-Dimethyl-(2E)-2,6-octadien-1-ol	HMDB
3,7-Dimethyl-(e)-2,6-octadien-1-ol	HMDB
FEMA 2507	HMDB
Geraniol	HMDB
trans-2,6-Dimethyl-2,6-octadien-8-ol	HMDB
trans-3,7-Dimethy- octa-2,6-dien-1-ol	HMDB
Geraniol, (Z)-isomer	MeSH
Geraniol, 1-(14)C-labeled, (e)-isomer	MeSH
Nerol	MeSH
Geraniol, 2-(14)C-labeled, (e)-isomer	MeSH
Geraniol, titanium (4+) salt	MeSH
Geraniol, (e)-isomer	MeSH
(E)-3,7-Dimethyl-2,6-octadienol	PhytoBank
trans-1-Hydroxy-3,7-dimethyl-2,6-octadiene	PhytoBank
beta-Geraniol	PhytoBank

Molecular Formula

C₁₀H₁₈O

Average Mass

154.253

Monoisotopic Mass

154.1357652

IUPAC Name

(2E)-3,7-dimethylocta-2,6-dien-1-ol

Traditional Name

geraniol

CAS Registry Number

106-25-2

SMILES

CC(C)=CCC\C(C)=C\CO

InChI Identifier

InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+

InChI Key

GLZPCOQZEFWAFX-JXMROGBWSA-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
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:17447 )
monoterpenoid (CHEBI:17447 )
3,7-dimethylocta-2,6-dien-1-ol (CHEBI:17447 )
Acyclic monoterpenoids (C01500 )
Linear monoterpenes (C01500 )
Acyclic monoterpenoids (LMPR0102010016 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	1.37 g/L	ALOGPS
logP	2.89	ALOGPS
logP	2.5	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	16.33	ChemAxon
pKa (Strongest Basic)	-2.2	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	51.18 m³·mol⁻¹	ChemAxon
Polarizability	19.67 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 - GC-MS (1 TMS)	splash10-002f-9800000000-16b748da465c428492a4	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-9000000000-25934c23f4bc9ba87142	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-9000000000-a4d79e7813b94cf0d54b	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-9100000000-3a5359aae818f9966cbd	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kf-9200000000-4a8a23071f388f446451	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-9100000000-f24e92e3c3efdc35a606	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-9100000000-d8e4f64753ef594f6d40	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-9000000000-2bce8c0905dd12aa5dac	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-002f-9800000000-16b748da465c428492a4	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0006-4900000000-7e43c8601ed65028cae5	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014u-9300000000-c85bc4c928fbf7d824e8	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-030c-9520000000-69b7fbbb25764f7b612e	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, negative	splash10-0a4i-1900000000-710389d2548f45d60502	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 4V, positive	splash10-001r-9500000000-d864036a8f8b4cdb20ae	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 5V, positive	splash10-001r-9400000000-e3661fd0b608943d6b6c	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 7V, positive	splash10-001i-9200000000-d748b4cd92b7c69ffee3	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 10V, positive	splash10-001i-9100000000-b6abc8d3af3aa99879b4	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 15V, positive	splash10-001i-9000000000-710e0ba546f9b86b8e40	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 17V, positive	splash10-001i-9000000000-4cc179896d0516270659	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 20V, positive	splash10-001i-9000000000-7f3a48636d9da2cda821	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 23V, positive	splash10-001i-9000000000-4b196d3d8e84ecd0e9f3	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 25V, positive	splash10-003r-9000000000-718f1d4e975f4b2446d1	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 27V, positive	splash10-003u-9000000000-2e43acc8a377504a4329	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 30V, positive	splash10-005c-9000000000-fe7ffaf2c7e121c33b7c	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 33V, positive	splash10-005c-9000000000-467c307d1f0822b86ea0	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 35V, positive	splash10-005c-9000000000-5939202301ea6107df2c	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 40V, positive	splash10-002f-9000000000-0e13687577d30f6265cc	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 45V, positive	splash10-0f96-9000000000-e478c8b2587c1134117d	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-000i-1900000000-5f3fc91bdf843e40a266	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-000i-1900000000-ab16b7d86a06d659d4f3	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-000i-3900000000-4dd10bbea41237cba535	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-1900000000-3d437630e5bec67a7e07	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-8900000000-0e505c85cec6344cab5c	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9100000000-c7400df359a9559bd594	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-113756054eed13d33ee4	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-0900000000-dea43b41c5b791cef9d2	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-9800000000-c028a2bd655026094251	2016-08-03	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-014l-9100000000-f59382e51acd0b540204	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2014-09-23	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Saliva

