MiMeDB: Showing metabocard for Lavander lactone (MMDBc0047722)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:39:39 UTC

Update Date

2024-04-30 20:29:03 UTC

Metabolite ID

MMDBc0047722

Metabolite Identification

Common Name

Lavander lactone

Description

Lavander lactone, or 4-hydroxy-4-methyl-5-hexenoic acid gamma lactone is used as a food additive [EAFUS] ('EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]'). 4-Hydroxy-4-methyl-5-hexenoic acid gamma lactone belongs to the family of Lactones. These are cyclicA esters of hydroxyA carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring [1].

Structure

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

Synonyms

Value	Source
4-Hydroxy-4-methyl-5-hexenoate g lactone	Generator
4-Hydroxy-4-methyl-5-hexenoate gamma lactone	Generator
4-Hydroxy-4-methyl-5-hexenoate γ lactone	Generator
4-Hydroxy-4-methyl-5-hexenoic acid g lactone	Generator
4-Hydroxy-4-methyl-5-hexenoic acid γ lactone	Generator
4-Methyl-4-vinyl-1,4-butanolide	HMDB
4-Methyl-4-vinylbutyrolactone	HMDB
4-Methyl-5-hexen-4-olide	HMDB
5-Ethenyl-5-methyl-2(3H)-furanone	HMDB
5-Ethenyl-5-methyloxolan-2-one	HMDB
5-Ethenyldihydro-5-methyl-2(3H)-furanone	HMDB
5-Methyl-5-vinyldihydro-2(3H)-furanone	HMDB
Dihydro-5-methyl-5-vinyl-2(3H)-furanone	HMDB
Dihydro-5-methyl-5-vinylfuran-2(3H)-one	HMDB
Laquo gammaraquo -vinyl-laquo gammaraquo -valerolactone	HMDB
Lavander lactone	HMDB
Lavender lactone	HMDB

Molecular Formula

C₇H₁₀O₂

Average Mass

126.155

Monoisotopic Mass

126.068079562

IUPAC Name

5-ethenyl-5-methyloxolan-2-one

Traditional Name

5-ethenyl-5-methyloxolan-2-one

CAS Registry Number

Not Available

SMILES

CC1(CCC(=O)O1)C=C

InChI Identifier

InChI=1S/C7H10O2/c1-3-7(2)5-4-6(8)9-7/h3H,1,4-5H2,2H3

InChI Key

QESPSAHXYXIGBG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Gamma butyrolactone
Tetrahydrofuran
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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	9.66 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.22	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Basic)	-7.1	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	1	ChemAxon
Refractivity	33.78 m³·mol⁻¹	ChemAxon
Polarizability	13.15 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0bvl-9200000000-288aefec213df99a77a2	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0bvl-9200000000-288aefec213df99a77a2	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gdl-9000000000-55b8188b9d924876ed81	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-2900000000-fa61e83a2322102e7fa1	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kdi-9400000000-9f4df5bc0701e56a4441	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1000-9000000000-456d2a5525482b95dc80	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-3900000000-173ee627c0b4ffa9718f	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-9600000000-1e06bc9a5ae34c41f055	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9000000000-92debe2684efa4ba31fe	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9200000000-caa88bd7cedaf2124bc1	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ugi-9000000000-6cb361c9af7839531572	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gbc-9000000000-71460161a8d02092ce26	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ar0-9300000000-f7141c758cf6863f1f63	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-a1fc0ad10dc676a37041	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxu-9000000000-471a27dbfa771562fb4b	2021-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Leaves	Camellia sinensis	FooDB	31437929
Plant		Vitis	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Leaves		FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0032333

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004423

KNApSAcK ID

Not Available

Chemspider ID

92625

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102550

PDB ID

Not Available

ChEBI ID

52939

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD: Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning. J Agric Food Chem. 2009 Nov 11;57(21):10313-22. doi: 10.1021/jf902586n. [PubMed:19845354 ]
EAFUS: Everything Added to Food in the United States. [Link]

Showing metabocard for Lavander lactone (MMDBc0047722)

MOL for #<Metabolite:0x00007fecf143d0b0>

3D MOL for #<Metabolite:0x00007fecf143d0b0>

3D SDF for #<Metabolite:0x00007fecf143d0b0>

3D-SDF for #<Metabolite:0x00007fecf143d0b0>

PDB for #<Metabolite:0x00007fecf143d0b0>

3D PDB for #<Metabolite:0x00007fecf143d0b0>

SMILES for #<Metabolite:0x00007fecf143d0b0>

INCHI for #<Metabolite:0x00007fecf143d0b0>

Structure for #<Metabolite:0x00007fecf143d0b0>

3D Structure for #<Metabolite:0x00007fecf143d0b0>