Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:37:43 UTC |
---|
Update Date | 2022-03-07 02:52:36 UTC |
---|
HMDB ID | HMDB0030575 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Tetramethylscutellarein |
---|
Description | Tetramethylscutellarein, also known as 4',5,6,7-tetramethoxyflavone or 5-methoxysalvigenin, belongs to the class of organic compounds known as 7-O-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, tetramethylscutellarein is considered to be a flavonoid lipid molecule. Tetramethylscutellarein is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, tetramethylscutellarein is found, on average, in the highest concentration within sweet oranges. Tetramethylscutellarein has also been detected, but not quantified, in herbs, spices, tea. This could make tetramethylscutellarein a potential biomarker for the consumption of these foods. Tetramethylscutellarein is isolated from Salvia officinalis (sage) leaves. |
---|
Structure | COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1 InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3 |
---|
Synonyms | Value | Source |
---|
Tetra-O-methylscutellarein | ChEBI | 4', 5,6,7-Tetramethoxyflavone | HMDB | 4',5,6,7-Tetramethoxy-flavone | HMDB | 5,6,7,4'-Tetramethoxyflavone | HMDB | 5,6,7-Trimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one | HMDB | 5,6,7-Trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one | HMDB | Flavone, 4',5,6,7-tetramethoxy- (8ci) | HMDB | Flavone, 5,6,7,4'-tetramethoxy | HMDB | Scutellarein 5,6,7,4'-tetramethyl ether | HMDB | Scutellarein tetramethyl ether | HMDB | Scutellarein tetramethylether | HMDB | Tetramethyl-O-scutellarin | HMDB | Tetramethylscutellarein | HMDB | 4',5,6,7-Tetramethoxyflavone | MeSH | 4’,5,6,7-Tetramethoxyflavone | HMDB | 5,6,7,4’-Tetramethoxyflavone | HMDB | 5-Methoxysalvigenin | HMDB | Pectolinarigenin dimethyl ether | HMDB |
| Show more...
---|
Chemical Formula | C19H18O6 |
---|
Average Molecular Weight | 342.3426 |
---|
Monoisotopic Molecular Weight | 342.110338308 |
---|
IUPAC Name | 5,6,7-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one |
---|
Traditional Name | 4',5,6,7-tetramethoxyflavone |
---|
CAS Registry Number | 1168-42-9 |
---|
SMILES | COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1 |
---|
InChI Identifier | InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3 |
---|
InChI Key | URSUMOWUGDXZHU-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Flavonoids |
---|
Sub Class | O-methylated flavonoids |
---|
Direct Parent | 7-O-methylated flavonoids |
---|
Alternative Parents | |
---|
Substituents | - 4p-methoxyflavonoid-skeleton
- 5-methoxyflavonoid-skeleton
- 6-methoxyflavonoid-skeleton
- 7-methoxyflavonoid-skeleton
- Flavone
- Chromone
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Methoxybenzene
- Anisole
- Phenol ether
- Pyranone
- Alkyl aryl ether
- Monocyclic benzene moiety
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | |
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Tetramethylscutellarein GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-0549000000-36230e769480442bc7e0 | 2017-07-27 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tetramethylscutellarein GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Experimental LC-MS/MS | LC-MS/MS Spectrum - Tetramethylscutellarein LC-ESI-qTof , Positive-QTOF | splash10-00di-0901000000-92a507468e91bbb0f99f | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Tetramethylscutellarein , positive-QTOF | splash10-03ea-0696000000-2a2036cf1aa52e145023 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Tetramethylscutellarein , positive-QTOF | splash10-01ox-0369000000-38efb629b1fb86a82bb8 | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylscutellarein 10V, Positive-QTOF | splash10-0006-0009000000-378d17496375ca581aa0 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylscutellarein 20V, Positive-QTOF | splash10-0006-0009000000-1c1bec467a4824109868 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylscutellarein 40V, Positive-QTOF | splash10-03e9-1494000000-282dead7c6482eb9cf13 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylscutellarein 10V, Negative-QTOF | splash10-0006-0009000000-ccd544873ea637418bc5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylscutellarein 20V, Negative-QTOF | splash10-0006-0009000000-498bca5d53bf1812d46a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylscutellarein 40V, Negative-QTOF | splash10-057i-1391000000-d2ee0102f8e8757b6f0a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylscutellarein 10V, Negative-QTOF | splash10-0006-0009000000-c092851bf08ad86bb4d5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylscutellarein 20V, Negative-QTOF | splash10-002g-0049000000-72cca8335478dc91539f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylscutellarein 10V, Positive-QTOF | splash10-0006-0009000000-64ce196904b844e80563 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylscutellarein 20V, Positive-QTOF | splash10-0006-0009000000-b218ce495b244b76557b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetramethylscutellarein 40V, Positive-QTOF | splash10-0ufs-0369000000-3a05341a85bcb9bd8891 | 2021-09-24 | Wishart Lab | View Spectrum |
| Show more...
---|
Biological Properties |
---|
Cellular Locations | |
---|
Biospecimen Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
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 |
---|
Phenol Explorer Compound ID | 244 |
---|
FooDB ID | FDB002465 |
---|
KNApSAcK ID | C00003841 |
---|
Chemspider ID | 86762 |
---|
KEGG Compound ID | C14472 |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 96118 |
---|
PDB ID | Not Available |
---|
ChEBI ID | 34357 |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | rw1698851 |
---|
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.. .
|
---|