precursor

Showing entry for Geraniol

Identification

PhytoHub ID
PHUB000044
Name
Geraniol
Systematic Name
Not Available
Synonyms
  • Geraniol-beta
  • Lemonol
CAS Number
Not Available
Average Mass
154.253
Monoisotopic Mass
154.1357652
Chemical Formula
C10H18O
IUPAC Name
(2E)-3,7-dimethylocta-2,6-dien-1-ol
InChI Key
GLZPCOQZEFWAFX-JXMROGBWSA-N
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+
SMILES
CC(C)=CCC\C(C)=C\CO
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.37e+00 g/l
LogS (ALOGPS)
-2.05
LogP (ALOGPS)
2.89
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
20.23
Refractivity
51.1821
Polarizability
19.385257533607376
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.2170474067293595
pKa (strongest acidic)
16.330024218725743
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Acyclic monoterpenoids
Alternative Parent Names
["Fatty alcohols", "Hydrocarbon derivatives", "Primary alcohols"]
External Descriptor Annotations
["3,7-dimethylocta-2,6-dien-1-ol", "Acyclic monoterpenoids", "Linear monoterpenes", "monoterpenoid", "primary alcohol"]
Substituent Names
["Acyclic monoterpenoid", "Alcohol", "Aliphatic acyclic compound", "Fatty acyl", "Fatty alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
GC-MSGC-MSNot AvailableNot AvailableNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6MpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=JEOL JMS-01-SG-2positiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6MpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=JEOL JMS-D-300positiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80positiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6MpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
GC-MSGC-MSNot AvailableNot AvailableNot AvailableView Spectrum
GC-MSGC-EI-TOFinstrument=Leco Pegasus IVpositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC(C)=CCC/C(C)=C/CO[Si](C)(C)C)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
LC-MS/MSn/aadduct_type [M-H-H2O]- original_collision_energy 35 % nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan LTQnegative10VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 4 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive4VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 5 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive5VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 7 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive7VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 10 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive10VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 15 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive15VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 17 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive17VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 20 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive20VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 23 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive23VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 25 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive25VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 27 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive27VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 30 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive30VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 33 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive33VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 35 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive35VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 40 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive40VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 45 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive45VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-H2O]+ original_collision_energy 5 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive1VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-H2O]+ original_collision_energy 6 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive1VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-H2O]+ original_collision_energy 8 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive2VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow
LicheeFruit, Tropical fruits PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Geraniol 8-carboxygeraniolNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H16O3184.109944375
Geraniol Hildebrand's acidsNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H14O4198.089208931
Geraniol 3-hydroxycitronelic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H18O3186.12559444
Geraniol Geranic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H16O2168.115029755
Geraniol 8-hydroxygeraniolNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H18O2170.13067982

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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