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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-01 02:14:58 UTC
Update Date2022-03-07 03:18:00 UTC
HMDB IDHMDB0094666
Secondary Accession Numbers
  • HMDB94666
Metabolite Identification
Common NameNonyl cyclopropane
Descriptionnonylcyclopropane belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). nonylcyclopropane is possibly neutral.
Structure
Data?1563871215
SynonymsNot Available
Chemical FormulaC12H24
Average Molecular Weight168.324
Monoisotopic Molecular Weight168.187800773
IUPAC Namenonylcyclopropane
Traditional Namenonylcyclopropane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC1CC1
InChI Identifier
InChI=1S/C12H24/c1-2-3-4-5-6-7-8-9-12-10-11-12/h12H,2-11H2,1H3
InChI KeyDTLFSMAJSOYMCO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassCycloalkanes
Direct ParentCycloalkanes
Alternative ParentsNot Available
Substituents
  • Cycloalkane
  • 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
logP6.51ALOGPS
logP5.18ChemAxon
logS-6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity55.16 m³·mol⁻¹ChemAxon
Polarizability23.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.94831661259
DarkChem[M-H]-139.3531661259
DeepCCS[M+H]+149.22330932474
DeepCCS[M-H]-145.86530932474
DeepCCS[M-2H]-183.17630932474
DeepCCS[M+Na]+158.54130932474
AllCCS[M+H]+145.132859911
AllCCS[M+H-H2O]+141.132859911
AllCCS[M+NH4]+148.732859911
AllCCS[M+Na]+149.832859911
AllCCS[M-H]-151.332859911
AllCCS[M+Na-2H]-152.732859911
AllCCS[M+HCOO]-154.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Nonyl cyclopropaneCCCCCCCCCC1CC11280.0Standard polar33892256
Nonyl cyclopropaneCCCCCCCCCC1CC11238.4Standard non polar33892256
Nonyl cyclopropaneCCCCCCCCCC1CC11240.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nonyl cyclopropane GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9200000000-fc40d34b8b236fcdaf702017-09-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nonyl cyclopropane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nonyl cyclopropane 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 - Nonyl cyclopropane 10V, Negative-QTOFsplash10-014i-0900000000-92beb89553297a7359822017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl cyclopropane 20V, Negative-QTOFsplash10-014i-0900000000-7ee7671019006f75d60a2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl cyclopropane 40V, Negative-QTOFsplash10-0i09-9800000000-2528c897a086799b607c2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl cyclopropane 10V, Positive-QTOFsplash10-014i-0900000000-ae74e3e995a910c0afee2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl cyclopropane 20V, Positive-QTOFsplash10-014i-7900000000-639dfdfe9a8930892c6c2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl cyclopropane 40V, Positive-QTOFsplash10-0a4l-9000000000-538e28333fde6ae907962017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl cyclopropane 10V, Positive-QTOFsplash10-0673-9200000000-7397185a18d40354f81e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl cyclopropane 20V, Positive-QTOFsplash10-052f-9000000000-cdde998577c56995bc102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl cyclopropane 40V, Positive-QTOFsplash10-0006-9000000000-cd079b8b6f46009a99152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl cyclopropane 10V, Negative-QTOFsplash10-014i-0900000000-63916477fa16a995df3c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl cyclopropane 20V, Negative-QTOFsplash10-014i-0900000000-63916477fa16a995df3c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl cyclopropane 40V, Negative-QTOFsplash10-1000-9200000000-00721f6c34b4c195a8592021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis
details
Associated Disorders and Diseases
Disease References
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Ulcerative colitis
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound522556
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