Record Information
Version1.0
Creation date2010-04-08 22:10:28 UTC
Update date2018-05-29 01:02:28 UTC
Primary IDFDB013005
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6beta-Hydroxy-3-oxo-12-oleanen-28-oic acid
Description6beta-Hydroxy-3-oxo-12-oleanen-28-oic 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 6beta-Hydroxy-3-oxo-12-oleanen-28-oic acid.
CAS Number32337-18-1
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0023 g/LALOGPS
logP5.8ALOGPS
logP5.85ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)4.64ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity134.39 m³·mol⁻¹ChemAxon
Polarizability55 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC30H46O4
IUPAC name8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
InChI IdentifierInChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-21,23,31H,9-17H2,1-7H3,(H,33,34)
InChI KeyGBMBQYFNPMVAMS-UHFFFAOYSA-N
Isomeric SMILESCC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5C(O)CC34C)C2C1)C(O)=O
Average Molecular Weight470.6838
Monoisotopic Molecular Weight470.33960996
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
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • 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

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS6beta-Hydroxy-3-oxo-12-oleanen-28-oic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052r-0253900000-8a2b2a29b078779e90d5Spectrum
Predicted GC-MS6beta-Hydroxy-3-oxo-12-oleanen-28-oic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f6t-2033293000-bfa78f11043349be910aSpectrum
Predicted GC-MS6beta-Hydroxy-3-oxo-12-oleanen-28-oic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS6beta-Hydroxy-3-oxo-12-oleanen-28-oic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0000900000-069c9f591be27d2f571d2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pbi-0110900000-b9ada9069e8172a9f2a72016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar0-4292700000-ddee1fdd6b7107cf1a962016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000900000-39077b7dde4e4f05698b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05r0-0000900000-8078459ea95444a5538b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-8001900000-7a90cff8fb9309c671012016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0101900000-d4c770563ca3a13837e52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zmr-0330900000-c933074502da09486a8b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-2931000000-898e10486947247185752021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000900000-d60788820b8857f5a5d52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0001900000-e7d6ff440ead7d1c4de92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-0000900000-5fa2351b1552b8b1591c2021-09-22View 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 IDHMDB34508
CRC / DFC (Dictionary of Food Compounds) IDHNS75-V:HNS77-X
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