| Common Name |
1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione
| Description |
1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione is found in herbs and spices. 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione is a constituent of Acorus calamus (sweet flag).1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione belongs to the family of Hydroxyquinols and Derivatives. These are compounds conaining a 1,2,4-trihydroxybenzene moiety.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB31771 (1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione)
| Synonyms |
Not Available
| Chemical Formlia |
C12H14O5
| Average Molecliar Weight |
238.2366
| Monoisotopic Molecliar Weight |
238.084123558
| IUPAC Name |
1-(2,4,5-trimethoxyphenyl)propane-1,2-dione
| Traditional Name |
1-(2,4,5-trimethoxyphenyl)propane-1,2-dione
| CAS Registry Number |
2020-84-0
| SMILES |
COC1=CC(OC)=C(OC)C=C1C(=O)C(C)=O
| InChI Identifier |
InChI=1S/C12H14O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-6H,1-4H3
| InChI Key |
UUZQHDNTPXKEID-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 |
Phenoxy compounds
Methoxybenzenes
Benzoyl derivatives
Aryl ketones
Anisoles
Alkyl aryl ethers
Alpha-diketones
Organic oxides
Hydrocarbon derivatives
| Substituents |
Phenylpropane
Anisole
Benzoyl
Phenol ether
Phenoxy compound
Aryl ketone
Methoxybenzene
Alkyl aryl ether
Alpha-diketone
Ketone
Ether
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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 Point129 – 130 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.47 mg/mLALOGPS
logP1.14ALOGPS
logP1.35ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)16.89ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity61.2 m3·mol-1ChemAxon
Polarizability23.83 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, Positivesplash10-0079-0090000000-ca69caf6e8950517fc1aView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0079-0190000000-4b1b307e12b13ea4bfbcView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0006-2930000000-4f90e826461afa3a45a8View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-000i-0090000000-b5056d4d894d14717b6bView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-000i-0690000000-9ad3791a50fc3982d106View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-0bvi-3910000000-cb2354acad1e06051c8fView 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 |
FDB008444
| KNApSAcK ID |
Not Available
| Chemspider ID |
24688363
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB31771
| Metagene Link |
HMDB31771
| METLIN ID |
Not Available
| PubChem Compound |
15172937
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: 6H05
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: 8558499