[(1r,2r,4s,7s,8s,11r,12r,13s,18r)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate (CED0298801)

Record Information
Version1.0
Creation Date2026-08-31 12:30:37 UTC
Update Date2026-08-31 12:30:37 UTC
Accession NumberCHEM344362
Identification
Common Name[(1r,2r,4s,7s,8s,11r,12r,13s,18r)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
ClassSmall Molecule
Description
[(1r,2r,4s,7s,8s,11r,12r,13s,18r)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate is a chemical compound with the formula C28H34O9. With an average molecular weight of 514.60 g/mol, [(1r,2r,4s,7s,8s,11r,12r,13s,18r)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate is a heavy molecule. This substance has been identified in one recorded source, specifically within food, food processing, and cookware related to the preparation of vinegar.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC28H34O9
Average Molecular MassNot Available
Monoisotopic Mass514.220 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C
InChI IdentifierInChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1
InChI KeyKPDOJFFZKAUIOE-WNGDLQANSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014j-0000940000-e3c7abba890a6b92fd3aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ac9-1005900000-c2ec1f5596e3673813d1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9214300000-ac3dee9f3fded529d9f8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-02t9-1000930000-45a049d6ce0b3536f997Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0mxs-2000910000-3108b08c8b322c3f15c9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4j-9004500000-4830d9a5ba4d4894b690Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
19.0Log mg/kg[10:34]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
548Preparation Of VinegarFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)552.729
Click to view 3D structureTransient receptor potential cation channel subfamily M member 2E9PTA2Rattus norvegicusPredicted (SEA)0.467095
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)1025.35
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)840.305
Click to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)434.632
Click to view 3D structureMacrophage migration inhibitory factor homologueQ8I5C5Plasmodium falciparum (isolate 3D7)Predicted (SEA)0.0778492
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)589.163
Click to view 3D structureKappa-type opioid receptorP33534Mus musculusPredicted (SEA)381.773
Click to view 3D structureKappa-type opioid receptorP34975Rattus norvegicusPredicted (SEA)580.989
Solute carrier organic anion transporter family member 1B1 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B1Q9Y6L6HumansPredicted (SEA)415.17
Solute carrier organic anion transporter family member 1B3 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B3Q9NPD5HumansPredicted (SEA)303.534
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)1611.09
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP04150HumansPredicted (SEA)1209.23
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)357.406
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)69.4415
Click to view 3D structureNucleoside diphosphate phosphatase ENTPD5O75356HumansPredicted (SEA)17.9053
11-beta-hydroxysteroid dehydrogenase 1 structureClick to view 3D structure11-beta-hydroxysteroid dehydrogenase 1P28845HumansPredicted (SEA)968.289
Click to view 3D structure11-beta-hydroxysteroid dehydrogenase type 2P80365HumansPredicted (SEA)116.54
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)2247.51
Progesterone receptor structureClick to view 3D structureProgesterone receptorP06401HumansPredicted (SEA)2410.99
Mineralocorticoid receptor structureClick to view 3D structureMineralocorticoid receptorP08235HumansPredicted (SEA)1277.74
Macrophage migration inhibitory factor structureClick to view 3D structureMacrophage migration inhibitory factorP14174HumansPredicted (SEA)378.114
Click to view 3D structurePhospholipase A2P00630Apis melliferaPredicted (SEA)2.88042
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)7325.46
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)3880.71
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available