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

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal		Chondrus crispus	FooDB	Manually Annotated
Animal		Laminaria	FooDB	Manually Annotated
Animal		Haliotis	FooDB	Manually Annotated
Animal		Strombidae	FooDB	Manually Annotated
Animal		Clupea harengus harengus	FooDB	Manually Annotated
Animal		Undaria pinnatifida	FooDB	Manually Annotated
Animal		Peprilus triacanthus	FooDB	Manually Annotated
Animal		Rhodophyta	FooDB	Manually Annotated
Animal		Myoxocephalus	FooDB	Manually Annotated
Animal		Eucheuma	FooDB	Manually Annotated
Animal		Saccharina japonica	FooDB	Manually Annotated
Animal		Spirulina	FooDB	Manually Annotated
Animal		Lota lota	FooDB	Manually Annotated
Animal		Porphyra umbilicalis	FooDB	Manually Annotated
Food			FooDB	D. KOMES et al. Study of phenolic and volatile composition of white wine during fermentation. Vitis 46 (2), 77-84 (2007)
Food			FooDB	26083035
Food			FooDB	Beer in Health and Disease Prevention. Edited by Victor R. Preedy. ISBN 978-0-12-373891-2
Plant		Abelmoschus esculentus	FooDB	Manually Annotated
Plant		Morus nigra	FooDB	Manually Annotated
Plant		Moringa oleifera	FooDB	Manually Annotated
Plant	Fruit	Laurus nobilis	FooDB	DUKE
Plant		Helianthus annuus	FooDB	Manually Annotated
Plant		Vigna angularis	FooDB	Manually Annotated
Plant		Pinus edulis	FooDB	Manually Annotated
Plant		Passiflora edulis	FooDB	Manually Annotated
Plant		Opuntia macrorhiza	FooDB	Manually Annotated
Plant		Cucurbita pepo var. clypeata	FooDB	Manually Annotated
Plant		Pisum sativum	FooDB	Manually Annotated
Plant		Manilkara zapota	FooDB	Manually Annotated
Plant	Plant	Thymus vulgaris	FooDB	DUKE
Plant		Sambucus nigra	FooDB	Manually Annotated
Plant		Corylus	FooDB	Manually Annotated
Plant	Fruit	Rubus	FooDB	Dimitris N. Georgilopoulos and Annie N. Gallois. Volatile flavour compounds in heated blackberry juices. Z LebensmUnters Forsch (1987) 185:299-306
Plant		Malus	FooDB	Manually Annotated
Plant		Juglans	FooDB	Manually Annotated
Plant		Allium cepa	FooDB	Manually Annotated
Plant		Illicium verum	FooDB	Manually Annotated
Plant	Leaves	Camellia sinensis	FooDB	DUKE
Plant		Chamaemelum nobile	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant	Plant	Solanum tuberosum	FooDB	DUKE
Plant		Auricularia auricula-judae	FooDB	Manually Annotated
Plant		Attalea speciosa	FooDB	Manually Annotated
Plant	Plant	Rosmarinus officinalis	FooDB	DUKE
Plant	Essential oil	Origanum majorana	FooDB	DUKE
Plant		Juglans ailanthifolia	FooDB	Manually Annotated
Plant		Hippophae rhamnoides	FooDB	Manually Annotated
Plant		Spinacia oleracea	FooDB	Manually Annotated
Plant		Polygonum alpinum	FooDB	Manually Annotated
Plant		Brassica juncea	FooDB	Manually Annotated
Plant		Carica papaya	FooDB	Manually Annotated
Plant		Pediomelum esculentum	FooDB	Manually Annotated
Plant		Actinidia chinensis	FooDB	Manually Annotated
Plant	Leaves	Mentha spicata	FooDB	DUKE
Plant		Auricularia polytricha	FooDB	Manually Annotated
Plant	Plant	Malus pumila	FooDB	DUKE
Plant		Camellia oleifera	FooDB	Manually Annotated
Plant	Fruit	Coriandrum sativum	FooDB	DUKE
Plant		Chrysanthemum coronarium	FooDB	Manually Annotated
Plant		Eleocharis dulcis	FooDB	Manually Annotated
Plant	Shoot	Melissa officinalis	FooDB	DUKE
Plant		Pimenta dioica	FooDB	Manually Annotated
Plant		Medicago sativa	FooDB	Manually Annotated
Plant		Vigna mungo	FooDB	Manually Annotated
Plant	Essential oil	Prunus armeniaca	FooDB	DUKE
Plant		Hibiscus sabdariffa	FooDB	Manually Annotated
