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SDF/Mol File of D-glycero-D-manno-2-Octulose (C8H16O8)

Identification of D-glycero-D-manno-2-Octulose Chemical Compound

2D chemical structure image of D-glycero-D-manno-2-Octulose
Chemical Formula C8H16O8
Molecular Weight 240.20784 g/mol
IUPAC Name (3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one
SMILES String OCC(O)C(O)C(O)C(O)C(O)C(=O)CO
InChI InChI=1S/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h3,5-11,13-16H,1-2H2/t3-,5-,6-,7-,8-/m1/s1
InChIKey KSHYQYHHIKNYAY-PNAXYBNRSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of D-glycero-D-manno-2-Octulose 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-glycero-D-manno-2-Octulose 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.

3D chemical structure image of D-glycero-D-manno-2-Octulose
Ball-and-stick model of D-glycero-D-manno-2-Octulose

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Input a chemical compound consisting of C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As atom(s)

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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 D-glycero-D-manno-2-Octulose Molecule

  • Chemical structure of D-glycero-D-manno-2-Octulose

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of D-glycero-D-manno-2-Octulose is available in chemical structure page of D-glycero-D-manno-2-Octulose, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of D-glycero-D-manno-2-Octulose

    The molecular weight of D-glycero-D-manno-2-Octulose is available in molecular weight page of D-glycero-D-manno-2-Octulose, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

  • Chemical formula of D-glycero-D-manno-2-Octulose

    The chemical formula of D-glycero-D-manno-2-Octulose is given in chemical formula page of D-glycero-D-manno-2-Octulose, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

  • InChI (IUPAC International Chemical Identifier) information of D-glycero-D-manno-2-Octulose

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of D-glycero-D-manno-2-Octulose is:

    InChI=1S/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h3,5-11,13-16H,1-2H2/t3-,5-,6-,7-,8-/m1/s1

    It can provide a standard way to encode the molecular information of D-glycero-D-manno-2-Octulose 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-glycero-D-manno-2-Octulose is:

    InChIKey=KSHYQYHHIKNYAY-PNAXYBNRSA-N

    The InChIKey may allow easier web searches for D-glycero-D-manno-2-Octulose, but it needs to be linked to the full InChI to get back to the original structure of the D-glycero-D-manno-2-Octulose since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of D-glycero-D-manno-2-Octulose

    The D-glycero-D-manno-2-Octulose compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of D-glycero-D-manno-2-Octulose including the registry numbers are listed below, if available:

    • 13111-79-0
    • D-glycero-D-manno-2-Octulose

D-glycero-D-manno-2-Octulose Identification Summary Frequently Asked Questions (FAQs)

What’s the D-glycero-D-manno-2-Octulose formula?
C8H16O8
How many atoms and what elements are included in the D-glycero-D-manno-2-Octulose molecule?
32 atom(s) - 16 Hydrogen atom(s), 8 Carbon atom(s), and 8 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the D-glycero-D-manno-2-Octulose structure?
31 bond(s) - 15 non-H bond(s), 1 multiple bond(s), 7 rotatable bond(s), 1 double bond(s), 1 ketone(s) (aliphatic), 7 hydroxyl group(s), 2 primary alcohol(s), and 5 secondary alcohol(s)
What’s the D-glycero-D-manno-2-Octulose’s molar mass?
240.20784 g/mol
What’s the SMILES structure of D-glycero-D-manno-2-Octulose?
OCC(O)C(O)C(O)C(O)C(O)C(=O)CO
What’s the InChI code of D-glycero-D-manno-2-Octulose?
InChI=1S/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h3,5-11,13-16H,1-2H2/t3-,5-,6-,7-,8-/m1/s1
What’s the InChIKey format of D-glycero-D-manno-2-Octulose?
KSHYQYHHIKNYAY-PNAXYBNRSA-N

576 The contents of this page can freely be shared if cited as follows:
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).

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