Furost-5-ene-3beta,22,26-triol (CHEM026363)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:56:47 UTC
Update Date2016-11-09 01:18:15 UTC
Accession NumberCHEM026363
Identification
Common NameFurost-5-ene-3beta,22,26-triol
ClassSmall Molecule
DescriptionFurost-5-ene-3beta,22,26-triol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Furost-5-ene-3beta,22,26-triol can be found in fenugreek, which makes furost-5-ene-3beta,22,26-triol a potential biomarker for the consumption of this food product.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Furost-5-ene-3b,22,26-triolGenerator
Furost-5-ene-3β,22,26-triolGenerator
Chemical FormulaC26H42O4
Average Molecular Mass418.609 g/mol
Monoisotopic Mass418.308 g/mol
CAS Registry NumberNot Available
IUPAC Name(6R,7S,9S,13R,16S)-6-(4-hydroxybutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-ene-6,16-diol
Traditional Name(6R,7S,9S,13R,16S)-6-(4-hydroxybutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-ene-6,16-diol
SMILESC[C@H]1C2C(CC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@]1(O)CCCCO
InChI IdentifierInChI=1S/C26H42O4/c1-16-23-22(30-26(16,29)10-4-5-13-27)15-21-19-7-6-17-14-18(28)8-11-24(17,2)20(19)9-12-25(21,23)3/h6,16,18-23,27-29H,4-5,7-15H2,1-3H3/t16-,18-,19?,20?,21?,22?,23?,24-,25-,26+/m0/s1
InChI KeyDJVDLKHAJBHWLE-MWIJGBPOSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as furostanes and derivatives. Furostanes and derivatives are compounds containing or derived from the steroid parent furostane, which is a 16b,22-epoxycholestane derivative, the extra ring being labeled as\nring E.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassFurostanes and derivatives
Direct ParentFurostanes and derivatives
Alternative Parents
Substituents
  • Furostane-skeleton
  • 22-hydroxysteroid
  • 3-hydroxy-delta-5-steroid
  • 3-hydroxysteroid
  • 3-beta-hydroxysteroid
  • 3-beta-hydroxy-delta-5-steroid
  • Hydroxysteroid
  • Delta-5-steroid
  • Tetrahydrofuran
  • Cyclic alcohol
  • Hemiacetal
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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 Solubility0.014 g/LALOGPS
logP3.71ALOGPS
logP3.4ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)11.84ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity119.3 m³·mol⁻¹ChemAxon
Polarizability50.23 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-0024900000-58261066f2cfa5ac7f9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-7197400000-be66cc356d474f1131deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-7069000000-4d231fb6a8147a79adc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-0046900000-fdd3143b67bc9e1133aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-0059300000-ff5e820dede036e4f68dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-2093000000-0a6d760aa359d40c2212Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-0012900000-a0fb0a90a84a29e5bc57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-1169500000-26b7e987738411141fedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-4920000000-0a3ff0c59860af380525Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000900000-108cfc34edf8bd486202Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-0009400000-9a50b696d051d391cbbdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-015a-0009200000-957d9594cad8deb41a17Spectrum
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 IDHMDB0303029
FooDB IDFDB007358
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 ID157010020
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available