25-Ethoxy-24-methoxycylcoartanol (CHEM026126)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:48:23 UTC
Update Date2016-11-09 01:18:13 UTC
Accession NumberCHEM026126
Identification
Common Name25-Ethoxy-24-methoxycylcoartanol
ClassSmall Molecule
Description25-ethoxy-24-methoxycylcoartanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 25-ethoxy-24-methoxycylcoartanol can be found in rice, which makes 25-ethoxy-24-methoxycylcoartanol a potential biomarker for the consumption of this food product.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC32H56O3
Average Molecular Mass488.785 g/mol
Monoisotopic Mass488.423 g/mol
CAS Registry NumberNot Available
IUPAC Name(6S,12S,16R)-15-[(2R)-6-ethoxy-5-methoxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
Traditional Name(6S,12S,16R)-15-[(2R)-6-ethoxy-5-methoxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
SMILESCCOC(C)C(CC[C@@H](C)C1CC[C@@]2(C)C3CCC4C5(CC35CC[C@]12C)CC[C@H](O)C4(C)C)OC
InChI IdentifierInChI=1S/C32H56O3/c1-9-35-22(3)24(34-8)11-10-21(2)23-14-16-30(7)26-13-12-25-28(4,5)27(33)15-17-31(25)20-32(26,31)19-18-29(23,30)6/h21-27,33H,9-20H2,1-8H3/t21-,22?,23?,24?,25?,26?,27+,29-,30+,31?,32?/m1/s1
InChI KeyOGMSFXBEECUZBJ-HPKPZDKRSA-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
  • Triterpenoid
  • Cycloartane-skeleton
  • Monohydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • Bile acid, alcohol, or derivatives
  • 3-hydroxysteroid
  • 3-beta-hydroxysteroid
  • Hydroxysteroid
  • Cyclic alcohol
  • Secondary alcohol
  • Dialkyl ether
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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 Solubility2.8e-05 g/LALOGPS
logP6.01ALOGPS
logP6.77ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)19.49ChemAxon
pKa (Strongest Basic)-0.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity143.99 m³·mol⁻¹ChemAxon
Polarizability61.12 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, Positivesplash10-00dr-1001900000-8dd425e76a9140d17e6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kms-2116900000-5a68fb30f682ab5e0197Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0092-8029600000-4cb7a39c9ca0fa949d69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-51a78c4a299bdd33b82aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-1000900000-6815b5dd2c68dfaf32e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000g-9000700000-29ee7b493972d42e0517Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01tl-0402900000-93906eb537fbfd436d3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fbi-2956500000-eff091f8172abf3ea4b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-5695400000-d48114002b8dd3a01109Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dl-0000900000-b793f82465a22a25951dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-4000900000-4559ba23291aafb5071eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0001900000-896b9c2e7cae92c683f6Spectrum
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 IDNot Available
FooDB IDFDB006389
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available