Plant		Rubus arcticus	FooDB	Manually Annotated
Plant		Agaricus bisporus	FooDB	Manually Annotated
Plant		Prunus persica	FooDB	Manually Annotated
Plant		Cajanus cajan	FooDB	Manually Annotated
Plant		Rumex articus	FooDB	Manually Annotated
Plant		Armoracia rusticana	FooDB	Manually Annotated
Plant	Seed	Anethum graveolens	FooDB	DUKE
Plant	Fruit	Citrus sinensis	FooDB	DUKE
Plant	Fruit	Vaccinium corymbosum	FooDB	Timo Hirvi and Erkki Honkanen. The arome of blueberries. J. Sci. Food Agric. 1983, 34, 992-998. DOI: 10.1002/jsfa.2740340916
Plant		Benincasa hispida	FooDB	Manually Annotated
Plant		Brassica oleracea var. gongylodes	FooDB	Manually Annotated
Plant		Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant		Canarium ovatum	FooDB	Manually Annotated
Plant	Fruit	Cucumis sativus	FooDB	Ancheng Zhou and Roger F. McFeeters. Volatile Compounds in Cucumbers Fermented in Low-Salt Conditions. J. Agric. Food Chem. 1998, 46, 2117-2122. J. Agric. Food Chem. 1998, 46, 2117-2122
Plant		Ribes aureum var. villosum	FooDB	Manually Annotated
Plant		Brassica oleracea var. gemmifera	FooDB	Manually Annotated
Plant		Phoenix dactylifera	FooDB	Manually Annotated
Plant		Vaccinium macrocarpon	FooDB	Manually Annotated
Plant		Prunus cerasus	FooDB	Manually Annotated
Plant		Arctium lappa	FooDB	Manually Annotated
Plant		Juglans cinerea	FooDB	Manually Annotated
Plant		Artocarpus altilis	FooDB	Manually Annotated
Plant		Eruca vesicaria ssp. sativa	FooDB	Manually Annotated
Plant		Citrus x paradisi	FooDB	Manually Annotated
Plant	Leaf essential oil	Camellia sinensis	FooDB	DUKE
Plant		Ficus carica	FooDB	Manually Annotated
Plant		Cynara scolymus	FooDB	Manually Annotated
Plant		Vigna unguiculata	FooDB	Manually Annotated
Plant		Lentinus edodes	FooDB	Manually Annotated
Plant		Psidium cattleianum	FooDB	Manually Annotated
Plant		Cyathea	FooDB	Manually Annotated
Plant		Metroxylon sagu	FooDB	Manually Annotated
Plant		Vitis rotundifolia	FooDB	Manually Annotated
Plant		Brosimum alicastrum	FooDB	Manually Annotated
Plant	Essential oil	Citrus reticulata	FooDB	DUKE
Plant		Beta vulgaris var. rubra	FooDB	Manually Annotated
Plant		Lepidium sativum	FooDB	Manually Annotated
Plant		Castanea mollissima	FooDB	Manually Annotated
Plant		Helianthus tuberosus	FooDB	Manually Annotated
Plant		Morus	FooDB	Manually Annotated
Plant		Grifola frondosa	FooDB	Manually Annotated
Plant		Phytolacca americana	FooDB	Manually Annotated
Plant		Vitis labrusca	FooDB	Manually Annotated
Plant	Essential oil	Juglans nigra	FooDB	DUKE
Plant		Artemisia vulgaris	FooDB	Manually Annotated
Plant		Tetragonia tetragonioides	FooDB	Manually Annotated
Plant		Cucumis metuliferus	FooDB	Manually Annotated
Plant		Nephelium lappaceum	FooDB	Manually Annotated
Plant		Myrica	FooDB	Manually Annotated
Plant		Corylus avellana	FooDB	Manually Annotated
Plant		Juglans regia	FooDB	Manually Annotated
Plant		Castanea crenata	FooDB	Manually Annotated
Plant		Litchi chinensis	FooDB	Manually Annotated
Plant		Quercus	FooDB	Manually Annotated
Plant		Trigonella foenum-graecum	FooDB	Manually Annotated
Plant		Vaccinium angustifolium	FooDB	Manually Annotated
Plant		Physalis	FooDB	Manually Annotated
Plant		Malpighia emarginata	FooDB	Manually Annotated
Plant		Brassica oleracea var. sabauda	FooDB	Manually Annotated
Plant	Essential oil	Ocimum basilicum	FooDB	DUKE
Plant		Brassica napus	FooDB	Manually Annotated
Plant		Thelesperma	FooDB	Manually Annotated
Plant		Asparagus officinalis	FooDB	Manually Annotated
Plant		Citrus aurantiifolia	FooDB	Manually Annotated
