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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 19:01:38 UTC
Update Date2021-09-23 19:01:38 UTC
HMDB IDHMDB0302599
Secondary Accession NumbersNone
Metabolite Identification
Common Namep-Mentha-1,4-dien-7-al
DescriptionP-mentha-1,4-dien-7-al is a member of the class of compounds known as organic oxides. Organic oxides are organic compounds containing an oxide group. P-mentha-1,4-dien-7-al is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). P-mentha-1,4-dien-7-al can be found in cumin, which makes P-mentha-1,4-dien-7-al a potential biomarker for the consumption of this food product.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC10H14O
Average Molecular Weight150.2176
Monoisotopic Molecular Weight150.10446507
IUPAC Name4-(propan-2-yl)cyclohexa-1,4-diene-1-carbaldehyde
Traditional Name4-isopropylcyclohexa-1,4-diene-1-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC(C)C1=CCC(C=O)=CC1
InChI Identifier
InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,6-8H,4-5H2,1-2H3
InChI KeyNIBUJHLMVJZODW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxides
Sub ClassNot Available
Direct ParentOrganic oxides
Alternative Parents
Substituents
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.92ALOGPS
logP2.19ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.34 m³·mol⁻¹ChemAxon
Polarizability17.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+132.07732859911
AllCCS[M+H-H2O]+127.57632859911
AllCCS[M+Na]+137.48532859911
AllCCS[M+NH4]+136.27432859911
AllCCS[M-H]-135.87232859911
AllCCS[M+Na-2H]-137.33332859911
AllCCS[M+HCOO]-139.00832859911
DeepCCS[M+H]+136.75330932474
DeepCCS[M-H]-133.51530932474
DeepCCS[M-2H]-170.71630932474
DeepCCS[M+Na]+146.04130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Mentha-1,4-dien-7-al 10V, Positive-QTOFsplash10-0udi-1900000000-16a75ad7bf61932312712016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Mentha-1,4-dien-7-al 20V, Positive-QTOFsplash10-0ue9-6900000000-4d2648434cee18cb97b72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Mentha-1,4-dien-7-al 40V, Positive-QTOFsplash10-0uyi-9100000000-a3b221c0d87f272f3baa2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Mentha-1,4-dien-7-al 10V, Negative-QTOFsplash10-0002-0900000000-32f12a78b6966c8c35902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Mentha-1,4-dien-7-al 20V, Negative-QTOFsplash10-0002-0900000000-3348b7852ec6a88e44ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Mentha-1,4-dien-7-al 40V, Negative-QTOFsplash10-015a-4900000000-45d3c218049147682f092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Mentha-1,4-dien-7-al 10V, Positive-QTOFsplash10-0udl-3900000000-89450fbe106c88c25df52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Mentha-1,4-dien-7-al 20V, Positive-QTOFsplash10-0006-9200000000-fecddc70d0d104b6e4ae2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Mentha-1,4-dien-7-al 40V, Positive-QTOFsplash10-0ftf-9000000000-548a26f066e23b5b9bf32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Mentha-1,4-dien-7-al 10V, Negative-QTOFsplash10-0002-0900000000-22917433edc8ad9dbc2e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Mentha-1,4-dien-7-al 20V, Negative-QTOFsplash10-0002-0900000000-45cf5feb6274bd4862b42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Mentha-1,4-dien-7-al 40V, Negative-QTOFsplash10-00pi-9200000000-530f447ce28c6d91750a2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005305
KNApSAcK IDNot Available
Chemspider ID4934489
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available