Formula 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 |
Chemical Formula Description
The Ligularine molecule contains a total of 54 atom(s). There are 27 Hydrogen atom(s), 19 Carbon atom(s), 1 Nitrogen atom(s), and 7 Oxygen atom(s). A chemical formula of Ligularine can therefore be written as:
C19H27NO7
The chemical formula of Ligularine shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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Additional Information for Identifying Ligularine Molecule
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Structure Data File (SDF/MOL File) of Ligularine
The structure data file (SDF/MOL File) of Ligularine is available for download in the SDF page of Ligularine providing the information about the atoms, bonds, connectivity and coordinates of Ligularine, which is not completely available in the chemical formula representation. The Ligularine structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Ligularine
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 in the chemical formula of Ligularine 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 weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of Ligularine.
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InChI (IUPAC International Chemical Identifier) information of Ligularine
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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 have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Ligularine including the registry numbers is given below, if available:
- Ligularine
Ligularine Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Ligularine? |
|---|
| C19H27NO7 |
| How many atoms and what are they in the Ligularine structure? |
| 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 are they 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 molecular weight of Ligularine? |
| 381.42018 g/mol |
| What’s the SMILES string of Ligularine? |
| CC=C1CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3(C)CCC(OC1=O)C23[O-] |
| What’s the InChI 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 of Ligularine? |
| SORBEBSFUNUXGW-XDIYXNJNSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).