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Showing Compound 4,4-dimethyl-14α-hydroxymethyl-5α-cholesta-8-en-3β-ol (FDB030472)

Record Information
Version1.0
Creation date2015-05-07 19:19:43 UTC
Update date2019-11-26 03:21:45 UTC
Primary IDFDB030472
Secondary Accession Numbers
  • FDB028816
Chemical Information
FooDB Name4,4-dimethyl-14α-hydroxymethyl-5α-cholesta-8-en-3β-ol
Description4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Within the cell, 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol is primarily located in the membrane (predicted from logP). It can also be found in the extracellular space.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.00082 g/LALOGPS
logP6.77ALOGPS
logP6.83ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)19.43ChemAxon
pKa (Strongest Basic)-0.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity135.47 m³·mol⁻¹ChemAxon
Polarizability56.17 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC30H52O2
IUPAC name(2S,5S,11S,15R)-11-(hydroxymethyl)-2,6,6,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol
InChI IdentifierInChI=1S/C30H52O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h20-22,25-26,31-32H,8-19H2,1-7H3/t21?,22?,25?,26-,28+,29+,30+/m0/s1
InChI KeySJPDNXKPBQHPMZ-XQVXCQOBSA-N
Isomeric SMILESCC(C)CCCC(C)C1CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3
Average Molecular Weight444.7327
Monoisotopic Molecular Weight444.396730908
Classification
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • 3-beta-hydroxysteroid
  • Hydroxysteroid
  • 3-hydroxysteroid
  • Steroid
  • 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
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4,4-Dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-02vl-1013900000-20c01fb8a393d5d8f2aaSpectrum
Predicted GC-MS4,4-Dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-3000390000-1b5184d16eaa9b3ac1adSpectrum
Predicted GC-MS4,4-Dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-0001900000-2219fb0cdb1ce19f38cb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-4206900000-ae1b7adaf071dd74f6702017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5309200000-0f4364e45c494a04468c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-6f4268d6be73c28494962017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01r7-0002900000-5cd7bbd56e403b07362d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-1009400000-74bd567be84b2e7b345a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3003900000-ddf4f2125fdf570c5f172021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9003100000-aef3230295edc4f50c432021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0536-9213000000-c7849cab252981ad496e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-3701998aaafee1bdb6092021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000900000-b808e07b0a393bcd74952021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01oy-0004900000-37c84f92c7b18d3e74512021-09-22View 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