| Common Name |
p-Menth-1-ene-8-thiol
| Description |
p-Menth-1-ene-8-thiol is found in citrus. p-Menth-1-ene-8-thiol is a powerfli flavour constituent of grapefruit juice detectable at 10 4 ppb (equiv. to 10 4 mg per ton of water) p-Menth-1-ene-8-thiol belongs to the family of Monocyclic Monoterpenes. These are monoterpenes containing 1 ring in the isoprene chain.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB35703 (p-Menth-1-ene-8-thiol)
| Synonyms |
| Value |
Source |
1-P-Menthen-8-thiolHMDB
1-P-Menthene-8-thiolHMDB
4-(1-mercapto-1-Methylethyl)-1-methylcyclohexeneHMDB
8-mercapto-P-Menth-1-eneHMDB
a,a,4-Trimethyl-3-cyclohexene-1-methanethiol, 9ciHMDB
alpha,alpha,4-Trimethyl-3-cyclohexene-1-methanethiolHMDB
alpha,alpha,4-Trimethylcyclohex-3-ene-1-methanethiolHMDB
FEMA 3700HMDB
P-1-Menthen-8-thiolHMDB
P-1-Menthene-8-thiolHMDB
P-Menth-1-en-8-thiolHMDB
| Chemical Formlia |
C10H18S
| Average Molecliar Weight |
170.315
| Monoisotopic Molecliar Weight |
170.112921266
| IUPAC Name |
2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol
| Traditional Name |
grapefruit mercaptan
| CAS Registry Number |
71159-90-5
| SMILES |
CC1=CCC(CC1)C(C)(C)S
| InChI Identifier |
InChI=1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3
| InChI Key |
ZQPCOAKGRYBBMR-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Lipids and lipid-like moleclies
| Sub Class |
Prenol lipids
| Direct Parent |
Menthane monoterpenoids
| Alternative Parents |
Monocyclic monoterpenoids
Alkylthiols
Hydrocarbon derivatives
| Substituents |
P-menthane monoterpenoid
Monocyclic monoterpenoid
Alkylthiol
Hydrocarbon derivative
Organoslifur compound
Aliphatic homomonocyclic compound
| Molecliar Framework |
Aliphatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Cell signaling
Fuel and energy storage
Fuel or energy source
Membrane integrity/stability
Nutrient
| Application |
Nutrient
Stabilizers
Surfactants and Emlisifiers
| Cellliar locations |
Extracellliar
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.03 mg/mLALOGPS
logP4.46ALOGPS
logP3.22ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)9.96ChemAxon
pKa (Strongest Basic)-9.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity54.59 m3·mol-1ChemAxon
Polarizability20.89 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Extracellliar
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| 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
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB014423
| KNApSAcK ID |
Not Available
| Chemspider ID |
4932553
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB35703
| Metagene Link |
HMDB35703
| METLIN ID |
Not Available
| PubChem Compound |
6427135
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Fosfluconazole
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.. .
|
PMID: 15276073