| Common Name |
1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol
| Description |
1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol is found in herbs and spices. 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol is a constituent of Acorus calamus (sweet flag).1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol belongs to the family of Tyrosols and Derivatives. These are compounds containing an hydroxyethyl group atached to the C4 carbon of a phenol group.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB31772 (1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol)
| Synonyms |
Not Available
| Chemical Formlia |
C13H20O5
| Average Molecliar Weight |
256.2949
| Monoisotopic Molecliar Weight |
256.13107375
| IUPAC Name |
1-methoxy-1-(2,4,5-trimethoxyphenyl)propan-2-ol
| Traditional Name |
1-methoxy-1-(2,4,5-trimethoxyphenyl)propan-2-ol
| CAS Registry Number |
98205-47-1
| SMILES |
COC(C(C)O)C1=CC(OC)=C(OC)C=C1OC
| InChI Identifier |
InChI=1S/C13H20O5/c1-8(14)13(18-5)9-6-11(16-3)12(17-4)7-10(9)15-2/h6-8,13-14H,1-5H3
| InChI Key |
IXNRGYSRFBDZLB-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Benzenoids
| Sub Class |
Benzene and substituted derivatives
| Direct Parent |
Phenylpropanes
| Alternative Parents |
Benzylethers
Phenoxy compounds
Methoxybenzenes
Anisoles
Alkyl aryl ethers
Secondary alcohols
Dialkyl ethers
Hydrocarbon derivatives
| Substituents |
Phenylpropane
Benzylether
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Secondary alcohol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| 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 Solubility1.28 mg/mLALOGPS
logP1.58ALOGPS
logP1.16ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)14.35ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.15 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity67.4 m3·mol-1ChemAxon
Polarizability27.29 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, Positivesplash10-0a4i-0090000000-c954eab539069e01315dView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0a4r-1190000000-908297f83ad55860c457View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0ab9-4590000000-4d770971d402f00b636bView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-0a4i-0090000000-51061e957c0a627774ecView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-0a4s-1490000000-a515ab8de417fdc2419eView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-0a4i-2930000000-99807cb62003881ce48cView in MoNA
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| 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 |
FDB008445
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB31772
| Metagene Link |
HMDB31772
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: 6H05 (trifluoroacetate)
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: 25191228