Back to Compounds

Showing Compound 7-Acetoxy-6-hydroxylimonin (FDB010811)

Record Information
Version1.0
Creation date2010-04-08 22:09:19 UTC
Update date2019-11-26 03:04:09 UTC
Primary IDFDB010811
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name7-Acetoxy-6-hydroxylimonin
Description7-Acetoxy-6-hydroxylimonin belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. Based on a literature review a small amount of articles have been published on 7-Acetoxy-6-hydroxylimonin.
CAS Number208333-73-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
19-(Furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl acetic acidHMDB
7-Acetoxy-6-hydroxylimonindb_source
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP3.09ALOGPS
logP1.3ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)13.79ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area134.03 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity125.96 m³·mol⁻¹ChemAxon
Polarizability52.72 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC28H34O10
IUPAC name19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl acetate
InChI IdentifierInChI=1S/C28H34O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,18-22,31H,6,8,10,12H2,1-5H3
InChI KeyLFAMVZIOUNWBKU-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OC1C(O)C2C(C)(C)OC3CC(=O)OCC23C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1
Average Molecular Weight530.5636
Monoisotopic Molecular Weight530.215197308
Classification
Description Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid lactones
Direct ParentSteroid lactones
Alternative Parents
Substituents
  • Steroid lactone
  • Oxosteroid
  • 2-oxosteroid
  • Naphthopyran
  • Naphthalene
  • Tricarboxylic acid or derivatives
  • 1,4-dioxepane
  • Delta valerolactone
  • Dioxepane
  • Delta_valerolactone
  • Oxane
  • Pyran
  • Cyclic alcohol
  • Furan
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Lactone
  • Carboxylic acid ester
  • Secondary alcohol
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 63.39%; H 6.46%; O 30.16%DFC
Melting PointMp 278-280°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-MS7-Acetoxy-6-hydroxylimonin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-059f-6034910000-9c48e17daab6e45d6406Spectrum
Predicted GC-MS7-Acetoxy-6-hydroxylimonin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000l-6012390000-e64f53322d787bc19b2aSpectrum
Predicted GC-MS7-Acetoxy-6-hydroxylimonin, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS7-Acetoxy-6-hydroxylimonin, "7-Acetoxy-6-hydroxylimonin,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01x0-0000980000-da19c57a977f4dde49c72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0230-0001930000-f70ab07707f2228173632016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0znm-9311710000-b3f0dc5c37e0946e0b7d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-2000930000-ac4868b15d50eeb01c912016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052u-3000930000-805bcc8ab9ce036eb3ae2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000600000-671b8cc1660c2acc82f62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000390000-bf11d723c2b2a9b752c92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-9000460000-7cdaae4a4948080c98fa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9300860000-0414b9b86cb64faafb632021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000190000-759ea4679f1890ff540c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-008i-0000940000-097fb980b23b0abce4c72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-7392220000-5c6655a344f0badf7f782021-09-22View 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 IDHMDB32834
CRC / DFC (Dictionary of Food Compounds) IDKXK28-U:FOT68-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