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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:07 UTC
Update Date2019-07-23 06:09:44 UTC
HMDB IDHMDB0031879
Secondary Accession Numbers
  • HMDB31879
Metabolite Identification
Common Name11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate
Description11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate is found in fruits. 11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate is a constituent of Rhodomyrtus tomentosa (hill gooseberry)
Structure
Data?1563862184
Synonyms
ValueSource
11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetic acidGenerator
6,10,10,14,15,21,21-Heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl acetic acidGenerator
Chemical FormulaC32H48O5
Average Molecular Weight512.7205
Monoisotopic Molecular Weight512.350174646
IUPAC Name6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl acetate
Traditional Name6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl acetate
CAS Registry Number35738-25-1
SMILES
CC(=O)OC1CCC2(C)C(CCC3(C)C2C2OC2C24OC(=O)C5(CCC(C)(C)CC25)CCC34C)C1(C)C
InChI Identifier
InChI=1S/C32H48O5/c1-18(33)35-21-10-11-28(6)19(27(21,4)5)9-12-29(7)23(28)22-24(36-22)32-20-17-26(2,3)13-15-31(20,25(34)37-32)16-14-30(29,32)8/h19-24H,9-17H2,1-8H3
InChI KeyRJEUVXAJCYTMIC-UHFFFAOYSA-N
Chemical Taxonomy
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point329 - 331 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.8e-05 g/LALOGPS
logP5.88ALOGPS
logP6.11ChemAxon
logS-6.9ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area65.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity139.02 m³·mol⁻¹ChemAxon
Polarizability59.47 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-1133900000-a049479ffdcd3cb63cb8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000970000-e118c6375cca059cbe12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w91-1002910000-4ead2e5a96daabd417fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00o1-5314900000-c13bd4a036de202c2e92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-1000980000-01ef5cc6f9657fbdc912Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2000920000-7f892af50a6e4959492eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-4110900000-602074bf06e03d91a7c0Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008564
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13818991
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.