SDF/Mol File of Ligularine (C19H27NO7)
Identification of Ligularine Chemical Compound
| Chemical Formula | C19H27NO7 |
|---|---|
| Molecular Weight | 381.42018 g/mol |
| IUPAC Name | (1R,4Z,6R,7S)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6,14-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadec-11-en-14-ium-17-olate |
| SMILES String | CC=C1CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3(C)CCC(OC1=O)C23[O-] |
| InChI | InChI=1S/C19H27NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24H,6-11H2,1-3H3/b13-4-/t12-,15-,18-,19?,20?/m1/s1 |
| InChIKey | SORBEBSFUNUXGW-XDIYXNJNSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Ligularine 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 Ligularine 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 Ligularine Molecule
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Chemical structure of Ligularine
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Ligularine is available in chemical structure page of Ligularine, 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 Ligularine
The molecular weight of Ligularine is available in molecular weight page of Ligularine, 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 Ligularine
The chemical formula of Ligularine is given in chemical formula page of Ligularine, 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 Ligularine
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Ligularine is:
InChI=1S/C19H27NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24H,6-11H2,1-3H3/b13-4-/t12-,15-,18-,19?,20?/m1/s1
It can provide a standard way to encode the molecular information of Ligularine 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 Ligularine is:
InChIKey=SORBEBSFUNUXGW-XDIYXNJNSA-N
The InChIKey may allow easier web searches for Ligularine, but it needs to be linked to the full InChI to get back to the original structure of the Ligularine since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Ligularine
The Ligularine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Ligularine including the registry numbers are listed below, if available:
- Ligularine
Ligularine Identification Summary Frequently Asked Questions (FAQs)
| What’s the Ligularine formula? |
|---|
| C19H27NO7 |
| How many atoms and what elements are included in the Ligularine molecule? |
| 54 atom(s) - 27 Hydrogen atom(s), 19 Carbon atom(s), 1 Nitrogen atom(s), and 7 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the Ligularine structure? |
| 56 bond(s) - 29 non-H bond(s), 4 multiple bond(s), 1 rotatable bond(s), 4 double bond(s), 2 five-membered ring(s), 1 eight-membered ring(s), 1 twelve-membered ring(s), 2 ester(s) (aliphatic), 1 positively charged N, 1 quaternary N, 2 hydroxyl group(s), 1 primary alcohol(s), 1 tertiary alcohol(s), and 1 Pyrrolidine(s) |
| What’s the Ligularine’s molar mass? |
| 381.42018 g/mol |
| What’s the SMILES structure of Ligularine? |
| CC=C1CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3(C)CCC(OC1=O)C23[O-] |
| What’s the InChI code of Ligularine? |
| InChI=1S/C19H27NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24H,6-11H2,1-3H3/b13-4-/t12-,15-,18-,19?,20?/m1/s1 |
| What’s the InChIKey format of Ligularine? |
| SORBEBSFUNUXGW-XDIYXNJNSA-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).