Plant		Pimpinella anisum	FooDB	Manually Annotated
Plant		Chamerion angustifolium	FooDB	Manually Annotated
Plant		Lactuca sativa	FooDB	Manually Annotated
Plant		Vaccinium elliottii	FooDB	Manually Annotated
Plant		Eragrostis tef	FooDB	Manually Annotated
Plant		Ziziphus zizyphus	FooDB	Manually Annotated
Plant		Dimocarpus longan	FooDB	Manually Annotated
Plant		Salvia hispanica	FooDB	Manually Annotated
Plant		Pistacia vera	FooDB	Manually Annotated
Plant		Vitellaria paradoxa	FooDB	Manually Annotated
Plant		Punica granatum	FooDB	Manually Annotated
Plant		Pangium edule	FooDB	Manually Annotated
Plant		Cynara cardunculus	FooDB	Manually Annotated
Plant		Allium	FooDB	Manually Annotated
Plant		Brassica oleracea var. viridis	FooDB	Manually Annotated
Plant		Gossypium	FooDB	Manually Annotated
Plant		Agave	FooDB	Manually Annotated
Plant		Diospyros	FooDB	Manually Annotated
Plant		Hedysarum alpinum	FooDB	Manually Annotated
Plant	Plant	Matricaria recutita	FooDB	DUKE
Plant		Vigna aconitifolia	FooDB	Manually Annotated
Plant		Amaranthus	FooDB	Manually Annotated
Plant		Beta vulgaris	FooDB	Manually Annotated
Plant		Mammea americana	FooDB	Manually Annotated
Plant		Annona squamosa	FooDB	Manually Annotated
Plant		Cucumis sativus	FooDB	Manually Annotated
Plant		Brassica alboglabra	FooDB	Manually Annotated
Plant		Vitis	FooDB	Manually Annotated
Plant		Apium graveolens var. dulce	FooDB	Manually Annotated
Plant	Bulb	Allium sativum l. var. sativum	FooDB	DUKE
Plant		Xanthosoma sagittifolium	FooDB	Manually Annotated
Plant	Root	Levisticum officinale	FooDB	DUKE
Plant		Basella alba	FooDB	Manually Annotated
Plant		Carya illinoinensis	FooDB	Manually Annotated
Plant		Citrus latifolia	FooDB	Manually Annotated
Plant		Cinnamomum aromaticum	FooDB	Manually Annotated
Plant		Capsicum baccatum var. baccatum	FooDB	Manually Annotated
Plant		Byrsonima crassifolia	FooDB	Manually Annotated
Plant	Fruit	Ribes nigrum	FooDB	DUKE
Plant		Ribes rubrum	FooDB	Manually Annotated
Plant		Mentha arvensis	FooDB	Manually Annotated
Plant		Capsicum pubescens	FooDB	Manually Annotated
Plant		Solanum lycopersicum var. cerasiforme	FooDB	Manually Annotated
Plant		Crateva religiosa	FooDB	Manually Annotated
Plant		Brassica rapa var. chinensis	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Portulaca oleracea	FooDB	Manually Annotated
Plant		Ipomoea batatas	FooDB	Manually Annotated
Plant		Vitis aestivalis	FooDB	Manually Annotated
Plant		Eugenia javanica	FooDB	Manually Annotated
Plant		Pastinaca sativa	FooDB	Manually Annotated
Plant		Cucurbita maxima	FooDB	Manually Annotated
Plant		Chenopodium album	FooDB	Manually Annotated
Plant		Psophocarpus tetragonolobus	FooDB	Manually Annotated
Plant		Vaccinium stamineum	FooDB	Manually Annotated
Plant		Allium ampeloprasum	FooDB	Manually Annotated
Plant		Brassica oleracea	FooDB	Manually Annotated
Plant		Sechium edule	FooDB	Manually Annotated
Plant		Lactuca sativa l. var. longifolia	FooDB	Manually Annotated
Plant	Juice	Rubus	FooDB	Dimitris N. Georgilopoulos and Annie N. Gallois. Aroma compounds of fresh blackberries (Rubus laciniata L.) Zeitschrift fur Lebensmittel-Untersuchung und Forschung, 1987, 184(5), 374-380. https://link.springer.com/content/pdf/10.1007/BF01126660.pdf
Plant		Grataegosorbus mitschurinii	FooDB	Manually Annotated
Plant		Diospyros virginiana	FooDB	Manually Annotated
Plant		Origanum x majoricum	FooDB	Manually Annotated
Plant		Rubus x loganobaccus	FooDB	Manually Annotated
Plant		Taraxacum officinale	FooDB	Manually Annotated
Plant	Fruit juice	Citrullus lanatus	FooDB	DUKE
