Structure & Deep Data of Fagomine (C6H13NO3)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Fagomine molecule contains a total of 23 bond(s). There are 10 non-H bond(s), 1 rotatable bond(s), 1 six-membered ring(s), 1 secondary amine(s) (aliphatic), 3 hydroxyl group(s), 1 primary alcohol(s), and 2 secondary alcohol(s). Images of the chemical structure of Fagomine are given below:

The 2D chemical structure image of Fagomine is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Fagomine are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of Fagomine is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Fagomine. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Fagomine Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of Fagomine

  The SMILES string of Fagomine is OCC1NCCC(O)C1O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Fagomine.

• Structure Data File (SDF/MOL File) of Fagomine

  The structure data file (SDF/MOL File) of Fagomine is available for download in the SDF page of Fagomine, which provides the information about the atoms, bonds, connectivity and coordinates of Fagomine. The Fagomine structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of Fagomine

  The molecular formula of Fagomine is available in chemical formula page of Fagomine, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of Fagomine

  The molecular weight of Fagomine is available in molecular weight page of Fagomine, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

• Other names (synonyms) or registry numbers of Fagomine

  The Fagomine compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Fagomine including the various registry numbers, if available:

  • BDBM50379024
  • (?)-Fagomine
  • 3,4-Piperidinediol,2-(hydroxymethyl)-, (2R,3R,4R)-
  • (2R,3R,4R)-2-Hydroxymethyl-piperidine-3,4-diol
  • D-arabino-Hexitol, 1,2,5-trideoxy-1,5-imino-
  • AR-1A2863
  • 3665AH
  • KST-1A5607
  • 1M10C1P4SM
  • SureCN142574

  • 3,4-Piperidinediol, 2-(hydroxymethyl)-, (2R,3R,4R)-
  • 1,2,5-Trideoxy-1,5-imino-D-arabino-hexitol
  • D-Fagomine
  • 53185-12-9
  • Fagomine
  • W-5793
  • BDBM50240725

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Fagomine Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Fagomine?
C6H13NO3
How many atoms and what are the elements included the Fagomine molecule?
23 atom(s) - 13 Hydrogen atom(s), 6 Carbon atom(s), 1 Nitrogen atom(s), and 3 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the Fagomine structure?
23 bond(s) - 10 non-H bond(s), 1 rotatable bond(s), 1 six-membered ring(s), 1 secondary amine(s) (aliphatic), 3 hydroxyl group(s), 1 primary alcohol(s), and 2 secondary alcohol(s)
What’s the Fagomine’s molecular weight?
147.17232 g/mol
What’s the SMILES code of Fagomine?
OCC1NCCC(O)C1O
What’s the InChI string of Fagomine?
InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5-,6-/m1/s1
What’s the InChIKey code of Fagomine?
YZNNBIPIQWYLDM-HSUXUTPPSA-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).