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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:55:02 UTC
Update Date2021-09-26 23:16:53 UTC
HMDB IDHMDB0259370
Secondary Accession NumbersNone
Metabolite Identification
Common Namen-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide
DescriptionN-methyl-2-phenyl-N-[7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. Based on a literature review very few articles have been published on N-methyl-2-phenyl-N-[7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide 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
SynonymsNot Available
Chemical FormulaC22H32N2O2
Average Molecular Weight356.51
Monoisotopic Molecular Weight356.246378278
IUPAC NameN-methyl-2-phenyl-N-[7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide
Traditional NameN-methyl-2-phenyl-N-[7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide
CAS Registry NumberNot Available
SMILES
CN(C1CCC2(CCCO2)CC1N1CCCC1)C(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3
InChI KeyPGZRDDYTKFZSFR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetamides
Direct ParentPhenylacetamides
Alternative Parents
Substituents
  • Phenylacetamide
  • N-alkylpyrrolidine
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Tetrahydrofuran
  • Amino acid or derivatives
  • Carboxamide group
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP2.82ALOGPS
logP2.6ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)9.77ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.78 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity104.43 m³·mol⁻¹ChemAxon
Polarizability40.32 ųChemAxon
Number of Rings4ChemAxon
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]+182.76930932474
DeepCCS[M-H]-180.32630932474
DeepCCS[M-2H]-214.4230932474
DeepCCS[M+Na]+190.16530932474
AllCCS[M+H]+190.332859911
AllCCS[M+H-H2O]+187.732859911
AllCCS[M+NH4]+192.832859911
AllCCS[M+Na]+193.532859911
AllCCS[M-H]-186.932859911
AllCCS[M+Na-2H]-187.332859911
AllCCS[M+HCOO]-187.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamideCN(C1CCC2(CCCO2)CC1N1CCCC1)C(=O)CC1=CC=CC=C13605.6Standard polar33892256
n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamideCN(C1CCC2(CCCO2)CC1N1CCCC1)C(=O)CC1=CC=CC=C12775.3Standard non polar33892256
n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamideCN(C1CCC2(CCCO2)CC1N1CCCC1)C(=O)CC1=CC=CC=C12855.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9241000000-6d81c3c73bb50c80d6332021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID3845645
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4656409
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 ]