Plant		Tragopogon porrifolius	FooDB	Manually Annotated
Plant		Curcuma longa	FooDB	Manually Annotated
Plant		Ananas comosus	FooDB	Manually Annotated
Plant		Rumex	FooDB	Manually Annotated
Plant		Allium ascalonicum	FooDB	Manually Annotated
Plant		Rubus chamaemorus	FooDB	Manually Annotated
Plant	Fruit	Citrus reticulata	FooDB	DUKE
Plant		Persea americana	FooDB	Manually Annotated
Plant		Eugenia uniflora	FooDB	Manually Annotated
Plant		Citrullus lanatus var. fistulosus	FooDB	Manually Annotated
Plant		Amelanchier alnifolia	FooDB	Manually Annotated
Plant		Annona reticulata	FooDB	Manually Annotated
Plant		Chenopodium quinoa	FooDB	Manually Annotated
Plant		Cichorium intybus	FooDB	Manually Annotated
Plant		Sesbania bispinosa	FooDB	Manually Annotated
Plant		Brassica oleracea var. botrytis	FooDB	Manually Annotated
Plant	Leaves	Ribes nigrum	FooDB	DUKE
Plant		Cucumis melo	FooDB	Manually Annotated
Plant		Glycine max	FooDB	Manually Annotated
Plant		Vitis	FooDB	PhytoHub
Plant		Ribes x nidigrolaria	FooDB	Manually Annotated
Plant		Garcinia mangostana	FooDB	Manually Annotated
Plant		Corchorus olitorius	FooDB	Manually Annotated
Plant		Litchi chinensis	FooDB	PhytoHub
Plant		Dioscorea pentaphylla	FooDB	Manually Annotated
Plant		Lathyrus sativus	FooDB	Manually Annotated
Plant		Allium tuberosum	FooDB	Manually Annotated
Plant	Plant	Ocimum basilicum	FooDB	DUKE
Plant		Petasites japonicus	FooDB	Manually Annotated
Plant		Mentha x piperita	FooDB	Manually Annotated
Plant		Gaylussacia baccata	FooDB	Manually Annotated
Plant	Shoot essent. oil	Artemisia dracunculus	FooDB	DUKE
Plant		Prunus tomentosa	FooDB	Manually Annotated
Plant		Maranta arundinacea	FooDB	Manually Annotated
Plant	Fruit essential oil	Elettaria cardamomum	FooDB	DUKE
Plant		Macadamia	FooDB	Manually Annotated
Plant		Matteuccia struthiopteris	FooDB	Manually Annotated
Plant		Cucurbita moschata	FooDB	Manually Annotated
Plant		Capsicum annuum var. annuum	FooDB	Manually Annotated
Plant		Sesamum orientale	FooDB	Manually Annotated
Plant		Apium graveolens var. rapaceum	FooDB	Manually Annotated
Plant		Papaver	FooDB	Manually Annotated
Plant		Vaccinium myrtilloides	FooDB	Manually Annotated
Plant		Rosa	FooDB	Manually Annotated
Plant	Essence	Malus pumila	FooDB	Robert A. Flath, Dale Robert. Black, Dante G. Guadagni, William H. McFadden, and Thomas H. Schultz. Identification and Organoleptic Evaluation of Compounds in Delicious Apple Essence. J. Agric. Food Chem., 1967, 15 (1), pp 29-35. DOI: 10.1021/jf60149a032
Plant		Nelumbo	FooDB	Manually Annotated
Plant	Plant	Elettaria cardamomum	FooDB	DUKE
Plant		Brassica oleracea var. conica	FooDB	Manually Annotated
Plant	Fruit juice	Vaccinium myrtillus	FooDB	DUKE
Plant		Annona cherimola	FooDB	Manually Annotated
Plant		Brassica rapa var. pekinensis	FooDB	Manually Annotated
Plant		Brassica rapa	FooDB	Manually Annotated
Plant		Lippia graveolens	FooDB	Manually Annotated
Plant		Prunus	FooDB	Manually Annotated
Plant	Fruit	Vitis vinifera	FooDB	DUKE
Plant		Capparis spinosa	FooDB	Manually Annotated
Plant		Lens culinaris	FooDB	Manually Annotated
Plant		Vaccinium deliciosum	FooDB	Manually Annotated
Plant	Bark	Cinnamomum verum	FooDB	DUKE
Plant		Phaseolus lunatus	FooDB	Manually Annotated
Plant		Linum usitatissimum	FooDB	Manually Annotated
Plant		Artocarpus heterophyllus	FooDB	Manually Annotated
Plant		Prunus virginiana	FooDB	Manually Annotated
Plant		Musa acuminata	FooDB	Manually Annotated
Plant		Carum carvi	FooDB	Manually Annotated
Plant		Prunus domestica	FooDB	Manually Annotated
