Record Information
Version1.0
Creation date2010-04-08 22:08:02 UTC
Update date2018-05-28 22:20:15 UTC
Primary IDFDB008335
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid
Description3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid, also known as 3β-acetoxy-11α-methoxy-12-ursen-28-Oate, 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 3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid.
CAS Number189139-96-6
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility7.2e-05 g/LALOGPS
logP6.41ALOGPS
logP6.66ChemAxon
logS-6.9ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity153.81 m³·mol⁻¹ChemAxon
Polarizability64.26 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC34H54O5
IUPAC namemethyl 10-(acetyloxy)-13-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
InChI IdentifierInChI=1S/C34H54O5/c1-20-11-16-34(29(36)38-10)18-17-32(7)23(27(34)21(20)2)19-24(37-9)28-31(6)14-13-26(39-22(3)35)30(4,5)25(31)12-15-33(28,32)8/h19-21,24-28H,11-18H2,1-10H3
InChI KeyURPWCDDDSKJTOF-UHFFFAOYSA-N
Isomeric SMILESCOC1C=C2C3C(C)C(C)CCC3(CCC2(C)C2(C)CCC3C(C)(C)C(CCC3(C)C12)OC(C)=O)C(=O)OC
Average Molecular Weight542.7896
Monoisotopic Molecular Weight542.397124838
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
  • Dicarboxylic acid or derivatives
  • Methyl ester
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • 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-MS3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01rx-3133690000-99ffd0aade8a351a7552Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-0000390000-46ffb1980124fbe4c3842016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0111950000-fa75290420c4ee7891982016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ncd-2232920000-c42413a138a7968882c72016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1000590000-bdfea08bd1eb3fabeb8a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05ng-3000950000-4248f7f2246bbceb5ad62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05o0-4000910000-c62795611315b98347af2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4l-9000170000-8e92c2f59a99cb4356b52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000020000-005b8c3c7aa68330e0f52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05ox-4000920000-96bf679416f768b563312021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001l-0000930000-ca90c19b5d07a387a3f62021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00e9-1113920000-17963d3f996f2770725d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01bi-6912300000-3e71f6b9868aab8441792021-09-25View 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 IDHMDB31675
CRC / DFC (Dictionary of Food Compounds) IDKMG48-H:DGO41-Z
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
No data available in table
Showing 0 to 0 of 0 entries
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