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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:07:58 UTC
Update Date2021-09-26 23:02:43 UTC
HMDB IDHMDB0250973
Secondary Accession NumbersNone
Metabolite Identification
Common NameDelmopinol
DescriptionDelmopinol belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively. Based on a literature review very few articles have been published on Delmopinol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Delmopinol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Delmopinol 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
Decapinol oral rinseMeSH
Chemical FormulaC16H33NO2
Average Molecular Weight271.445
Monoisotopic Molecular Weight271.251129307
IUPAC Name2-[3-(4-propylheptyl)morpholin-4-yl]ethan-1-ol
Traditional Name2-[3-(4-propylheptyl)morpholin-4-yl]ethanol
CAS Registry NumberNot Available
SMILES
CCCC(CCC)CCCC1COCCN1CCO
InChI Identifier
InChI=1S/C16H33NO2/c1-3-6-15(7-4-2)8-5-9-16-14-19-13-11-17(16)10-12-18/h15-16,18H,3-14H2,1-2H3
InChI KeyQSFOWAYMMZCQNF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxazinanes
Sub ClassMorpholines
Direct ParentMorpholines
Alternative Parents
Substituents
  • Morpholine
  • 1,2-aminoalcohol
  • Tertiary aliphatic amine
  • Tertiary amine
  • Alkanolamine
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not 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 Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10(4.49) g/LALOGPS
logP10(3.62) g/LChemAxon
logS10(-3.7) g/LALOGPS
pKa (Strongest Acidic)15.59ChemAxon
pKa (Strongest Basic)7.47ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.7 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity81.05 m³·mol⁻¹ChemAxon
Polarizability33.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DelmopinolCCCC(CCC)CCCC1COCCN1CCO2195.9Standard polarLange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
DelmopinolCCCC(CCC)CCCC1COCCN1CCO1926.8Standard non polarLange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
DelmopinolCCCC(CCC)CCCC1COCCN1CCO1982.0Semi standard non polarLange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Delmopinol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-5590000000-dfe454e820625de898872021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Delmopinol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delmopinol 10V, Positive-QTOFsplash10-00di-0090000000-71b8b79da125b63687d22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delmopinol 20V, Positive-QTOFsplash10-00di-5590000000-d64e63a42efbde984c122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delmopinol 40V, Positive-QTOFsplash10-052e-9110000000-d2009e26d689f10020cf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delmopinol 10V, Negative-QTOFsplash10-00di-0090000000-d100f0b0a7d3a328bc1f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delmopinol 20V, Negative-QTOFsplash10-01bi-0490000000-ff1bfb6eee56e2936a872021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Delmopinol 40V, Negative-QTOFsplash10-0006-8960000000-ded308ca30129fc6f46a2021-10-12Wishart 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 ID51691
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57337
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 ]