Plant		Vigna unguiculata ssp. unguiculata	FooDB	Manually Annotated
Plant		Macadamia tetraphylla	FooDB	Manually Annotated
Plant		Phyllostachys edulis	FooDB	Manually Annotated
Plant		Lagenaria siceraria	FooDB	Manually Annotated
Plant	Leaves	Petroselinum crispum	FooDB	DUKE
Plant		Allium schoenoprasum	FooDB	Manually Annotated
Plant		Averrhoa carambola	FooDB	Manually Annotated
Plant		Carissa macrocarpa	FooDB	Manually Annotated
Plant		Brassica rapa var. rapa	FooDB	Manually Annotated
Plant	Essential oil	Tamarindus indica	FooDB	DUKE
Plant	Flower	Tilia	FooDB	DUKE
Plant	Essential oil	Myristica fragrans	FooDB	DUKE
Plant		Sorbus aucuparia	FooDB	Manually Annotated
Plant		Nelumbo nucifera	FooDB	Manually Annotated
Plant		Bertholletia excelsa	FooDB	Manually Annotated
Plant	Juice	Rubus	FooDB	Hans-Ulrich Humpf and Peter Schreier. Bound aroma compounds from the fruit and the leaves of blackberry (Rubus laciniata L.) J. Agrie. FoodChem. 1991, 39. 1830-1832 https://pubs.acs.org/doi/pdf/10.1021/jf00010a028
Plant		Brassica oleracea var. costata	FooDB	Manually Annotated
Plant		Panax	FooDB	Manually Annotated
Plant		Ceratonia siliqua	FooDB	Manually Annotated
Plant		Solanum lycopersicum var. lycopersicum	FooDB	Manually Annotated
Plant		Carthamus tinctorius	FooDB	Manually Annotated
Plant		Luffa aegyptiaca	FooDB	Manually Annotated
Plant	Leaves		FooDB	DUKE
Plant		Anacardium occidentale	FooDB	Manually Annotated
Plant		Cicer arietinum	FooDB	Manually Annotated
Plant		Rubus occidentalis	FooDB	Manually Annotated
Plant		Vigna umbellata	FooDB	Manually Annotated
Plant	Leaves		FooDB	DUKE
Plant		Allium fistulosum	FooDB	Manually Annotated
Plant		Capsicum	FooDB	Manually Annotated
Plant		Vaccinium alaskaense	FooDB	Manually Annotated
Plant	Leaf essential oil	Vitis vinifera	FooDB	DUKE
Plant		Lupinus	FooDB	Manually Annotated
Plant		Tilia cordata	FooDB	Manually Annotated
Plant		Prunus persica var. nucipersica	FooDB	Manually Annotated
Plant		Eriobotrya japonica	FooDB	Manually Annotated
Plant		Durio zibethinus	FooDB	Manually Annotated
Plant	Root	Daucus carota ssp. sativus	FooDB	DUKE
Plant		Phaseolus vulgaris	FooDB	Manually Annotated
Plant		Brassica napus var. pabularia	FooDB	Manually Annotated
Plant		Oenothera biennis	FooDB	Manually Annotated
Plant		Theobroma cacao	FooDB	Manually Annotated
Plant		Diospyros kaki	FooDB	Manually Annotated
Plant		Ribes glandulosum	FooDB	Manually Annotated
Plant		Virola surinamensis	FooDB	Manually Annotated
Plant		Verbena officinalis	FooDB	Manually Annotated
Plant	Leaves	Rubus	FooDB	Hans-Ulrich Humpf and Peter Schreier. Bound aroma compounds from the fruit and the leaves of blackberry (Rubus laciniata L.) J. Agrie. FoodChem. 1991, 39. 1830-1832 https://pubs.acs.org/doi/pdf/10.1021/jf00010a028
Plant	Flower	Prunus dulcis	FooDB	DUKE
Plant		Rumex acetosa	FooDB	Manually Annotated
Plant		Syzygium aromaticum	FooDB	Manually Annotated
Plant		Vaccinium oxycoccos	FooDB	Manually Annotated
Plant		Brassica oleracea var. capitata	FooDB	Manually Annotated
Plant		Pyrus pyrifolia	FooDB	Manually Annotated
Plant		Vicia faba	FooDB	Manually Annotated
Plant		Vaccinium parvifolium	FooDB	Manually Annotated
Plant		Aloysia triphylla	FooDB	Manually Annotated
Plant		Capsicum chinense	FooDB	Manually Annotated
Plant		Theobroma grandiflorum	FooDB	Manually Annotated
Plant		Vaccinium reticulatum	FooDB	Manually Annotated
Plant		Solanum quitoense	FooDB	Manually Annotated
Plant		Ginkgo biloba	FooDB	Manually Annotated
Plant		Capsicum annuum	FooDB	Manually Annotated
