SDF/Mol File of D-Erythrulose (C4H8O4)
Identification of D-Erythrulose Chemical Compound
| Chemical Formula | C4H8O4 |
|---|---|
| Molecular Weight | 120.10392 g/mol |
| IUPAC Name | (3R)-1,3,4-trihydroxybutan-2-one |
| SMILES String | OCC(O)C(=O)CO |
| InChI | InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1 |
| InChIKey | UQPHVQVXLPRNCX-GSVOUGTGSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of D-Erythrulose 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 D-Erythrulose 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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Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
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 D-Erythrulose Molecule
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Chemical structure of D-Erythrulose
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of D-Erythrulose is available in chemical structure page of D-Erythrulose, 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 D-Erythrulose
The molecular weight of D-Erythrulose is available in molecular weight page of D-Erythrulose, 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 D-Erythrulose
The chemical formula of D-Erythrulose is given in chemical formula page of D-Erythrulose, 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 D-Erythrulose
An alternative way of expressing structural information in text format is InChI. The full standard InChI of D-Erythrulose is:
InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1
It can provide a standard way to encode the molecular information of D-Erythrulose 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 D-Erythrulose is:
InChIKey=UQPHVQVXLPRNCX-GSVOUGTGSA-N
The InChIKey may allow easier web searches for D-Erythrulose, but it needs to be linked to the full InChI to get back to the original structure of the D-Erythrulose since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of D-Erythrulose
The D-Erythrulose compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of D-Erythrulose including the registry numbers are listed below, if available:
- D-(-)-Erythrulose solution, 1 M in water, >=85.0% (HPLC)
- 40031-31-0
- 2-Butanone, 1,3,4-trihydroxy-, (3R)-
- Glycerotetrulose
- D-Glycero-2-tetrulose
- Erythrulose, (-)-
- Erythrulose, D-
- D-Threulose
- 09058VOU0Z
- (R)-1,3,4-Trihydroxybutan-2-one
- 496-55-9
- D-glycero-Tetrulose
- D-Erythrulose
D-Erythrulose Identification Summary Frequently Asked Questions (FAQs)
| What’s the D-Erythrulose formula? |
|---|
| C4H8O4 |
| How many atoms and what elements are included in the D-Erythrulose molecule? |
| 16 atom(s) - 8 Hydrogen atom(s), 4 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the D-Erythrulose structure? |
| 15 bond(s) - 7 non-H bond(s), 1 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 1 ketone(s) (aliphatic), 3 hydroxyl group(s), 2 primary alcohol(s), and 1 secondary alcohol(s) |
| What’s the D-Erythrulose’s molar mass? |
| 120.10392 g/mol |
| What’s the SMILES structure of D-Erythrulose? |
| OCC(O)C(=O)CO |
| What’s the InChI code of D-Erythrulose? |
| InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1 |
| What’s the InChIKey format of D-Erythrulose? |
| UQPHVQVXLPRNCX-GSVOUGTGSA-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).