Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:18:33 UTC
Update Date2023-02-21 17:28:27 UTC
HMDB IDHMDB0040732
Secondary Accession Numbers
  • HMDB40732
Metabolite Identification
Common Name2,7-Oxepanedione
Description2,7-Oxepanedione belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. Based on a literature review very few articles have been published on 2,7-Oxepanedione.
Structure
Data?1677000507
Synonyms
ValueSource
2,7-Oxepanedione, 9ciHMDB
Adipic anhydrideHMDB
Butanedicarboxylic anhydrideHMDB
Hexanedioic acid anhydrideHMDB
Hexanedioic anhydrideHMDB
Chemical FormulaC6H8O3
Average Molecular Weight128.1259
Monoisotopic Molecular Weight128.047344122
IUPAC Nameoxepane-2,7-dione
Traditional Nameoxepane-2,7-dione
CAS Registry Number2035-75-8
SMILES
O=C1CCCCC(=O)O1
InChI Identifier
InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9-5/h1-4H2
InChI KeyJPSKCQCQZUGWNM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassNot Available
Direct ParentLactones
Alternative Parents
Substituents
  • Caprolactone
  • Oxepane
  • Dicarboxylic acid or derivatives
  • Carboxylic acid anhydride
  • Lactone
  • Oxacycle
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point22 °CNot Available
Boiling Point159.00 to 160.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility2755 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.689 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility69.7 g/LALOGPS
logP0.44ALOGPS
logP0.62ChemAxon
logS-0.26ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity29.53 m³·mol⁻¹ChemAxon
Polarizability12.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+126.87631661259
DarkChem[M-H]-121.70831661259
DeepCCS[M+H]+131.89730932474
DeepCCS[M-H]-129.8830932474
DeepCCS[M-2H]-165.78130932474
DeepCCS[M+Na]+140.36430932474
AllCCS[M+H]+126.232859911
AllCCS[M+H-H2O]+121.332859911
AllCCS[M+NH4]+130.732859911
AllCCS[M+Na]+132.032859911
AllCCS[M-H]-123.432859911
AllCCS[M+Na-2H]-125.532859911
AllCCS[M+HCOO]-127.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,7-OxepanedioneO=C1CCCCC(=O)O12292.3Standard polar33892256
2,7-OxepanedioneO=C1CCCCC(=O)O11180.2Standard non polar33892256
2,7-OxepanedioneO=C1CCCCC(=O)O11242.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,7-Oxepanedione GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-afe84e42ecbc34cd502d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,7-Oxepanedione GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,7-Oxepanedione 10V, Positive-QTOFsplash10-004i-4900000000-a2e0c8b528841dd4f2de2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,7-Oxepanedione 20V, Positive-QTOFsplash10-004i-6900000000-1a46867c753b37dc8b692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,7-Oxepanedione 40V, Positive-QTOFsplash10-0a4i-9000000000-c6634181cacd20f1727f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,7-Oxepanedione 10V, Negative-QTOFsplash10-004i-4900000000-4f6ae4773823d32d63d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,7-Oxepanedione 20V, Negative-QTOFsplash10-0059-8900000000-de08d99e7454dbf45dcb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,7-Oxepanedione 40V, Negative-QTOFsplash10-0zfu-9000000000-66dbfa41d52f2f6d30632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,7-Oxepanedione 10V, Negative-QTOFsplash10-004i-1900000000-f9c4511306801303338c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,7-Oxepanedione 20V, Negative-QTOFsplash10-003s-9200000000-7474a91b82515fad58b02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,7-Oxepanedione 40V, Negative-QTOFsplash10-052f-9000000000-da4b9bd62e55d72368592021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,7-Oxepanedione 10V, Positive-QTOFsplash10-056r-8900000000-77ae7acdf4f047ac3f692021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,7-Oxepanedione 20V, Positive-QTOFsplash10-052f-9100000000-58e9252a182a673164e62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,7-Oxepanedione 40V, Positive-QTOFsplash10-0a4l-9000000000-bd8cf226d873372c6b4a2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB020541
KNApSAcK IDNot Available
Chemspider ID493519
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound567658
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1584381
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .