SDF/Mol File of Glycyrrhizin (C42H62O16)
Identification of Glycyrrhizin Chemical Compound
| Chemical Formula | C42H62O16 |
|---|---|
| Molecular Weight | 822.93208 g/mol |
| IUPAC Name | 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid |
| SMILES String | CC17CCC(C)(CC1C6=CC(=O)C5C4(C)CCC(OC2OC(C(O)C(O)C2OC3OC(C(O)C(O)C3O)C(O)=O)C(O)=O)C(C)(C)C4CCC5(C)C6(C)CC7)C(O)=O |
| InChI | InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54) |
| InChIKey | LPLVUJXQOOQHMX-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of glycyrrhizin 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 glycyrrhizin 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.
Search Another SDF·MOL File
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- CAS #: 64-17-5
- Formula: C2H5OH
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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 Glycyrrhizin Molecule
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Chemical structure of glycyrrhizin
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of glycyrrhizin is available in chemical structure page of glycyrrhizin, 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 glycyrrhizin
The molecular weight of glycyrrhizin is available in molecular weight page of glycyrrhizin, 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 glycyrrhizin
The chemical formula of glycyrrhizin is given in chemical formula page of glycyrrhizin, 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 glycyrrhizin
An alternative way of expressing structural information in text format is InChI. The full standard InChI of glycyrrhizin is:
InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)
It can provide a standard way to encode the molecular information of glycyrrhizin 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 glycyrrhizin is:
InChIKey=LPLVUJXQOOQHMX-UHFFFAOYSA-N
The InChIKey may allow easier web searches for glycyrrhizin, but it needs to be linked to the full InChI to get back to the original structure of the glycyrrhizin since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of glycyrrhizin
The glycyrrhizin compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of glycyrrhizin including the registry numbers are listed below, if available:
- 6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
- 6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
- I04-0100
- .alpha.-D-Glucopyranosiduronic acid, (3.beta.,20.beta.)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-.beta.-D-glucopyranuronosyl-
- AR-1D7960
- .alpha.-D-Glucopyranosiduronic acid,20.beta.)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-.beta.-D-glucopyranuronosyl-
- Glycrrhizin
- 29-Hydroxy-11,29-dioxoolean-12-en-3-yl 2-O-hexopyranuronosylhexopyranosiduronic acid
- Glycyrrhizin (Glycyrrhizic Acid)
- 1405-86-3
- Liquorice
- Glycyrrhizic acid
- glycyrrhizin
Glycyrrhizin Identification Summary Frequently Asked Questions (FAQs)
| What’s the glycyrrhizin formula? |
|---|
| C42H62O16 |
| How many atoms and what elements are included in the glycyrrhizin molecule? |
| 120 atom(s) - 62 Hydrogen atom(s), 42 Carbon atom(s), and 16 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the glycyrrhizin structure? |
| 126 bond(s) - 64 non-H bond(s), 5 multiple bond(s), 7 rotatable bond(s), 5 double bond(s), 7 six-membered ring(s), 4 ten-membered ring(s), 3 carboxylic acid(s) (aliphatic), 1 ketone(s) (aliphatic), 8 hydroxyl group(s), 5 secondary alcohol(s), and 4 ether(s) (aliphatic) |
| What’s the glycyrrhizin’s molar mass? |
| 822.93208 g/mol |
| What’s the SMILES structure of glycyrrhizin? |
| CC17CCC(C)(CC1C6=CC(=O)C5C4(C)CCC(OC2OC(C(O)C(O)C2OC3OC(C(O)C(O)C3O)C(O)=O)C(O)=O)C(C)(C)C4CCC5(C)C6(C)CC7)C(O)=O |
| What’s the InChI code of glycyrrhizin? |
| InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54) |
| What’s the InChIKey format of glycyrrhizin? |
| LPLVUJXQOOQHMX-UHFFFAOYSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).