4α-formyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol (CHEM042043)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:48:07 UTC
Update Date2016-11-09 01:22:35 UTC
Accession NumberCHEM042043
Identification
Common Name4α-formyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol
ClassSmall Molecule
Description4alpha-formyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4alpha-formyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol can be found in a number of food items such as barley, red raspberry, black walnut, and lotus, which makes 4alpha-formyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol a potential biomarker for the consumption of these food products.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4a-Formyl,4b,14a-dimethyl-9b,19-cyclo-5a-ergost-24(241)-en-3b-olGenerator
4Α-formyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-olGenerator
Chemical FormulaC31H50O2
Average Molecular Mass454.739 g/mol
Monoisotopic Mass454.381 g/mol
CAS Registry NumberNot Available
IUPAC Name6-hydroxy-7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carbaldehyde
Traditional Name6-hydroxy-7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carbaldehyde
SMILESCC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C=O
InChI IdentifierInChI=1S/C31H50O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h19-20,22-26,33H,3,8-18H2,1-2,4-7H3
InChI KeyFAQRUJCAUFLERP-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 Parents
Substituents
  • Cycloartanol-skeleton
  • 9b,19-cyclo-lanostane-skeleton
  • Cycloartane-skeleton
  • Triterpenoid
  • Hydroxysteroid
  • 3-hydroxysteroid
  • Cyclic alcohol
  • Secondary alcohol
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Aldehyde
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00011 g/LALOGPS
logP6.01ALOGPS
logP6.93ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)14.54ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity136.3 m³·mol⁻¹ChemAxon
Polarizability56.47 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0002900000-1efe50dc26477ed8998dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f8j-7009600000-37a451a587f9c32585d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-9056200000-0d37f8326a13e5dd642eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-1e566f1fe94dee63f772Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000900000-b279868f528c0d586592Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-2002900000-733240630e858f752cf7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-704288f722ca04d2c340Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000900000-f45b2b077a2e28b404daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0002900000-1d7021231b5060d67c05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053r-9102200000-b5bc05a7315281fb76e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9101000000-bdeba48398a76bb183ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0api-9300000000-893d3dc3cba5cc516f29Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304195
FooDB IDFDB030526
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID75595963
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available