Posted inUncategorized

5alpha-Cholest-7-en-3-one

July 21, 2017
Common Name

5alpha-Cholest-7-en-3-one Description

5alpha-Cholest-7-en-3-one is found in milk and milk products. 5alpha-Cholest-7-en-3-one is isolated from butterfat5alpha-Cholest-7-en-3-one belongs to the family of Sesterterpenes. These are terpenes compsed of five consecutive isoprene units. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB34399 (5alpha-Cholest-7-en-3-one)

Synonyms

Value Source (5-alpha)-Cholest-7-en-3-oneHMDB

Chemical Formlia

C27H44O Average Molecliar Weight

384.6377 Monoisotopic Molecliar Weight

384.33921603 IUPAC Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one Traditional Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one CAS Registry Number

15459-85-5 SMILES

CC(C)CCCC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-20,23-25H,6-9,11-17H2,1-5H3

InChI Key

FLRPNSKUGCVRRB-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as cholesterols and derivatives. These are compounds containing a 3-hydroxylated cholestane core. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Steroids and steroid derivatives Direct Parent

Cholesterols and derivatives Alternative Parents

  • 3-oxo delta-7-steroids
  • Delta-7-steroids
  • Cyclic ketones
  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • Cholesterol-skeleton
  • Oxosteroid
  • 3-oxosteroid
  • 3-oxo-delta-7-steroid
  • Delta-7-steroid
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound

    • Molecliar Framework

    Aliphatic homopolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Nutrient

    • Application

  • Nutrient
  • Stabilizers
  • Surfactants and Emlisifiers

    • Cellliar locations

  • Extracellliar
  • Membrane

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point148 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility3.5e-05 mg/mLALOGPS logP7.4ALOGPS logP7.32ChemAxon logS-7ALOGPS pKa (Strongest Basic)-7.4ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area17.07 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity119.59 m3·mol-1ChemAxon Polarizability48.82 Å3ChemAxon Number of Rings4ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Extracellliar
  • Membrane

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB012789 KNApSAcK ID

    Not Available Chemspider ID

    25405 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB34399 Metagene Link

    HMDB34399 METLIN ID

    Not Available PubChem Compound

    27296 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: ML-7 (hydrochloride)

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 18083779

    Last updated on