Structure & Deep Data of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone (C16H12O7)
Identification of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone Chemical Compound
| Chemical Formula | C16H12O7 |
|---|---|
| Molecular Weight | 316.26228 g/mol |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-3,6-dihydroxy-7-methoxy-4H-chromen-4-one |
| SMILES String | COc3cc2oc(c1ccc(O)c(O)c1)c(O)c(=O)c2cc3O |
| InChI | InChI=1S/C16H12O7/c1-22-13-6-12-8(5-11(13)19)14(20)15(21)16(23-12)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 |
| InChIKey | DZMMKNCBWCZLDC-UHFFFAOYSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 7-Methoxy-3,6,3',4'-tetrahydroxyflavone molecule contains a total of 37 bond(s). There are 25 non-H bond(s), 14 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 12 aromatic bond(s), 3 six-membered ring(s), 1 ten-membered ring(s), 1 ketone(s) (aromatic), 1 hydroxyl group(s), 3 aromatic hydroxyl(s), and 2 ether(s) (aromatic). Images of the chemical structure of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone are given below:
The 2D chemical structure image of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone is provided here.
The 7-Methoxy-3,6,3',4'-tetrahydroxyflavone molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the 7-Methoxy-3,6,3',4'-tetrahydroxyflavone molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 7-Methoxy-3,6,3',4'-tetrahydroxyflavone Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone
The SMILES string of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone is COc3cc2oc(c1ccc(O)c(O)c1)c(O)c(=O)c2cc3O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 7-Methoxy-3,6,3',4'-tetrahydroxyflavone.
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Structure Data File (SDF/MOL File) of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone
The structure data file (SDF/MOL File) of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone is available for download in the SDF page of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone, which provides the information about the atoms, bonds, connectivity and coordinates of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone. The 7-Methoxy-3,6,3',4'-tetrahydroxyflavone structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone
The molecular formula of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone is available in chemical formula page of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone
The molecular weight of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone is available in molecular weight page of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone
The 7-Methoxy-3,6,3',4'-tetrahydroxyflavone compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone including the various registry numbers, if available:
- LMPK12111595
- 7-Methoxy-3,6,3',4'-tetrahydroxyflavone
7-Methoxy-3,6,3',4'-tetrahydroxyflavone Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone? |
|---|
| C16H12O7 |
| How many atoms and what are the elements included the 7-Methoxy-3,6,3',4'-tetrahydroxyflavone molecule? |
| 35 atom(s) - 12 Hydrogen atom(s), 16 Carbon atom(s), and 7 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the 7-Methoxy-3,6,3',4'-tetrahydroxyflavone structure? |
| 37 bond(s) - 25 non-H bond(s), 14 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 12 aromatic bond(s), 3 six-membered ring(s), 1 ten-membered ring(s), 1 ketone(s) (aromatic), 1 hydroxyl group(s), 3 aromatic hydroxyl(s), and 2 ether(s) (aromatic) |
| What’s the 7-Methoxy-3,6,3',4'-tetrahydroxyflavone’s molecular weight? |
| 316.26228 g/mol |
| What’s the SMILES code of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone? |
| COc3cc2oc(c1ccc(O)c(O)c1)c(O)c(=O)c2cc3O |
| What’s the InChI string of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone? |
| InChI=1S/C16H12O7/c1-22-13-6-12-8(5-11(13)19)14(20)15(21)16(23-12)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 |
| What’s the InChIKey code of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone? |
| DZMMKNCBWCZLDC-UHFFFAOYSA-N |
1608
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).