Structure & Deep Data of Pectin (C6H10O7)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The pectin molecule contains a total of 23 bond(s). There are 13 non-H bond(s), 1 multiple bond(s), 1 rotatable bond(s), 1 double bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 5 hydroxyl group(s), 3 secondary alcohol(s), and 1 ether(s) (aliphatic). Images of the chemical structure of pectin are given below:

The 2D chemical structure image of pectin is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of pectin 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 pectin 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 pectin. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Pectin Molecule

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

  The SMILES string of pectin is OC1OC(C(O)C(O)C1O)C(O)=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the pectin.

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

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

• Chemical formula of pectin

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

• Molecular weight of pectin

  The molecular weight of pectin is available in molecular weight page of pectin, 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 pectin

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

  • WURCS=1.0/1,0/[12112a|1,5]
  • HMDB03402
  • 14982-50-4
  • oligogalacturonide
  • GTR
  • beta-D-galacturonic acid
  • L-GLUCURONIC ACID
  • BETA-D-GALACTOPYRANURONIC ACID
  • pectin

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Pectin Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of pectin?
C6H10O7
How many atoms and what are the elements included the pectin molecule?
23 atom(s) - 10 Hydrogen atom(s), 6 Carbon atom(s), and 7 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the pectin structure?
23 bond(s) - 13 non-H bond(s), 1 multiple bond(s), 1 rotatable bond(s), 1 double bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 5 hydroxyl group(s), 3 secondary alcohol(s), and 1 ether(s) (aliphatic)
What’s the pectin’s molecular weight?
194.1394 g/mol
What’s the SMILES code of pectin?
OC1OC(C(O)C(O)C1O)C(O)=O
What’s the InChI string of pectin?
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1
What’s the InChIKey code of pectin?
AEMOLEFTQBMNLQ-DTEWXJGMSA-N

5820 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).