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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:03:35 UTC
Update Date2021-09-26 23:02:37 UTC
HMDB IDHMDB0250903
Secondary Accession NumbersNone
Metabolite Identification
Common NameDeacetylmoxisylyte
Description4-[2-(dimethylamino)ethoxy]-2-methyl-5-(propan-2-yl)phenol belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review very few articles have been published on 4-[2-(dimethylamino)ethoxy]-2-methyl-5-(propan-2-yl)phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Deacetylmoxisylyte is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Deacetylmoxisylyte is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
Deacetylmoxisylyte hydrochlorideMeSH
Chemical FormulaC14H23NO2
Average Molecular Weight237.343
Monoisotopic Molecular Weight237.172878985
IUPAC Name4-[2-(dimethylamino)ethoxy]-2-methyl-5-(propan-2-yl)phenol
Traditional Name4-[2-(dimethylamino)ethoxy]-5-isopropyl-2-methylphenol
CAS Registry NumberNot Available
SMILES
CC(C)C1=C(OCCN(C)C)C=C(C)C(O)=C1
InChI Identifier
InChI=1S/C14H23NO2/c1-10(2)12-9-13(16)11(3)8-14(12)17-7-6-15(4)5/h8-10,16H,6-7H2,1-5H3
InChI KeyHJGRPZCEBPNMDU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • P-cymene
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • 4-alkoxyphenol
  • Cumene
  • Phenylpropane
  • Phenoxy compound
  • O-cresol
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Tertiary aliphatic amine
  • Tertiary amine
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic 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
logP2.86ALOGPS
logP3.1ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)10.37ChemAxon
pKa (Strongest Basic)8.81ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.7 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity71.75 m³·mol⁻¹ChemAxon
Polarizability28.27 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+163.43630932474
DeepCCS[M-H]-161.07830932474
DeepCCS[M-2H]-193.96530932474
DeepCCS[M+Na]+169.5330932474
AllCCS[M+H]+154.432859911
AllCCS[M+H-H2O]+150.832859911
AllCCS[M+NH4]+157.932859911
AllCCS[M+Na]+158.832859911
AllCCS[M-H]-162.132859911
AllCCS[M+Na-2H]-162.832859911
AllCCS[M+HCOO]-163.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DeacetylmoxisylyteCC(C)C1=C(OCCN(C)C)C=C(C)C(O)=C12449.8Standard polar33892256
DeacetylmoxisylyteCC(C)C1=C(OCCN(C)C)C=C(C)C(O)=C11775.9Standard non polar33892256
DeacetylmoxisylyteCC(C)C1=C(OCCN(C)C)C=C(C)C(O)=C11802.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Deacetylmoxisylyte GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9310000000-cceb20a1658b86aa2d642021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Deacetylmoxisylyte GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Deacetylmoxisylyte GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Deacetylmoxisylyte GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deacetylmoxisylyte 10V, Positive-QTOFsplash10-000i-4390000000-79eb09c75b400caf62242021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deacetylmoxisylyte 20V, Positive-QTOFsplash10-00di-9200000000-cf1030c84e96b3d461502021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deacetylmoxisylyte 40V, Positive-QTOFsplash10-00di-9100000000-693ca693f9c3099b7d2d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deacetylmoxisylyte 10V, Negative-QTOFsplash10-014i-0920000000-c1182a5955a947067b182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deacetylmoxisylyte 20V, Negative-QTOFsplash10-00ks-2930000000-d5e47f48d593c2a83c7a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deacetylmoxisylyte 40V, Negative-QTOFsplash10-00kb-1900000000-b31f883a25b269a33fee2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID26133
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]