ContaminantDB: Jasmine ketolactone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 21:32:37 UTC

Update Date

2016-11-09 01:17:50 UTC

Accession Number

CHEM024176

Identification

Common Name

Jasmine ketolactone

Class

Small Molecule

Description

Jasmine ketolactone is found in herbs and spices. Jasmine ketolactone is a constituent of Italian jasmine oil (Jasminum grandiflorum)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1R,7Z,10S)-4-Oxabicyclo[8.3.0]tridec-7-ene-3,11-dione	HMDB
1,4,5,8,8a,10,11,11a-Octahydrocyclopent[D]oxecin-2,9-dione, 9ci	HMDB
5'-Hydroxyjasmonic acid lactone	HMDB
Jasmine oil ketolactone	HMDB

Chemical Formula

C₁₂H₁₆O₃

Average Molecular Mass

208.254 g/mol

Monoisotopic Mass

208.110 g/mol

CAS Registry Number

70981-24-7

IUPAC Name

1H,2H,4H,5H,8H,8aH,9H,10H,11H,11aH-cyclopenta[d]oxecine-2,9-dione

Traditional Name

1H,4H,5H,8H,8aH,10H,11H,11aH-cyclopenta[d]oxecine-2,9-dione

SMILES

O=C1CCC2CC(=O)OCC\C=C/CC12

InChI Identifier

InChI=1S/C12H16O3/c13-11-6-5-9-8-12(14)15-7-3-1-2-4-10(9)11/h1-2,9-10H,3-8H2/b2-1-

InChI Key

DINQMNROFIPFOH-UPHRSURJSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxocins

Sub Class

Not Available

Direct Parent

Oxocins

Alternative Parents

Substituents

Oxocin
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.69 g/L	ALOGPS
logP	1.55	ALOGPS
logP	1.64	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	-6.9	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	56.99 m³·mol⁻¹	ChemAxon
Polarizability	22.09 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-2900000000-c3e21ea3434d2f1fc7ab	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0790000000-768dc90cc91a7cb42f67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0693-4920000000-ee74478677c909bafa3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9100000000-33dc22ebb942fce2a30c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0290000000-704901fd52c1b8d36a69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-4950000000-e59091e25c06faad9d45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0btd-9600000000-c378ed1f699070ac3795	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-65fdf834be31e8e78310	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0290000000-2bf335c68736debf0c7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0920000000-3082ce6f00ee0500c8aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0970000000-7dc3c2c4cc4d74d6e54e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-0930000000-3229b9e0fa69249c6d46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03xs-0900000000-e43c592846e8022e56ea	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0030150

FooDB ID

FDB001958

Phenol Explorer ID

Not Available

KNApSAcK ID

C00057513

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

19240450

ChEBI ID

173593

PubChem Compound ID

21134279

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

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.

Jasmine ketolactone (CHEM024176)

Structure for CHEM024176: Jasmine ketolactone