SDF/Mol File 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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 7-Methoxy-3,6,3',4'-tetrahydroxyflavone Molecule
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Chemical structure of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone is available in chemical structure page of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone
The chemical formula of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone is given 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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InChI (IUPAC International Chemical Identifier) information of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone is:
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
It can provide a standard way to encode the molecular information of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone is:
InChIKey=DZMMKNCBWCZLDC-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 7-Methoxy-3,6,3',4'-tetrahydroxyflavone, but it needs to be linked to the full InChI to get back to the original structure of the 7-Methoxy-3,6,3',4'-tetrahydroxyflavone since the full standard InChI cannot be reconstructed from the InChIKey.
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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 named differently depending on the various situations of industrial applications. Other names (synonyms) of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone including the registry numbers are listed below, 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 7-Methoxy-3,6,3',4'-tetrahydroxyflavone formula? |
|---|
| C16H12O7 |
| How many atoms and what elements are included in 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 in 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 molar mass? |
| 316.26228 g/mol |
| What’s the SMILES structure of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone? |
| COc3cc2oc(c1ccc(O)c(O)c1)c(O)c(=O)c2cc3O |
| What’s the InChI code 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 format of 7-Methoxy-3,6,3',4'-tetrahydroxyflavone? |
| DZMMKNCBWCZLDC-UHFFFAOYSA-N |
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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).