| Common Name |
(1R,2S,3S,4R)-p-Menthane-2,3-diol
| Description |
(1R,2S,3S,4R)-p-Menthane-2,3-diol is found in herbs and spices. (1R,2S,3S,4R)-p-Menthane-2,3-diol is isolated from peppermint oil(1R,2S,3S,4R)-p-Menthane-2,3-diol belongs to the family of p-Menthane Monoterpenes. These are monoterpenes whose structure is based on the p-menthane backbone.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB35723 ((1R,2S,3S,4R)-p-Menthane-2,3-diol)
| Synonyms |
Not Available
| Chemical Formlia |
C10H20O2
| Average Molecliar Weight |
172.2646
| Monoisotopic Molecliar Weight |
172.146329884
| IUPAC Name |
3-methyl-6-(propan-2-yl)cyclohexane-1,2-diol
| Traditional Name |
3-isopropyl-6-methylcyclohexane-1,2-diol
| CAS Registry Number |
51745-21-2
| SMILES |
CC(C)C1CCC(C)C(O)C1O
| InChI Identifier |
InChI=1S/C10H20O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6-12H,4-5H2,1-3H3
| InChI Key |
WQFGPARDTSBVLU-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
Cyclohexanols
Cyclic alcohols and derivatives
1,2-diols
Hydrocarbon derivatives
| Substituents |
P-menthane monoterpenoid
Monocyclic monoterpenoid
Cyclohexanol
Cyclic alcohol
Secondary alcohol
1,2-diol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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 |
Cytoplasm
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 Solubility19.1 mg/mLALOGPS
logP1.37ALOGPS
logP1.67ChemAxon
logS-0.96ALOGPS
pKa (Strongest Acidic)13.66ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.73 m3·mol-1ChemAxon
Polarizability20.48 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 |
Cytoplasm
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 |
FDB014447
| KNApSAcK ID |
Not Available
| Chemspider ID |
96446
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB35723
| Metagene Link |
HMDB35723
| METLIN ID |
Not Available
| PubChem Compound |
107175
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Cinaciguat (hydrochloride)
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: 14722328
