Molecule Tutorials - Herong's Tutorial Examples - v1.26, by Herong Yang
InChI (International Chemical Identifier)
This section provides a quick introduction of InChI (International Chemical Identifier).
InChI (International Chemical Identifier) - InChI is a text string that denotes a chemical substance, developed under the auspices of IUPAC (International Union of Pure and Applied Chemistry).
For a given molecule, the InChI string can be generated through a set of rules, which are not so easy to follow. So you should use some software tools to help you, like the free "InChI Software" provided at inchi-trust.org/downloads/.
Open Babel can also be used to generate the InChI string for any given molecule.
Here is a list of InChI strings of some molecules.
Common InChI Name String ------ ------ Alcohol 1S/C2H6O/c1-2-3/h3H,2H2,1H3 Aspirin 1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) Caffeine 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 Oxygen Salt Soda Sugar Water ...
You can use https://pubchem.ncbi.nlm.nih.gov to find the InChI string of a given molecule.
For more information, see the InChI Website at iupac.org/who-we-are/divisions/division-details/inchi/.
Table of Contents
►Molecule Names and Identifications
►InChI (International Chemical Identifier)
Nucleobase, Nucleoside, Nucleotide, DNA and RNA
ChEMBL Database - European Molecular Biology Laboratory
PubChem Database - National Library of Medicine
INSDC (International Nucleotide Sequence Database Collaboration)
HGNC (HUGO Gene Nomenclature Committee)