Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:12:49 UTC |
---|
Update date | 2018-05-29 01:29:31 UTC |
---|
Primary ID | FDB017062 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Hernandulcin |
---|
Description | Constituent of Lippia dulcis leaves and flowers. Natural sweetener more than 1000 times sweeter than sucrose
Hernandulcin is a sesquiterpene with the molecular formula C15H24O2. By slightly modifying the compound, researchers have identified the two chemical groups which caused the sweet taste - the carbonyl group, and the hydroxyl group. The structure of hernandulcin is very simple, and after a panel of volunteers tasted hernandulcin, it was determined that it was 1,000 times sweeter than sugar. Hernandulcin also has a bitter aftertaste, and does not cause tooth decay, which would make it a good candidate for a mouthwash.; Hernandulcin is an intensely sweet chemical compound gained from the chiefly Mexican and South American plant Lippia dulcis. |
---|
CAS Number | 95602-94-1 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C15H24O2 |
---|
IUPAC name | 6-(2-hydroxy-6-methylhept-5-en-2-yl)-3-methylcyclohex-2-en-1-one |
---|
InChI Identifier | InChI=1S/C15H24O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)10-14(13)16/h6,10,13,17H,5,7-9H2,1-4H3 |
---|
InChI Key | HYQNKKAJVPMBDR-UHFFFAOYSA-N |
---|
Isomeric SMILES | CC(C)=CCCC(C)(O)C1CCC(C)=CC1=O |
---|
Average Molecular Weight | 236.3499 |
---|
Monoisotopic Molecular Weight | 236.177630012 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesquiterpenoids |
---|
Direct Parent | Sesquiterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Bisabolane sesquiterpenoid
- Sesquiterpenoid
- Cyclohexenone
- Tertiary alcohol
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homomonocyclic compound
|
---|
Molecular Framework | Aliphatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Biological location: Source: |
---|
Process | Naturally occurring process: |
---|
Role | Biological role: Industrial application: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | Hernandulcin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-016r-9210000000-8d1cf7e503b734e8ace1 | Spectrum | Predicted GC-MS | Hernandulcin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-9230000000-438e014564b699a21090 | Spectrum | Predicted GC-MS | Hernandulcin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0190000000-e44deea8a6a69cec8d49 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-1950000000-6ef86ce6dee42cb3a431 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-7900000000-6727793c76ad9079a7bd | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-c0031dc201eac6b6350a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-0890000000-7ee6b1e64ee53ab1c532 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-7900000000-ebd8c80bbe4a05800d1b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014r-0390000000-6ed83e70722d3fd3bf0e | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-4940000000-02e21219bcfae41388f7 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-9500000000-093e36227243e20a8baf | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03yr-1920000000-0f2144bb085689d94221 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-066r-9810000000-2bf98549b059d7168644 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05mo-9000000000-c127019f7213afec2fdb | 2021-09-23 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 2744198 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 3504251 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB37906 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | KXQ08-S:KVY69-L |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | C00003144 |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Hernandulcin |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|