3β-hydroxy-4β-methyl-5α-cholest-7-ene-4α-carboxylate (CHEM042002)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:47:04 UTC
Update Date2016-11-09 01:22:35 UTC
Accession NumberCHEM042002
Identification
Common Name3β-hydroxy-4β-methyl-5α-cholest-7-ene-4α-carboxylate
ClassSmall Molecule
Description3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate can be found in a number of food items such as cornmint, black elderberry, garden rhubarb, and black radish, which makes 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate a potential biomarker for the consumption of these food products.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3b-Hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylateGenerator
3b-Hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylic acidGenerator
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acidGenerator
3Β-hydroxy-4β-methyl-5α-cholest-7-ene-4α-carboxylateGenerator
3Β-hydroxy-4β-methyl-5α-cholest-7-ene-4α-carboxylic acidGenerator
Chemical FormulaC29H47O3
Average Molecular Mass443.693 g/mol
Monoisotopic Mass443.353 g/mol
CAS Registry NumberNot Available
IUPAC Name5-hydroxy-2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylate
Traditional Name5-hydroxy-2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylate
SMILESCC(C)CCCC(C)C1CCC2C3=CCC4C(C)(CCC(O)C4(C)C([O-])=O)C3CCC12C
InChI IdentifierInChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/p-1
InChI KeyUQFZKTIHSICSPG-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassCholestane steroids
Direct ParentCholesterols and derivatives
Alternative Parents
Substituents
  • Cholesterol
  • Cholesterol-skeleton
  • Diterpenoid
  • Steroid acid
  • 4-carboxy steroid
  • 3-hydroxysteroid
  • 3-hydroxy-delta-7-steroid
  • Hydroxysteroid
  • Delta-7-steroid
  • Beta-hydroxy acid
  • Hydroxy acid
  • Cyclic alcohol
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Organic anion
  • 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 Solubility0.00014 g/LALOGPS
logP6.98ALOGPS
logP7.05ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)4.59ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity142.04 m³·mol⁻¹ChemAxon
Polarizability53.66 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0003900000-949d543074ebdf449923Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003s-0009400000-43ce3848aba1f2d943a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0009000000-90997fcb291cab55c4d4Spectrum
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 IDHMDB0304159
FooDB IDFDB030469
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 ID73760490
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available