Record Information
Version1.0
Creation date2010-04-08 22:10:58 UTC
Update date2018-05-29 01:08:36 UTC
Primary IDFDB013911
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name9(11)-Dehydroglycyrrhetic acid
Description9(11)-Dehydroglycyrrhetic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 9(11)-Dehydroglycyrrhetic acid.
CAS Number14884-88-9
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0016 g/LALOGPS
logP7.56ALOGPS
logP6.19ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)4.59ChemAxon
pKa (Strongest Basic)-0.81ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity134.47 m³·mol⁻¹ChemAxon
Polarizability54.67 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC30H46O3
IUPAC name10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14b-octadecahydropicene-2-carboxylic acid
InChI IdentifierInChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8-9,20-21,23,31H,10-18H2,1-7H3,(H,32,33)
InChI KeyDPWVNICGMWYCAP-UHFFFAOYSA-N
Isomeric SMILESCC1(C)C(O)CCC2(C)C1CCC1(C)C2=CC=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O
Average Molecular Weight454.6844
Monoisotopic Molecular Weight454.344695338
Classification
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Cyclic alcohol
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS9(11)-Dehydroglycyrrhetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f9i-0006900000-04165b93b47d97dd9bd1Spectrum
Predicted GC-MS9(11)-Dehydroglycyrrhetic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-1000490000-a6d75b86340ea2aa3dffSpectrum
Predicted GC-MS9(11)-Dehydroglycyrrhetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS9(11)-Dehydroglycyrrhetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0001900000-3bf2aff581e0d60dc72d2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4u-0026900000-f9326c8b4ec067236ffe2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00or-1339200000-5f62c514dd02f90c5b912016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-af0225a84bc8b601b0df2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfu-0003900000-9633d783d43752ffd14b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-2009800000-4631dfaf7cb89dc53b442016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-896a352facf680cb901f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000900000-54601c18d91fb281c7f22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0004900000-bb014666448fa0fa278d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000900000-cddc30d2d912dd3f63b12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0119600000-75d687af9a47a3a865032021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-2941000000-ba591df130c86f1e4ba92021-09-22View Spectrum
NMRNot Available
ChemSpider ID2865866
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID3631339
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35251
CRC / DFC (Dictionary of Food Compounds) IDJJX72-L:JJX60-G
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
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