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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:43:16 UTC
Update Date2023-02-21 17:24:52 UTC
HMDB IDHMDB0035706
Secondary Accession Numbers
  • HMDB35706
Metabolite Identification
Common Namealpha-Cyclocitral
Descriptionalpha-Cyclocitral, also known as α-cyclocitral, belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. Based on a literature review very few articles have been published on alpha-Cyclocitral.
Structure
Data?1677000292
Synonyms
ValueSource
a-CyclocitralGenerator
Α-cyclocitralGenerator
1-Formyl-2,6,6-trimethyl-2-cyclohexeneHMDB
2,6,6-Trimethyl-2-cyclohexen-1-carboxaldehydeHMDB
2,6,6-Trimethyl-2-cyclohexene-1-carbaldehydeHMDB
2,6,6-Trimethyl-2-cyclohexene-1-carboxaldehydeHMDB
2,6,6-Trimethylcyclohex-2-en-1-carboxaldehydeHMDB
2,6,6-Trimethylcyclohex-2-ene-1-carbaldehydeHMDB
alpha -CyclocitralHMDB
FilipendulalHMDB
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde
Traditional Name2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde
CAS Registry Number432-24-6
SMILES
CC1=CCCC(C)(C)C1C=O
InChI Identifier
InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h5,7,9H,4,6H2,1-3H3
InChI KeyZVZRJSHOOULAGB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxides
Sub ClassNot Available
Direct ParentOrganic oxides
Alternative Parents
Substituents
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point196.00 to 197.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility111.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.855 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.17 g/LALOGPS
logP2.84ALOGPS
logP2.2ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)18.45ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.34 m³·mol⁻¹ChemAxon
Polarizability17.92 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.3331661259
DarkChem[M-H]-129.44631661259
DeepCCS[M+H]+139.3230932474
DeepCCS[M-H]-136.47830932474
DeepCCS[M-2H]-173.26230932474
DeepCCS[M+Na]+148.4430932474
AllCCS[M+H]+131.732859911
AllCCS[M+H-H2O]+127.332859911
AllCCS[M+NH4]+135.832859911
AllCCS[M+Na]+137.032859911
AllCCS[M-H]-135.232859911
AllCCS[M+Na-2H]-136.832859911
AllCCS[M+HCOO]-138.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
alpha-CyclocitralCC1=CCCC(C)(C)C1C=O1428.2Standard polar33892256
alpha-CyclocitralCC1=CCCC(C)(C)C1C=O1106.4Standard non polar33892256
alpha-CyclocitralCC1=CCCC(C)(C)C1C=O1119.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
alpha-Cyclocitral,1TMS,isomer #1CC1=CCCC(C)(C)C1=CO[Si](C)(C)C1351.6Semi standard non polar33892256
alpha-Cyclocitral,1TMS,isomer #1CC1=CCCC(C)(C)C1=CO[Si](C)(C)C1329.1Standard non polar33892256
alpha-Cyclocitral,1TBDMS,isomer #1CC1=CCCC(C)(C)C1=CO[Si](C)(C)C(C)(C)C1594.2Semi standard non polar33892256
alpha-Cyclocitral,1TBDMS,isomer #1CC1=CCCC(C)(C)C1=CO[Si](C)(C)C(C)(C)C1558.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Cyclocitral GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abi-8900000000-4a3fe80b12af809e19dc2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Cyclocitral 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 - alpha-Cyclocitral 10V, Positive-QTOFsplash10-0udi-0900000000-97324505311710a03a802016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Cyclocitral 20V, Positive-QTOFsplash10-0uxr-9700000000-cff3340902f149b29fa92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Cyclocitral 40V, Positive-QTOFsplash10-0gb9-9100000000-10092caceeb1617add982016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Cyclocitral 10V, Negative-QTOFsplash10-0udi-0900000000-eeccc4d08fce73b9f5812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Cyclocitral 20V, Negative-QTOFsplash10-0udi-0900000000-8a7016290964e8ba85b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Cyclocitral 40V, Negative-QTOFsplash10-0f7x-8900000000-8491df02dfd5899e80e72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Cyclocitral 10V, Negative-QTOFsplash10-0fk9-0900000000-5faf1aa3a1d7573ce3ee2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Cyclocitral 20V, Negative-QTOFsplash10-00di-0900000000-bf330a997a00d4f4dc592021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Cyclocitral 40V, Negative-QTOFsplash10-00di-0900000000-51e0630e0612f83e376a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Cyclocitral 10V, Positive-QTOFsplash10-00di-2900000000-15e145baa52b9ae5445b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Cyclocitral 20V, Positive-QTOFsplash10-0aor-9800000000-07ed783e385985dabfc02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Cyclocitral 40V, Positive-QTOFsplash10-00kf-9200000000-27759a147a9af43fd36b2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014428
KNApSAcK IDNot Available
Chemspider ID84960
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound94143
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1103311
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .