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Showing Compound Murrayenol (FDB000406)

Record Information
Version1.0
Creation date2010-04-08 22:04:33 UTC
Update date2019-11-26 02:54:44 UTC
Primary IDFDB000406
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMurrayenol
DescriptionMurrayenol, also known as sclerogum or sclerosan, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Murrayenol.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
SclerogumHMDB
SclerosanHMDB
Murrayenoldb_source
Predicted Properties
PropertyValueSource
Water Solubility0.002 g/LALOGPS
logP5.17ALOGPS
logP4.82ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)12.17ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity135.4 m³·mol⁻¹ChemAxon
Polarizability55.25 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC30H46O4
IUPAC name5-(3,3-dimethyloxiran-2-yl)-3-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,9-dien-14-yl}oxolan-2-ol
InChI IdentifierInChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,12-13,17-19,21-25,31-32H,9-11,14-16H2,1-7H3
InChI KeyIXMBCIFWOAKVNY-UHFFFAOYSA-N
Isomeric SMILESCC1(C)OC1C1CC(C(O)O1)C1CCC2(C)C3=CCC4C(C)(C)C(O)C=CC4(C)C3CCC12C
Average Molecular Weight470.6838
Monoisotopic Molecular Weight470.33960996
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
  • Cholesterol-skeleton
  • Cholestane-skeleton
  • 3-hydroxy-delta-1-steroid
  • 3-hydroxy-delta-7-steroid
  • 3-hydroxysteroid
  • Hydroxysteroid
  • Delta-1-steroid
  • Steroid
  • Delta-7-steroid
  • Tetrahydrofuran
  • Hemiacetal
  • Secondary alcohol
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.55%; H 9.85%; O 13.60%DFC
Melting PointMp 234-236°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMurrayenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-1004900000-b7165c88113deed76bd4Spectrum
Predicted GC-MSMurrayenol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f72-2001192000-3ea704fcfe5b59aeddd9Spectrum
Predicted GC-MSMurrayenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0001900000-c0699b259526dcc501072016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fdk-1019600000-e3505a8e4f1a5033904a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0079-9025100000-cf2e4a359b1f9918d2f52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000900000-b30e36b687d3d8582d472016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0l6r-2100900000-7ce47e0df58854ef76892016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bvl-5009100000-bd726b04c2e3bae257672016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000900000-48fddc3c2bf4fc7da24b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2004900000-2618d2846dda5f155a672021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ar1-9007800000-52dc9b84969ce59289bd2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0000900000-b9abd7b5a1598b732c8a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fka-0236900000-6878ec83df37138c3b942021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-2694000000-174927e4a9872c4b2ff52021-09-25View 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 IDHMDB29345
CRC / DFC (Dictionary of Food Compounds) IDJTD76-L:BBY06-L
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
FoodReference
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