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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:18:33 UTC

Update Date

2023-02-21 17:28:27 UTC

HMDB ID

HMDB0040732

Secondary Accession Numbers

HMDB40732

Metabolite Identification

Common Name

2,7-Oxepanedione

Description

2,7-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,7-Oxepanedione, 9ci	HMDB
Adipic anhydride	HMDB
Butanedicarboxylic anhydride	HMDB
Hexanedioic acid anhydride	HMDB
Hexanedioic anhydride	HMDB

Chemical Formula

C₆H₈O₃

Average Molecular Weight

128.1259

Monoisotopic Molecular Weight

128.047344122

IUPAC Name

oxepane-2,7-dione

Traditional Name

oxepane-2,7-dione

CAS Registry Number

2035-75-8

SMILES

O=C1CCCCC(=O)O1

InChI Identifier

InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9-5/h1-4H2

InChI Key

JPSKCQCQZUGWNM-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Not Available

Direct Parent

Lactones

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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040732)
Cytoplasm (HMDB: HMDB0040732)

Source

Exogenous

Food

Food (HMDB: HMDB0040732)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040732)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	22 °C	Not Available
Boiling Point	159.00 to 160.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	2755 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.689 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	69.7 g/L	ALOGPS
logP	0.44	ALOGPS
logP	0.62	ChemAxon
logS	-0.26	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	29.53 m³·mol⁻¹	ChemAxon
Polarizability	12.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	126.876	31661259
DarkChem	[M-H]-	121.708	31661259
DeepCCS	[M+H]+	131.897	30932474
DeepCCS	[M-H]-	129.88	30932474
DeepCCS	[M-2H]-	165.781	30932474
DeepCCS	[M+Na]+	140.364	30932474
AllCCS	[M+H]+	126.2	32859911
AllCCS	[M+H-H2O]+	121.3	32859911
AllCCS	[M+NH4]+	130.7	32859911
AllCCS	[M+Na]+	132.0	32859911
AllCCS	[M-H]-	123.4	32859911
AllCCS	[M+Na-2H]-	125.5	32859911
AllCCS	[M+HCOO]-	127.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,7-Oxepanedione	O=C1CCCCC(=O)O1	2292.3	Standard polar	33892256
2,7-Oxepanedione	O=C1CCCCC(=O)O1	1180.2	Standard non polar	33892256
2,7-Oxepanedione	O=C1CCCCC(=O)O1	1242.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,7-Oxepanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-9000000000-afe84e42ecbc34cd502d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,7-Oxepanedione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7-Oxepanedione 10V, Positive-QTOF	splash10-004i-4900000000-a2e0c8b528841dd4f2de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7-Oxepanedione 20V, Positive-QTOF	splash10-004i-6900000000-1a46867c753b37dc8b69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7-Oxepanedione 40V, Positive-QTOF	splash10-0a4i-9000000000-c6634181cacd20f1727f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7-Oxepanedione 10V, Negative-QTOF	splash10-004i-4900000000-4f6ae4773823d32d63d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7-Oxepanedione 20V, Negative-QTOF	splash10-0059-8900000000-de08d99e7454dbf45dcb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7-Oxepanedione 40V, Negative-QTOF	splash10-0zfu-9000000000-66dbfa41d52f2f6d3063	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7-Oxepanedione 10V, Negative-QTOF	splash10-004i-1900000000-f9c4511306801303338c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7-Oxepanedione 20V, Negative-QTOF	splash10-003s-9200000000-7474a91b82515fad58b0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7-Oxepanedione 40V, Negative-QTOF	splash10-052f-9000000000-da4b9bd62e55d7236859	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7-Oxepanedione 10V, Positive-QTOF	splash10-056r-8900000000-77ae7acdf4f047ac3f69	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7-Oxepanedione 20V, Positive-QTOF	splash10-052f-9100000000-58e9252a182a673164e6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,7-Oxepanedione 40V, Positive-QTOF	splash10-0a4l-9000000000-bd8cf226d873372c6b4a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020541

KNApSAcK ID

Not Available

Chemspider ID

493519

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

567658

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1584381

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,7-Oxepanedione (HMDB0040732)

MOL for HMDB0040732 (2,7-Oxepanedione)

3D MOL for HMDB0040732 (2,7-Oxepanedione)

3D SDF for HMDB0040732 (2,7-Oxepanedione)

3D-SDF for HMDB0040732 (2,7-Oxepanedione)

PDB for HMDB0040732 (2,7-Oxepanedione)

3D PDB for HMDB0040732 (2,7-Oxepanedione)

SMILES for HMDB0040732 (2,7-Oxepanedione)

INCHI for HMDB0040732 (2,7-Oxepanedione)

Structure for HMDB0040732 (2,7-Oxepanedione)

3D Structure for HMDB0040732 (2,7-Oxepanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra