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Showing Compound 3-Oxo-1,4,11(13)-eudesmatrien-12-oic acid (FDB016640)

Record Information
Version1.0
Creation date2010-04-08 22:12:33 UTC
Update date2025-11-19 01:48:53 UTC
Primary IDFDB016640
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Oxo-1,4,11(13)-eudesmatrien-12-oic acid
Description3-Oxo-1,4,11(13)-eudesmatrien-12-oic acid belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review a small amount of articles have been published on 3-Oxo-1,4,11(13)-eudesmatrien-12-oic acid.
CAS Number135594-80-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-oxo-1,4,11(13)-Eudesmatrien-12-OateGenerator
2-(4a,8-Dimethyl-7-oxo-1,2,3,4,4a,7-hexahydronaphthalen-2-yl)prop-2-enoateHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP2.8ALOGPS
logP3ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.72ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity70.69 m³·mol⁻¹ChemAxon
Polarizability26.6 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H18O3
IUPAC name2-(4a,8-dimethyl-7-oxo-1,2,3,4,4a,7-hexahydronaphthalen-2-yl)prop-2-enoic acid
InChI IdentifierInChI=1S/C15H18O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h5,7,11H,1,4,6,8H2,2-3H3,(H,17,18)
InChI KeyFPCQVGOUFYTXFX-UHFFFAOYSA-N
Isomeric SMILESCC1=C2CC(CCC2(C)C=CC1=O)C(=C)C(O)=O
Average Molecular Weight246.3016
Monoisotopic Molecular Weight246.125594442
Classification
Description Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentEudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
Alternative Parents
Substituents
  • Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
  • Cyclic ketone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.15%; H 7.37%; O 19.49%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D -80 (c, 0.36 in CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Oxo-1,4,11(13)-eudesmatrien-12-oic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-0950000000-6a4e4c8eb69c9811f23aSpectrum
Predicted GC-MS3-Oxo-1,4,11(13)-eudesmatrien-12-oic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-3973000000-ed66a8391adbcc128f8aSpectrum
Predicted GC-MS3-Oxo-1,4,11(13)-eudesmatrien-12-oic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0290000000-3473d0350b4a265533ae2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fb9-1970000000-80da5a295b4459fa520e2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxs-4900000000-ff55f9e677e2634552be2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-ab0bde6a032886fce25b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-0190000000-2ad0debb242a961a3f422016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0g29-5920000000-6137c2857b401009b54e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fb9-0950000000-cea9f17e25eb57afcff72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0040-1920000000-fb9f7491a0338aa3f2382021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-7900000000-3952661ff4e332b98d632021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-667b165b22b6e86fb11b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0790000000-fd79b540f1b9982ce3c02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0900000000-f772b27b5c4bedcbb04a2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID14864220
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37558
CRC / DFC (Dictionary of Food Compounds) IDKRZ62-H:KRZ62-H
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