Survey with prize
Record Information
Version1.0
Creation date2010-04-08 22:11:20 UTC
Update date2019-11-26 03:10:18 UTC
Primary IDFDB014544
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namebeta-Costic acid
Descriptionbeta-Costic acid, also known as b-costate or β-costic 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. beta-Costic acid is a very weakly acidic compound (based on its pKa).
CAS Number3650-43-9
Structure
Thumb
Synonyms
SynonymSource
b-CostateGenerator
b-Costic acidGenerator
beta-CostateGenerator
Β-costateGenerator
Β-costic acidGenerator
4(15),11(13)-Selinadien-12-Oic acidHMDB
Costic acidHMDB
Costus acidHMDB
D-Arabino-hexose, 2-deoxy-, diethyl dithioacetalHMDB
2-(4a-Methyl-8-methylidene-decahydronaphthalen-2-yl)prop-2-enoateGenerator
4(15),11(13)-Selinadien-12-oic aciddb_source
D-arabino-hexose, 2-deoxy-, Diethyl Dithioacetalbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP3.78ALOGPS
logP3.77ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)5.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity68.1 m³·mol⁻¹ChemAxon
Polarizability27.11 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H22O2
IUPAC name2-(4a-methyl-8-methylidene-decahydronaphthalen-2-yl)prop-2-enoic acid
InChI IdentifierInChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12-13H,1-2,4-9H2,3H3,(H,16,17)
InChI KeyUJQGVDNQDFTTLZ-UHFFFAOYSA-N
Isomeric SMILESCC12CCCC(=C)C1CC(CC2)C(=C)C(O)=O
Average Molecular Weight234.334
Monoisotopic Molecular Weight234.161979948
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
  • 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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.88%; H 9.46%; O 13.66%DFC
Melting PointMp 87-88°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D +23.4 (c, 3 in CHCl3)DFC
Spectroscopic UV Data[neutral] lmax 210 (e 5030) (MeOH) (Berdy)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05ui-0930000000-81fdcba102578ca6359fJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00g3-2980000000-0e8bf46e2d155eb7aa8aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0690000000-d08f1db3f1aa11b752acJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2920000000-2679f0ed5beb4f0099b4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-6910000000-0b902bd30163c5c30828JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0390000000-de032c570ed1c40baa6aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0019-1950000000-8deb01b1d08fbc751152JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02ms-4910000000-27667bbc29f8f3cf5950JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6451579
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35794
CRC / DFC (Dictionary of Food Compounds) IDJRX48-M:JRX48-M
EAFUS IDNot Available
Dr. Duke IDCOSTIC-ACID
BIGG IDNot Available
KNApSAcK IDC00012727
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 / Bioactivities
DescriptorIDDefinitionReference
anti bacterial33282 A substance that kills or slows the growth of bacteria.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).