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Showing Compound 4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol (FDB030534)

Record Information
Version1.0
Creation date2015-05-07 19:27:08 UTC
Update date2019-11-26 03:21:48 UTC
Primary IDFDB030534
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol
Description4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol belongs to cycloartanols and derivatives class of compounds. Those are steroids containing a cycloartanol moiety. 4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol can be found in a number of food items such as canada blueberry, rosemary, cardamom, and nuts, which makes 4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol a potential biomarker for the consumption of these food products.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.00025 g/LALOGPS
logP5.91ALOGPS
logP6.61ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)14.49ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity137.28 m³·mol⁻¹ChemAxon
Polarizability57.61 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC31H52O2
IUPAC name(6S,7R,12S,16R)-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
InChI IdentifierInChI=1S/C31H52O2/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/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23?,24?,25?,26+,27+,28-,29+,30?,31?/m1/s1
InChI KeyFQXKPPBUTHZNET-PJGVALEYSA-N
Isomeric SMILES[H][C@@](C)(CCC(=C)C(C)C)C1([H])CC[C@@]2(C)C3([H])CCC4([H])C5(CC35CC[C@]12C)CC[C@]([H])(O)[C@@]4(C)CO
Average Molecular Weight456.755
Monoisotopic Molecular Weight456.396730914
Classification
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
  • Triterpenoid
  • Cycloartane-skeleton
  • 9b,19-cyclo-lanostane-skeleton
  • 3-beta-hydroxysteroid
  • Hydroxysteroid
  • 3-hydroxysteroid
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0002900000-e9122418817e6bf2c9332019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05a9-4019800000-d9917025ab00ed8de5862019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053u-9088400000-07c3ae73ad134fc3ae542019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-c33c3cef8ce497df591f2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000900000-364d3db339b09c6820932019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1003900000-481652c0aebaf3fa042a2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053r-9107400000-7e76c5a8478b9ceead2a2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9104200000-d969d7854be240d2f3e52021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o3-9221100000-9d39d27641f23c6633d92021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-81bfb355b5710941dabd2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000900000-95342cc55687a893e0c02021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-0000900000-3ef751e1329311b861af2021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference