| Common Name |
11,12-Dihydrolactaroviolin
| Description |
11,12-Dihydrolactaroviolin is found in mushrooms. 11,12-Dihydrolactaroviolin is isolated from the mushroom Lactarius deterrimus11,12-Dihydrolactaroviolin belongs to the family of Sesquiterpenes. These are terpenes with three consecutive isoprene units.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB35736 (11,12-Dihydrolactaroviolin)
| Synonyms |
| Value |
Source |
1-Formyl-7-isopropyl-4-methylazlieneHMDB
7-Isopropyl-4-methyl-1-azlienecarbaldehydeHMDB
| Chemical Formlia |
C15H16O
| Average Molecliar Weight |
212.2869
| Monoisotopic Molecliar Weight |
212.120115134
| IUPAC Name |
4-methyl-7-(propan-2-yl)azliene-1-carbaldehyde
| Traditional Name |
7-isopropyl-4-methylazliene-1-carbaldehyde
| CAS Registry Number |
24687-70-5
| SMILES |
CC(C)C1=CC2=C(C=O)C=CC2=C(C)C=C1
| InChI Identifier |
InChI=1S/C15H16O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-10H,1-3H3
| InChI Key |
VAMFCHMEVQNLHP-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazliene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Lipids and lipid-like moleclies
| Sub Class |
Prenol lipids
| Direct Parent |
Guaianes
| Alternative Parents |
Azlienes
Aryl-aldehydes
Organic oxides
Hydrocarbon derivatives
| Substituents |
Guaiane sesquiterpenoid
Azliene
Aryl-aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic homopolycyclic compound
| Molecliar Framework |
Aromatic homopolycyclic 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 Point59 – 60 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.1 mg/mLALOGPS
logP3.89ALOGPS
logP4.43ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity68.32 m3·mol-1ChemAxon
Polarizability25.14 Å3ChemAxon
Number of Rings2ChemAxon
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 |
FDB014465
| KNApSAcK ID |
C00020420
| Chemspider ID |
9292496
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB35736
| Metagene Link |
HMDB35736
| METLIN ID |
Not Available
| PubChem Compound |
11117364
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Emetine (dihydrochloride hydrate)
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: 23816469
