Showing metabocard for 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate (BMDB0011662)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:22:30 UTC
Update Date2020-04-22 15:45:50 UTC
BMDB IDBMDB0011662
Secondary Accession Numbers
  • BMDB11662
Metabolite Identification
Common Name3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate
Description3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate, also known as 3-β-hydroxy-4-β-methyl-5-α-cholest-7-ene-4-α-carboxylic acid, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review a significant number of articles have been published on 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
3-b-Hydroxy-4-b-methyl-5-a-cholest-7-ene-4-a-carboxylateGenerator
3-b-Hydroxy-4-b-methyl-5-a-cholest-7-ene-4-a-carboxylic acidGenerator
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylic acidGenerator
3-Β-hydroxy-4-β-methyl-5-α-cholest-7-ene-4-α-carboxylateGenerator
3-Β-hydroxy-4-β-methyl-5-α-cholest-7-ene-4-α-carboxylic acidGenerator
3b-Hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylic acidHMDB
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylateHMDB
b-Hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylateHMDB
beta-Hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylateHMDB
(1R,2R,5S,6S,7R,11R,15R)-5-Hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylateGenerator
Chemical FormulaC29H48O3
Average Molecular Weight444.6896
Monoisotopic Molecular Weight444.360345402
IUPAC Name(1R,2R,5S,6S,7R,11R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylic acid
Traditional Name(1R,2R,5S,6S,7R,11R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC[C@]2([H])[C@]1(C)CC[C@H](O)[C@@]2(C)C(O)=O
InChI Identifier
InChI=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)/t19-,21?,22+,23+,24-,25+,27-,28-,29+/m1/s1
InChI KeyUQFZKTIHSICSPG-UACSBYDTSA-N
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
  • 4-carboxy steroid
  • Steroid acid
  • Diterpenoid
  • 3-hydroxy-delta-7-steroid
  • 3-hydroxysteroid
  • 3-beta-hydroxysteroid
  • Hydroxysteroid
  • 15-hydroxysteroid
  • Delta-7-steroid
  • Beta-hydroxy acid
  • Hydroxy acid
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.85ALOGPS
logP7.05ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)4.59ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity131.2 m³·mol⁻¹ChemAxon
Polarizability54.74 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0011662
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028353
KNApSAcK IDNot Available
Chemspider ID59683991
KEGG Compound IDC04840
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481018
PDB IDNot Available
ChEBI ID18134
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available