Record Information
Version1.0
Creation date2010-04-08 22:12:02 UTC
Update date2018-05-29 01:21:33 UTC
Primary IDFDB015748
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAustroinulin
DescriptionAustroinulin belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on Austroinulin.
CAS Number62868-75-1
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP3.43ALOGPS
logP3.1ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)12.92ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity94.87 m³·mol⁻¹ChemAxon
Polarizability37.5 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H34O3
IUPAC name3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalene-1,2,3-triol
InChI IdentifierInChI=1S/C20H34O3/c1-7-13(2)9-10-14-19(5)12-8-11-18(3,4)16(19)15(21)17(22)20(14,6)23/h7,9,14-17,21-23H,1,8,10-12H2,2-6H3/b13-9-
InChI KeyJEZOMVOAWYLQAJ-LCYFTJDESA-N
Isomeric SMILESC\C(C=C)=C\CC1C(C)(O)C(O)C(O)C2C(C)(C)CCCC12C
Average Molecular Weight322.4822
Monoisotopic Molecular Weight322.250794954
Classification
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • Labdane diterpenoid
  • Cyclitol or derivatives
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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-MSAustroinulin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-08gi-1693000000-2ce581729144e9a0cf41Spectrum
Predicted GC-MSAustroinulin, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-4123490000-972170d907d3518cfd9aSpectrum
Predicted GC-MSAustroinulin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2039000000-57a147a7ce992d05312a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avr-9073000000-eca7f3bb9418c7203b702016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9230000000-eb96c212fed610a024a92016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0019000000-45e6f06a780ade49f7902016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0019000000-767aa8bbe338c94bb1082016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0670-3192000000-9b0dfc163a6cce5aeea32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-b168eca3bdaad036029c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0009000000-b3d6aea43b8b407788f02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-4092000000-9c62a4b8f72562ad3d6e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1679000000-d7a236ee683ea43cec7a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-5960000000-6ec3b890ab0fbb2c2b162021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05dl-9400000000-019b5c57ba47dee794842021-09-25View Spectrum
NMRNot Available
ChemSpider ID13936970
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 IDHMDB36802
CRC / DFC (Dictionary of Food Compounds) IDJGS63-P:KHB64-B
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00022748
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