precursor

Showing entry for Cuminaldehyde

Identification

PhytoHub ID
PHUB000038
Name
Cuminaldehyde
Systematic Name
Not Available
Synonyms
  • Cumaldehyde
  • Cuminal
CAS Number
Not Available
Average Mass
148.205
Monoisotopic Mass
148.088815006
Chemical Formula
C10H12O
IUPAC Name
4-(propan-2-yl)benzaldehyde
InChI Key
WTWBUQJHJGUZCY-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
SMILES
[H]C(=O)C1=CC=C(C=C1)C(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.46e-01 g/l
LogS (ALOGPS)
-3.01
LogP (ALOGPS)
2.73
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
17.07
Refractivity
46.8328
Polarizability
17.054462591504432
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-7.10346927497791
pKa (strongest acidic)
Not Available
Number of Rings
1
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
Aromatic monoterpenoids
Alternative Parent Names
["Benzaldehydes", "Benzoyl derivatives", "Cumenes", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Organic oxides", "Phenylpropanes"]
External Descriptor Annotations
["Cyclic monoterpenes", "a small molecule", "benzaldehydes"]
Substituent Names
["Aldehyde", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Aryl-aldehyde", "Benzaldehyde", "Benzenoid", "Benzoyl", "Cumene", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenylpropane"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 4 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive1VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 5 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive1VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 8 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive2VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 11 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive3VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 14 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive4VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 19 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive5VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 23 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive6VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 28 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive8VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 32 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive9VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 38 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive11VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 44 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive13VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 53 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive15VView Spectrum
LC-MS/MSn/aadduct_type [M+H]+ original_collision_energy 35 % nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive10VView Spectrum
LC-MS/MSn/aadduct_type [107.0]+ original_collision_energy 35 % nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive10VView 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
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative20VView Spectrum

Food Sources

NameGroup
CuminHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cuminaldehyde Cuminaldehyde metabolite 3rabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H12O3180.078644246 Publications
Cuminaldehyde Cuminaldehyde metabolite 4rabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H10O4194.057908802 Publications
Cuminaldehyde Cuminaldehyde metabolite 5rabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H14O150.104465071 Publications
Cuminaldehyde Isopropylbenzoic acid (p-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H12O2164.083729626 Publications
Cuminaldehyde 1-Hydroxyisopropylbenzoic acid (p-)rabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H12O3180.078644246 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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