SDF/Mol File of Carmine (C22H20O13)
Identification of Carmine Chemical Compound
| Chemical Formula | C22H20O13 |
|---|---|
| Molecular Weight | 492.3864 g/mol |
| IUPAC Name | 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracene-2-carboxylic acid |
| SMILES String | Cc3c(C(O)=O)c(O)cc4C(=O)c2c(O)c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2C(=O)c34 |
| InChI | InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21?/m1/s1 |
| InChIKey | DGQLVPJVXFOQEV-TXLRMCOBSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Carmine 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 Carmine 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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Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Carmine Molecule
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Chemical structure of Carmine
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Carmine is available in chemical structure page of Carmine, 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 Carmine
The molecular weight of Carmine is available in molecular weight page of Carmine, 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 Carmine
The chemical formula of Carmine is given in chemical formula page of Carmine, 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 Carmine
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Carmine is:
InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21?/m1/s1
It can provide a standard way to encode the molecular information of Carmine 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 Carmine is:
InChIKey=DGQLVPJVXFOQEV-TXLRMCOBSA-N
The InChIKey may allow easier web searches for Carmine, but it needs to be linked to the full InChI to get back to the original structure of the Carmine since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Carmine
The Carmine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Carmine including the registry numbers are listed below, if available:
- D-glucitol, 1,5-anhydro-1-C-(7-carboxy-9,10-dihydro-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-2-anthracenyl)-, (1R)-
- 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid
- calcium aluminium lacquer with carminic acid
- 1260-17-9
- (1R)-1,5-anhydro-1-(7-carboxy-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)-D-glucitol
- aluminum lake of carminic acid
- carmine aluminum lake
- carmine 40
- carmine 2g
- carmine best's
- CARMINIC ACID
- CARMINATE BORAX
- Carmine
Carmine Identification Summary Frequently Asked Questions (FAQs)
| What’s the Carmine formula? |
|---|
| C22H20O13 |
| How many atoms and what elements are included in the Carmine molecule? |
| 55 atom(s) - 20 Hydrogen atom(s), 22 Carbon atom(s), and 13 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the Carmine structure? |
| 58 bond(s) - 38 non-H bond(s), 15 multiple bond(s), 3 rotatable bond(s), 3 double bond(s), 12 aromatic bond(s), 4 six-membered ring(s), 2 ten-membered ring(s), 1 carboxylic acid(s) (aromatic), 2 ketone(s) (aromatic), 5 hydroxyl group(s), 4 aromatic hydroxyl(s), 1 primary alcohol(s), 3 secondary alcohol(s), and 1 ether(s) (aliphatic) |
| What’s the Carmine’s molar mass? |
| 492.3864 g/mol |
| What’s the SMILES structure of Carmine? |
| Cc3c(C(O)=O)c(O)cc4C(=O)c2c(O)c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2C(=O)c34 |
| What’s the InChI code of Carmine? |
| InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21?/m1/s1 |
| What’s the InChIKey format of Carmine? |
| DGQLVPJVXFOQEV-TXLRMCOBSA-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).