Record Information
Version1.0
Creation date2010-04-08 22:12:02 UTC
Update date2019-11-26 03:12:10 UTC
Primary IDFDB015764
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNorecasantalic acid
DescriptionNorecasantalic acid, also known as norecasantalate, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Norecasantalic acid is a weakly acidic compound (based on its pKa).
CAS Number59300-52-6
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.64 g/LALOGPS
logP2.03ALOGPS
logP1.57ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.71ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.16 m³·mol⁻¹ChemAxon
Polarizability19.71 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H16O2
IUPAC name2-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}acetic acid
InChI IdentifierInChI=1S/C11H16O2/c1-10(5-9(12)13)6-3-7-8(4-6)11(7,10)2/h6-8H,3-5H2,1-2H3,(H,12,13)
InChI KeyLDSSHHGVKDZTIX-UHFFFAOYSA-N
Isomeric SMILESCC12C3CC(CC13)C2(C)CC(O)=O
Average Molecular Weight180.2435
Monoisotopic Molecular Weight180.115029756
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 ParentsNot Available
SubstituentsNot Available
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-MSNorecasantalic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00xr-2900000000-b862faef357be8b2419aSpectrum
Predicted GC-MSNorecasantalic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0079-9720000000-c52a9ee9cd826fc87a5dSpectrum
Predicted GC-MSNorecasantalic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0900000000-6391abf71a1be9dacede2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-95caf276da296ef989dd2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-0900000000-f651007f0707c2e412842016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-0900000000-30c5fa0c96fce8a5de962016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002r-1900000000-717e8317c4633828f5dc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-7900000000-6a5e8922de233c4a761d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-0900000000-a68514b1ef373a7991212021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-f1b86528c9f6678e1b5c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0573-4900000000-14a468fbc6c1b46a0cb72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01x0-0900000000-d1712e39f9e8c13a1f872021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01qc-4900000000-73cf27f7780511b23f022021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01wb-6900000000-adb6ea946819a1ee23f82021-09-25View 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 IDHMDB36817
CRC / DFC (Dictionary of Food Compounds) IDKHL04-H:KHL06-J
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00021848
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