Plant	Plant	Satureja hortensis	FooDB	DUKE
Plant		Vigna unguiculata ssp. cylindrica	FooDB	Manually Annotated
Plant		Flammulina velutipes	FooDB	Manually Annotated
Plant	Essential oil	Foeniculum vulgare	FooDB	DUKE
Plant		Citrus japonica	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant	Fruit	Vaccinium myrtillus	FooDB	Timo Hirvi and Erkki Honkanen. The arome of blueberries. J. Sci. Food Agric. 1983, 34, 992-998. DOI: 10.1002/jsfa.2740340916
Plant		Prunus avium	FooDB	Manually Annotated
Plant		Perideridia oregana	FooDB	Manually Annotated
Plant		Piper nigrum	FooDB	Manually Annotated
Plant		Vaccinium arboreum	FooDB	Manually Annotated
Plant		Pouteria sapota	FooDB	Manually Annotated
Plant		Wasabia japonica	FooDB	Manually Annotated
Plant	Shoot	Mentha spicata	FooDB	DUKE
Plant		Viburnum edule	FooDB	Manually Annotated
Plant	Leaf essential oil		FooDB	DUKE
Plant	Plant	Origanum vulgare	FooDB	DUKE
Plant		Dioscorea	FooDB	Manually Annotated
Plant		Momordica charantia	FooDB	Manually Annotated
Plant		Brassica oleracea var. italica	FooDB	Manually Annotated
Plant	Leaf essential oil		FooDB	DUKE
Plant		Vaccinium uliginosum	FooDB	Manually Annotated
Plant		Solanum melongena	FooDB	Manually Annotated
Plant		Castanea	FooDB	Manually Annotated
Plant		Rubus ursinus x idaeus	FooDB	Manually Annotated
Plant		Cirsium	FooDB	Manually Annotated
Plant	Plant	Cymbopogon citratus	FooDB	DUKE
Plant		Pleurotus ostreatus	FooDB	Manually Annotated
Plant		Opuntia	FooDB	Manually Annotated
Plant		Anthriscus cerefolium	FooDB	Manually Annotated
Plant		Apium graveolens	FooDB	Manually Annotated
Plant		Raphanus sativus var. sativus	FooDB	Manually Annotated
Plant		Colocasia esculenta	FooDB	Manually Annotated
Plant		Prunus persica var. persica	FooDB	Manually Annotated
Plant	Rhizome	Zingiber officinale	FooDB	DUKE
Plant		Nuphar lutea	FooDB	Manually Annotated
Plant		Lupinus albus	FooDB	Manually Annotated
Plant	Plant	Satureja montana	FooDB	DUKE
Plant		Pachyrhizus erosus	FooDB	Manually Annotated
Plant		Cichorium endivia	FooDB	Manually Annotated
Plant	Leaves		FooDB	DUKE
Plant		Cinnamomum	FooDB	Manually Annotated
Plant		Elaeis	FooDB	Manually Annotated
Plant		Ribes uva-crispa	FooDB	Manually Annotated
Plant		Feijoa sellowiana	FooDB	Manually Annotated
Plant		Dysphania ambrosioides	FooDB	Manually Annotated
Plant		Raphanus sativus var. niger	FooDB	Manually Annotated
Plant	Shoot	Origanum onites	FooDB	DUKE
Plant		Photinia melanocarpa	FooDB	Manually Annotated
Plant		Rheum rhabarbarum	FooDB	Manually Annotated
Plant		Vaccinium	FooDB	Manually Annotated
Plant		Lablab purpureus	FooDB	Manually Annotated
Plant		Cydonia oblonga	FooDB	Manually Annotated
Plant		Citrus maxima	FooDB	Manually Annotated
Plant		Syzygium jambos	FooDB	Manually Annotated
Plant		Annona muricata	FooDB	Manually Annotated
Plant		Salix pulchra	FooDB	Manually Annotated
Plant		Castanea sativa	FooDB	Manually Annotated
Plant	Flower	Mangifera indica	FooDB	DUKE
Plant		Cucurbita	FooDB	Manually Annotated
Plant		Fagus	FooDB	Manually Annotated
Plant		Opuntia cochenillifera	FooDB	Manually Annotated
Plant		Vaccinium ovatum	FooDB	Manually Annotated
Plant		Cocos nucifera	FooDB	Manually Annotated
Plant		Phaseolus coccineus	FooDB	Manually Annotated
Plant		Thymus pulegioides	FooDB	Manually Annotated
Plant		Mespilus germanica	FooDB	Manually Annotated
Plant	Essential oil	Thymus vulgaris	FooDB	DUKE
Plant		Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant		Brassica rapa var. perviridis	FooDB	Manually Annotated
Plant		Psidium guajava	FooDB	Manually Annotated
