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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

2012-09-11 23:35:53 UTC

Update Date

2023-02-21 17:26:29 UTC

HMDB ID

HMDB0038310

Secondary Accession Numbers

HMDB38310

Metabolite Identification

Common Name

xi-Tetrahydro-6-propyl-2H-pyran-2-one

Description

xi-Tetrahydro-6-propyl-2H-pyran-2-one belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. xi-Tetrahydro-6-propyl-2H-pyran-2-one is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, XI-tetrahydro-6-propyl-2H-pyran-2-one is considered to be a fatty ester lipid molecule. xi-Tetrahydro-6-propyl-2H-pyran-2-one has been detected, but not quantified, in fats and oils and fruits. This could make XI-tetrahydro-6-propyl-2H-pyran-2-one a potential biomarker for the consumption of these foods.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Δ-octanolide	HMDB

Chemical Formula

C₈H₁₄O₂

Average Molecular Weight

142.1956

Monoisotopic Molecular Weight

142.099379692

IUPAC Name

6-propyloxan-2-one

Traditional Name

6-propyloxan-2-one

CAS Registry Number

Not Available

SMILES

CCCC1CCCC(=O)O1

InChI Identifier

InChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3

InChI Key

FYTRVXSHONWYNE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta_valerolactone
Delta valerolactone
Oxane
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Lactones (LMFA07040017 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038310)
Cytoplasm (HMDB: HMDB0038310)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038310)

Source

Exogenous

Exogenous (HMDB: HMDB0038310)

Food

Food (HMDB: HMDB0038310)

Fruit

Fruits (FooDB: FOOD00871)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0038310)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038310)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.38 g/L	ALOGPS
logP	2.08	ALOGPS
logP	1.98	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	38.45 m³·mol⁻¹	ChemAxon
Polarizability	16.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	130.703	31661259
DarkChem	[M-H]-	127.351	31661259
DeepCCS	[M+H]+	137.212	30932474
DeepCCS	[M-H]-	134.431	30932474
DeepCCS	[M-2H]-	171.371	30932474
DeepCCS	[M+Na]+	146.201	30932474
AllCCS	[M+H]+	131.7	32859911
AllCCS	[M+H-H2O]+	127.1	32859911
AllCCS	[M+NH4]+	136.0	32859911
AllCCS	[M+Na]+	137.3	32859911
AllCCS	[M-H]-	133.7	32859911
AllCCS	[M+Na-2H]-	135.4	32859911
AllCCS	[M+HCOO]-	137.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
xi-Tetrahydro-6-propyl-2H-pyran-2-one	CCCC1CCCC(=O)O1	1956.0	Standard polar	33892256
xi-Tetrahydro-6-propyl-2H-pyran-2-one	CCCC1CCCC(=O)O1	1220.6	Standard non polar	33892256
xi-Tetrahydro-6-propyl-2H-pyran-2-one	CCCC1CCCC(=O)O1	1286.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one EI-B (Non-derivatized)	splash10-006y-9000000000-b4b0181c1887ad4c1088	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one EI-B (Non-derivatized)	splash10-006y-9000000000-b4b0181c1887ad4c1088	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9200000000-338c51d3ab026f347da9	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 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 - xi-Tetrahydro-6-propyl-2H-pyran-2-one 10V, Positive-QTOF	splash10-0006-4900000000-c18552529d5d1f5ac1c2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 20V, Positive-QTOF	splash10-0a4i-9100000000-a1327e58c4a44b5c0206	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 40V, Positive-QTOF	splash10-052f-9000000000-5c143a850f3c41d2cae4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 10V, Negative-QTOF	splash10-0007-6900000000-6e8d481db81742496412	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 20V, Negative-QTOF	splash10-0007-9600000000-bd3c42d7e39b9220eb5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 40V, Negative-QTOF	splash10-0006-9000000000-09a44e348a50c221c6d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 10V, Positive-QTOF	splash10-0a4l-9000000000-8ce4b2e1bf06f7ccfaec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 20V, Positive-QTOF	splash10-0a4i-9000000000-39e05a8e8d11a7e71dab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 40V, Positive-QTOF	splash10-0a4l-9000000000-dd1f2a47d90e1e3e9f68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 10V, Negative-QTOF	splash10-0006-0900000000-79021d3c77ca4f42cfb6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 20V, Negative-QTOF	splash10-0006-7900000000-d513db69b0387d81599f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-Tetrahydro-6-propyl-2H-pyran-2-one 40V, Negative-QTOF	splash10-0006-9200000000-b14086cca0fe28938c9e	2021-09-22	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

FDB017642

KNApSAcK ID

Not Available

Chemspider ID

12252

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12777

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 xi-Tetrahydro-6-propyl-2H-pyran-2-one (HMDB0038310)

MOL for HMDB0038310 (xi-Tetrahydro-6-propyl-2H-pyran-2-one)

3D MOL for HMDB0038310 (xi-Tetrahydro-6-propyl-2H-pyran-2-one)

3D SDF for HMDB0038310 (xi-Tetrahydro-6-propyl-2H-pyran-2-one)

3D-SDF for HMDB0038310 (xi-Tetrahydro-6-propyl-2H-pyran-2-one)

PDB for HMDB0038310 (xi-Tetrahydro-6-propyl-2H-pyran-2-one)

3D PDB for HMDB0038310 (xi-Tetrahydro-6-propyl-2H-pyran-2-one)

SMILES for HMDB0038310 (xi-Tetrahydro-6-propyl-2H-pyran-2-one)

INCHI for HMDB0038310 (xi-Tetrahydro-6-propyl-2H-pyran-2-one)

Structure for HMDB0038310 (xi-Tetrahydro-6-propyl-2H-pyran-2-one)

3D Structure for HMDB0038310 (xi-Tetrahydro-6-propyl-2H-pyran-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra