metabolite

Showing entry for Cuminaldehyde metabolite 5

Identification

PhytoHub ID
PHUB000980
Name
Cuminaldehyde metabolite 5
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
150.221
Monoisotopic Mass
150.104465071
Chemical Formula
C10H14O
IUPAC Name
[4-(propan-2-yl)phenyl]methanol
InChI Key
OIGWAXDAPKFNCQ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3
SMILES
CC(C)C1=CC=C(CO)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.51e-01 g/l
LogS (ALOGPS)
-2.36
LogP (ALOGPS)
2.63
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
20.23
Refractivity
47.0647
Polarizability
17.95026483725292
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.7770259982345573
pKa (strongest acidic)
15.049780525298225
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
CuminaldehydeTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Aromatic monoterpenoids
Alternative Parent Names
["Aromatic alcohols", "Benzyl alcohols", "Cumenes", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Phenylpropanes", "Primary alcohols"]
External Descriptor Annotations
["Cyclic monoterpenes", "a small molecule", "benzyl alcohols"]
Substituent Names
["Alcohol", "Aromatic alcohol", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Benzyl alcohol", "Cumene", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenylpropane", "Primary alcohol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
GC-MSEI-Binstrument=HITACHI M-80positiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
GC-MSGC-EI-TOFinstrument=Leco Pegasus IVpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80positiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot 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)C1=CC=C(CO[Si](C)(C)C)C=C1)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/MSNAadduct_type [M+H-H2O]- original_collision_energy NA CannabisDB spectra from MoNa 2020 June Orbitrap GNPSpositiveVView 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 7 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive2VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-H2O]+ original_collision_energy 9 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive2VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-H2O]+ original_collision_energy 10 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive3VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-H2O]+ original_collision_energy 11 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive3VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-H2O]+ original_collision_energy 13 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive3VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-H2O]+ original_collision_energy 15 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive4VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-H2O]+ original_collision_energy 19 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive5VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-H2O]+ original_collision_energy 23 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive6VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-H2O]+ original_collision_energy 29 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive8VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-H2O]+ original_collision_energy 34 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive10VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-H2O]+ original_collision_energy 42 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive12VView Spectrum
LC-MS/MSn/aadduct_type [M+H-H2O]+ original_collision_energy 35 % nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive10VView Spectrum
LC-MS/MSn/aadduct_type [105.0]+ original_collision_energy 35 % nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive10VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-C2H6O]+ original_collision_energy 12 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive3VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-C2H6O]+ original_collision_energy 15 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive4VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-C2H6O]+ original_collision_energy 18 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive5VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-C2H6O]+ original_collision_energy 23 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive6VView 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

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
CuminaldehydeCuminHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cuminaldehyde Cuminaldehyde metabolite 5rabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H14O150.104465071 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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