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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:20:05 UTC
Update Date2021-09-26 23:00:38 UTC
HMDB IDHMDB0249630
Secondary Accession NumbersNone
Metabolite Identification
Common NameCarbetapentane
DescriptionPentoxyverine, also known as sedotussin, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on Pentoxyverine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carbetapentane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carbetapentane 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
SedotussinKegg
2-[2-(diethylamino)Ethoxy]ethyl 1-phenylcyclopentane-1-carboxylic acidGenerator
PentoxyverineMeSH
CarbetapentaneMeSH
Carbetapentane 1,5-napthalenedisulfonate (2:1)MeSH
Carbetapentane citrateMeSH
2-(2-Diethylaminoethoxy)ethyl 1-phenylcyclopentyl-1-carboxylateMeSH
Carbetapentane 2,6-napthalenedisulfonate (2:1)MeSH
Carbetapentane tannateMeSH
Chemical FormulaC20H31NO3
Average Molecular Weight333.472
Monoisotopic Molecular Weight333.230393862
IUPAC Name2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate
Traditional Namepentoxyverine
CAS Registry NumberNot Available
SMILES
CCN(CC)CCOCCOC(=O)C1(CCCC1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3
InChI KeyCFJMRBQWBDQYMK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Amine
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP4.16ALOGPS
logP3.97ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)9.41ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.77 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity97.17 m³·mol⁻¹ChemAxon
Polarizability39.71 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+180.97630932474
DeepCCS[M-H]-178.61830932474
DeepCCS[M-2H]-211.50330932474
DeepCCS[M+Na]+187.06930932474
AllCCS[M+H]+181.732859911
AllCCS[M+H-H2O]+178.932859911
AllCCS[M+NH4]+184.232859911
AllCCS[M+Na]+185.032859911
AllCCS[M-H]-183.232859911
AllCCS[M+Na-2H]-184.032859911
AllCCS[M+HCOO]-184.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CarbetapentaneCCN(CC)CCOCCOC(=O)C1(CCCC1)C1=CC=CC=C12993.1Standard polar33892256
CarbetapentaneCCN(CC)CCOCCOC(=O)C1(CCCC1)C1=CC=CC=C12301.6Standard non polar33892256
CarbetapentaneCCN(CC)CCOCCOC(=O)C1(CCCC1)C1=CC=CC=C12267.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Carbetapentane GC-MS (Non-derivatized) - 70eV, Positivesplash10-000b-5900000000-302e5377df95a8df15c82021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbetapentane 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 - Carbetapentane 10V, Positive-QTOFsplash10-001l-0904000000-b101e432adcaf2af68872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbetapentane 20V, Positive-QTOFsplash10-0ukc-2901000000-1469e78bf1fcd6a95bec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbetapentane 40V, Positive-QTOFsplash10-0fkc-9700000000-27cb3ad79f8ab10e82982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbetapentane 10V, Negative-QTOFsplash10-001r-1904000000-0fc0b913798038a31c512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbetapentane 20V, Negative-QTOFsplash10-007t-3901000000-141640a924f4e1abcd8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbetapentane 40V, Negative-QTOFsplash10-00bj-9800000000-2e58de7a18263a1ec4ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbetapentane 10V, Negative-QTOFsplash10-001i-0692000000-08c719e6e7de583601b82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbetapentane 20V, Negative-QTOFsplash10-0019-6913000000-801b0b13fc771c1798362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbetapentane 40V, Negative-QTOFsplash10-000g-3900000000-3d1e324e6cb0a7f276762021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbetapentane 10V, Positive-QTOFsplash10-001i-0009000000-198fb82a51303dc758992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbetapentane 20V, Positive-QTOFsplash10-0f7k-1923000000-6d526fba63d8fb8b33f42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbetapentane 40V, Positive-QTOFsplash10-0f6w-3900000000-282a72062d24f1bd49bc2021-10-12Wishart 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 IDDB11186
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2464
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPentoxyverine
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 ]