SDF/Mol File of Alpha-D-Mannose (C6H12O6)
Identification of Alpha-D-Mannose Chemical Compound
Chemical Formula | C6H12O6 |
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Molecular Weight | 180.15588 g/mol |
IUPAC Name | (2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol |
SMILES String | OCC1OC(O)C(O)C(O)C1O |
InChI | InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 |
InChIKey | WQZGKKKJIJFFOK-PQMKYFCFSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of alpha-D-Mannose 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 alpha-D-Mannose 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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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Alpha-D-Mannose Molecule
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Chemical structure of alpha-D-Mannose
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of alpha-D-Mannose is available in chemical structure page of alpha-D-Mannose, 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 alpha-D-Mannose
The molecular weight of alpha-D-Mannose is available in molecular weight page of alpha-D-Mannose, 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 alpha-D-Mannose
The chemical formula of alpha-D-Mannose is given in chemical formula page of alpha-D-Mannose, 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 alpha-D-Mannose
An alternative way of expressing structural information in text format is InChI. The full standard InChI of alpha-D-Mannose is:
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1
It can provide a standard way to encode the molecular information of alpha-D-Mannose 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 alpha-D-Mannose is:
InChIKey=WQZGKKKJIJFFOK-PQMKYFCFSA-N
The InChIKey may allow easier web searches for alpha-D-Mannose, but it needs to be linked to the full InChI to get back to the original structure of the alpha-D-Mannose since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of alpha-D-Mannose
The alpha-D-Mannose compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of alpha-D-Mannose including the registry numbers are listed below, if available:
- alpha-D-mannopyranose
- alpha-D-Man
- MAN
- alpha-D-Mannose
- 29696-75-1
- (2S,3S,4S,5S,6R)-6-methyloltetrahydropyran-2,3,4,5-tetrol
- (2S,3S,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol
Alpha-D-Mannose Identification Summary Frequently Asked Questions (FAQs)
What’s the alpha-D-Mannose formula? |
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C6H12O6 |
How many atoms and what elements are included in the alpha-D-Mannose molecule? |
24 atom(s) - 12 Hydrogen atom(s), 6 Carbon atom(s), and 6 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the alpha-D-Mannose structure? |
24 bond(s) - 12 non-H bond(s), 1 rotatable bond(s), 1 six-membered ring(s), 5 hydroxyl group(s), 1 primary alcohol(s), 3 secondary alcohol(s), and 1 ether(s) (aliphatic) |
What’s the alpha-D-Mannose’s molar mass? |
180.15588 g/mol |
What’s the SMILES structure of alpha-D-Mannose? |
OCC1OC(O)C(O)C(O)C1O |
What’s the InChI code of alpha-D-Mannose? |
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 |
What’s the InChIKey format of alpha-D-Mannose? |
WQZGKKKJIJFFOK-PQMKYFCFSA-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).