Record Information
Version1.0
Creation date2010-04-08 22:10:45 UTC
Update date2018-05-29 01:05:31 UTC
Primary IDFDB013508
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Teresantalic acid
Descriptionalpha-Teresantalic acid, also known as a-teresantalate, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a significant number of articles have been published on alpha-Teresantalic acid.
CAS Number562-66-3
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility3.66 g/LALOGPS
logP1.72ALOGPS
logP1.63ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)4.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.61 m³·mol⁻¹ChemAxon
Polarizability17.93 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H14O2
IUPAC name2,3-dimethyltricyclo[2.2.1.0²,⁶]heptane-3-carboxylic acid
InChI IdentifierInChI=1S/C10H14O2/c1-9(8(11)12)5-3-6-7(4-5)10(6,9)2/h5-7H,3-4H2,1-2H3,(H,11,12)
InChI KeyQHDPITNBVDSMQH-UHFFFAOYSA-N
Isomeric SMILESCC12C3CC(CC13)C2(C)C(O)=O
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
Classification
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Bornane monoterpenoid
  • 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
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSalpha-Teresantalic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00xu-2900000000-84d8d0e04d0955f6c8f1Spectrum
Predicted GC-MSalpha-Teresantalic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9620000000-eae33dd4766a4cbf6202Spectrum
Predicted GC-MSalpha-Teresantalic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-cc9c9487e3e8e97b123c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-0900000000-9ef899007f9502ae86cd2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-0900000000-bfc9eac7b37bc4c8f48a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-90bf545bd2243281535e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-0900000000-859b9879c4b045fd1b3a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-0900000000-a7211077df9000bb6f7a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-349584a3f625d5b5807f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-349584a3f625d5b5807f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-0900000000-de35434b9562908ce8cc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-0a155e09381e306d8db52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-0900000000-a3f680333ca05e2c33dc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ba-0900000000-e90b61b9fb74a09f3d172021-09-24View Spectrum
NMRNot Available
ChemSpider ID4479458
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5321816
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34922
CRC / DFC (Dictionary of Food Compounds) IDJKV94-Q:JDV00-O
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00011066
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
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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