Plant		Mentha aquatica	FooDB	Manually Annotated
Plant		Salvia elegans	FooDB	Manually Annotated
Plant		Mentha	FooDB	Manually Annotated
Plant		Olea europaea	FooDB	Manually Annotated
Plant		Sagittaria latifolia	FooDB	Manually Annotated
Plant		Sambucus	FooDB	Manually Annotated
Plant		Pinus	FooDB	Manually Annotated
Plant		Syzygium cumini	FooDB	Manually Annotated
Plant		Tilia tomentosa	FooDB	Manually Annotated
Plant		Typha angustifolia	FooDB	Manually Annotated
Plant	Flower	Hyssopus officinalis	FooDB	DUKE
Plant		Vaccinium vitis-idaea	FooDB	Manually Annotated
Plant		Empetrum nigrum	FooDB	Manually Annotated
Plant	Essential oil	Citrus limon	FooDB	DUKE
Plant		Valerianella locusta	FooDB	Manually Annotated
Plant		Myrica rubra	FooDB	Manually Annotated
Plant	Leaf essential oil		FooDB	DUKE
Plant	Fruit	Rubus idaeus	FooDB	DUKE
Plant	Fruit	Vaccinium corymbosum	FooDB	DUKE
Plant		Vaccinium angustifolium x vaccinium corymbosum	FooDB	Manually Annotated
Plant		Sisymbrium	FooDB	Manually Annotated
Plant		Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	Manually Annotated
Plant		Vanilla	FooDB	Manually Annotated
Plant		Raphanus sativus	FooDB	Manually Annotated
Plant		Borago officinalis	FooDB	Manually Annotated
Plant		Vigna radiata	FooDB	Manually Annotated
Plant	Essential oil	Coriandrum sativum	FooDB	DUKE
Plant		Carya	FooDB	Manually Annotated
Plant		Manihot esculenta	FooDB	Manually Annotated
Plant		Physalis philadelphica var. immaculata	FooDB	Manually Annotated
Plant		Beta vulgaris ssp. cicla	FooDB	Manually Annotated
Plant		Scorzonera hispanica	FooDB	Manually Annotated
Plant	Silk stigma style	Crocus sativus	FooDB	DUKE
Plant		Vigna unguiculata ssp. sesquipedalis	FooDB	Manually Annotated
Plant		Angelica keiskei	FooDB	Manually Annotated
Plant		Musa x paradisiaca	FooDB	Manually Annotated
Plant		Ipomoea aquatica	FooDB	Manually Annotated
Plant	Leaves	Hyssopus officinalis	FooDB	DUKE
Plant	Root	Daucus carota	FooDB	DUKE
Plant		Cuminum cyminum	FooDB	Manually Annotated
Plant		Rubus spectabilis	FooDB	Manually Annotated
Plant		Allium sativum	FooDB	Manually Annotated
Plant		Arachis hypogaea	FooDB	Manually Annotated
Plant		Fragaria x ananassa	FooDB	Manually Annotated
Plant		Cantharellus cibarius	FooDB	Manually Annotated
Plant		Pyrus communis	FooDB	Manually Annotated
Plant		Sinapis alba	FooDB	Manually Annotated
Plant	Plant	Salvia officinalis	FooDB	DUKE
Plant		Solanum lycopersicum	FooDB	Manually Annotated
Plant		Apium graveolens var. secalinum	FooDB	Manually Annotated
Plant		Brassica ruvo	FooDB	Manually Annotated

Source Type	Activity	Data Source	Reference
Not Available	Neurodevelopment effects	U.S. Environmental Protection Agency	CompTox
Drugs	Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Not Specified	Normal	HMDB	24421258

External Links

HMDB ID

HMDB0035155

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

Geraniol

METLIN ID

Not Available

PubChem Compound

637566

PDB ID

Not Available

ChEBI ID

17447

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 Geraniol (MMDBc0033644)

MOL for #<Metabolite:0x00007fdb71d45cc0>

3D MOL for #<Metabolite:0x00007fdb71d45cc0>

3D SDF for #<Metabolite:0x00007fdb71d45cc0>

3D-SDF for #<Metabolite:0x00007fdb71d45cc0>

PDB for #<Metabolite:0x00007fdb71d45cc0>

3D PDB for #<Metabolite:0x00007fdb71d45cc0>

SMILES for #<Metabolite:0x00007fdb71d45cc0>

INCHI for #<Metabolite:0x00007fdb71d45cc0>

Structure for #<Metabolite:0x00007fdb71d45cc0>

3D Structure for #<Metabolite:0x00007fdb71d45cc0>