Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:17 UTC
Update Date2022-03-07 02:52:34 UTC
HMDB IDHMDB0030506
Secondary Accession Numbers
  • HMDB30506
Metabolite Identification
Common NameCycloeucalanone
DescriptionCycloeucalanone belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Cycloeucalanone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563861995
Synonyms
ValueSource
24-Methyl-29-norcycloartan-3-oneHMDB
Chemical FormulaC30H50O
Average Molecular Weight426.7174
Monoisotopic Molecular Weight426.386166222
IUPAC Name15-(5,6-dimethylheptan-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one
Traditional Name15-(5,6-dimethylheptan-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one
CAS Registry NumberNot Available
SMILES
CC(C)C(C)CCC(C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C
InChI Identifier
InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19-24,26H,8-18H2,1-7H3
InChI KeyMFDHFDRGFNWNAG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassCycloartanols and derivatives
Direct ParentCycloartanols and derivatives
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
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
Water Solubility1.8e-05 g/LALOGPS
logP6.62ALOGPS
logP8.25ChemAxon
logS-7.4ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity130.41 m³·mol⁻¹ChemAxon
Polarizability54.5 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+201.11131661259
DarkChem[M-H]-197.10931661259
DeepCCS[M-2H]-243.82330932474
DeepCCS[M+Na]+219.16230932474
AllCCS[M+H]+211.832859911
AllCCS[M+H-H2O]+210.032859911
AllCCS[M+NH4]+213.532859911
AllCCS[M+Na]+213.932859911
AllCCS[M-H]-209.332859911
AllCCS[M+Na-2H]-211.432859911
AllCCS[M+HCOO]-213.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CycloeucalanoneCC(C)C(C)CCC(C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C3072.4Standard polar33892256
CycloeucalanoneCC(C)C(C)CCC(C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C3302.6Standard non polar33892256
CycloeucalanoneCC(C)C(C)CCC(C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C3392.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cycloeucalanone,1TMS,isomer #1CC1=C(O[Si](C)(C)C)CCC23CC24CCC2(C)C(C(C)CCC(C)C(C)C)CCC2(C)C4CCC133445.8Semi standard non polar33892256
Cycloeucalanone,1TMS,isomer #1CC1=C(O[Si](C)(C)C)CCC23CC24CCC2(C)C(C(C)CCC(C)C(C)C)CCC2(C)C4CCC133347.8Standard non polar33892256
Cycloeucalanone,1TMS,isomer #2CC(C)C(C)CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C3434.5Semi standard non polar33892256
Cycloeucalanone,1TMS,isomer #2CC(C)C(C)CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C)=CCC45CC35CCC12C3244.1Standard non polar33892256
Cycloeucalanone,1TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)CCC23CC24CCC2(C)C(C(C)CCC(C)C(C)C)CCC2(C)C4CCC133671.0Semi standard non polar33892256
Cycloeucalanone,1TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)CCC23CC24CCC2(C)C(C(C)CCC(C)C(C)C)CCC2(C)C4CCC133585.4Standard non polar33892256
Cycloeucalanone,1TBDMS,isomer #2CC(C)C(C)CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C3665.3Semi standard non polar33892256
Cycloeucalanone,1TBDMS,isomer #2CC(C)C(C)CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C(C)(C)C)=CCC45CC35CCC12C3404.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cycloeucalanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dj-6149500000-3f8b7c3fd30dc5084ee42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cycloeucalanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cycloeucalanone 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 - Cycloeucalanone 10V, Positive-QTOFsplash10-004i-1003900000-1b25269307b10364bd9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloeucalanone 20V, Positive-QTOFsplash10-002r-8119300000-d7277e4d9b2eace148102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloeucalanone 40V, Positive-QTOFsplash10-000i-9043100000-4fe76c81e72dc14b57d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloeucalanone 10V, Negative-QTOFsplash10-004i-0000900000-83b116e3ef9006dd1ae62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloeucalanone 20V, Negative-QTOFsplash10-004i-0000900000-17fae17580b593fb24f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloeucalanone 40V, Negative-QTOFsplash10-0a4i-9007800000-326c49817763dd1273f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloeucalanone 10V, Negative-QTOFsplash10-004i-0000900000-590c9e4adfdd12b64d932021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloeucalanone 20V, Negative-QTOFsplash10-004i-0000900000-590c9e4adfdd12b64d932021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloeucalanone 40V, Negative-QTOFsplash10-00b9-0001900000-e4febd73ebd1cfdef1e52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloeucalanone 10V, Positive-QTOFsplash10-0570-9211600000-5d51dbc1e9864f3024e52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloeucalanone 20V, Positive-QTOFsplash10-0a59-9220100000-6c82ba5c2888a5d416832021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloeucalanone 40V, Positive-QTOFsplash10-0a5c-9520100000-f215d58a03f679a4a59c2021-09-24Wishart 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 IDFDB002377
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751039
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.