SDF/Mol File of Benzyl acuminose (C18H26O10)
Identification of Benzyl acuminose Chemical Compound
Chemical Formula | C18H26O10 |
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Molecular Weight | 402.39304 g/mol |
IUPAC Name | (2R,3R,4S,5S,6R)-2-(benzyloxy)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol |
SMILES String | OCC3(O)COC(OCC2OC(OCc1ccccc1)C(O)C(O)C2O)C3O |
InChI | InChI=1S/C18H26O10/c19-8-18(24)9-27-17(15(18)23)26-7-11-12(20)13(21)14(22)16(28-11)25-6-10-4-2-1-3-5-10/h1-5,11-17,19-24H,6-9H2/t11-,12-,13+,14-,15+,16-,17-,18-/m1/s1 |
InChIKey | NJMQSVWMCODQIP-FQXXIRCGSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of benzyl acuminose 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 benzyl acuminose 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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Additional Information for Identifying Benzyl acuminose Molecule
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Chemical structure of benzyl acuminose
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of benzyl acuminose is available in chemical structure page of benzyl acuminose, 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 benzyl acuminose
The molecular weight of benzyl acuminose is available in molecular weight page of benzyl acuminose, 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 benzyl acuminose
The chemical formula of benzyl acuminose is given in chemical formula page of benzyl acuminose, 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 benzyl acuminose
An alternative way of expressing structural information in text format is InChI. The full standard InChI of benzyl acuminose is:
InChI=1S/C18H26O10/c19-8-18(24)9-27-17(15(18)23)26-7-11-12(20)13(21)14(22)16(28-11)25-6-10-4-2-1-3-5-10/h1-5,11-17,19-24H,6-9H2/t11-,12-,13+,14-,15+,16-,17-,18-/m1/s1
It can provide a standard way to encode the molecular information of benzyl acuminose 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 benzyl acuminose is:
InChIKey=NJMQSVWMCODQIP-FQXXIRCGSA-N
The InChIKey may allow easier web searches for benzyl acuminose, but it needs to be linked to the full InChI to get back to the original structure of the benzyl acuminose since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of benzyl acuminose
The benzyl acuminose compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of benzyl acuminose including the registry numbers are listed below, if available:
- 115009-57-9
- benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucopyranoside
- Icariside F2, >=90% (LC/MS-ELSD)
- Icariside F2
- benzyl acuminose
Benzyl acuminose Identification Summary Frequently Asked Questions (FAQs)
What’s the benzyl acuminose formula? |
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C18H26O10 |
How many atoms and what elements are included in the benzyl acuminose molecule? |
54 atom(s) - 26 Hydrogen atom(s), 18 Carbon atom(s), and 10 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the benzyl acuminose structure? |
56 bond(s) - 30 non-H bond(s), 6 multiple bond(s), 7 rotatable bond(s), 6 aromatic bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 6 hydroxyl group(s), 1 primary alcohol(s), 4 secondary alcohol(s), 1 tertiary alcohol(s), 4 ether(s) (aliphatic), and 1 Oxolane(s) |
What’s the benzyl acuminose’s molar mass? |
402.39304 g/mol |
What’s the SMILES structure of benzyl acuminose? |
OCC3(O)COC(OCC2OC(OCc1ccccc1)C(O)C(O)C2O)C3O |
What’s the InChI code of benzyl acuminose? |
InChI=1S/C18H26O10/c19-8-18(24)9-27-17(15(18)23)26-7-11-12(20)13(21)14(22)16(28-11)25-6-10-4-2-1-3-5-10/h1-5,11-17,19-24H,6-9H2/t11-,12-,13+,14-,15+,16-,17-,18-/m1/s1 |
What’s the InChIKey format of benzyl acuminose? |
NJMQSVWMCODQIP-FQXXIRCGSA-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).