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Slot: inchi chemical sublayer (inchi_chemical_sublayer)

The part of an InChI string that represents the chemical formula, occurring after the version string. E.g. C6H12O6 for glucose

URI: chemrof:inchi_chemical_sublayer Alias: inchi_chemical_sublayer

Inheritance

Applicable Classes

Name Description Modifies Slot
Stereoisomer no
ChemicalMixture A polyatomic entity that consists of two or more parts that are weakly bound,... no
MolecularComplex A molecular complex is a chemical complex composed of at least one weakly int... no
ImpreciseChemicalMixture A macroscopic polyatomic entity that consists of multiple chemical entities w... no
RacemicMixture a chemical compound that has equal amounts of left- and right-handed enantiom... no
SequenceInterval a chain of connected monomers in a linear polymer - for example, a sub-region... no
Glycan A macromolecule consisting of a large number of monosaccharides linked glycos... no
PreciseChemicalMixture A polyatomic entity that consists of two or more parts that are weakly bound,... no
NaturalProduct no
NetUnchargedMolecule A molecule that has no net charge no
ChemicalElement generic form of an atom, with unspecified neutron or charge no
NonSpeciesMolecule A molecule in which the units are not identical no
SmallMolecule A molecule characterized by availability in small-molecule databases no
MoleculeByChargeState A molecule that has a charge state specified no
MolecularCation A polyatomic ion that is positive no
FullySpecifiedAtom An atom type that has atomic number, charge, and neutron number stated (equiv... no
ChemicalEntity A discrete structure that is one or more atoms that can be described by a che... yes
PolymerPart no
Macromolecule A large molecule, such as a polymer, lipid, or macrocycle no
Monomer no
MolecularSpecies A molecule in which the units are identical no
Atom A chemical entity consisting of exactly one atomic nucleus and the electron(s... no
Radionuclide an atom that has excess nuclear energy, making it unstable no
ChemicalGroup no
MolecularSubsequence no
Homopolymer a polymer with a single type of repeating unit no
Zwitterion A molecule that has both a positive and negative charges but is net neutral no
Allotrope A molecule consisting of atoms of the same element no
Molecule A chemical entity that consists of two or more atoms where all atoms are conn... no
StandardInchiObject no
Peptide no
RNASequenceInterval no
MolecularAnion A polyatomic ion that is negative no
Isobar Isobars are atoms (nuclides) of different chemical elements that have the sam... no
MonomolecularPolymer A macromolecule composed of repeating subunits no
AtomIonicForm an atom type in which only charge state is specified, designated by the eleme... no
PartiallySpecifiedAtom An atom type that only has a subset of properties (has atomic number, charge,... no
NucleotideSequenceInterval no
SupramolecularPolymer polymeric arrays of monomeric units that are connected by reversible and high... no
Copolymer a polymer with a more than one type of repeating unit no
MolecularComponent A proper part of a molecule that is larger than an atom no
ChemicalSalt a chemical compound consisting of an ionic assembly of cations and anions no
EntityWithAtomsEnumerated A mixin for an entity that consists of one or more atoms where the atoms and ... no
DNASequenceInterval no
Isotope A specific subtype of an atom with a specified neutron number no
FunctionalGroup no
UnchargedAtom An atom type that has no charge no
Nuclide an atomic species characterized by the specific constitution of its nucleus no
Protein A macromolecule composed of one or more polypeptide chains of amino acids tha... no
AtomAnion A monoatomic ion that is negative no
AminoAcidSequenceInterval no
Enantiomer one of two stereoisomers of a chiral molecule that are mirror images no
PolyatomicIon A molecule that has a net charge no
AtomCation A monoatomic ion that is positive, e no
PolyatomicEntity Any chemical entity consisting of more than one atom no
Moiety a named part of a molecule no
Ester An ester is a chemical compound derived from an acid (organic or inorganic) i... no
NeutralMolecule A molecule that has no net charge and is not a zwitterion no
MonoatomicIon An atom type that has a charge no

Properties

  • Range: String

  • Regex pattern: ^[A-Z0-9\.]+$

Comments

  • in the case of hydrates, the dot separates the formula of the compound from the water molecules. For example, CuSO₄·5H₂O represents copper(II) sulfate pentahydrate, indicating that there are five water molecules associated with each copper(II) sulfate unit in the crystal.
  • Salt Formulations: Dots can also be used to denote the proportions in which different components are combined to form a salt. For instance, "CaCl₂·2AgNO₃" would suggest a complex formed from one unit of calcium chloride and two units of silver nitrate, though this particular example is more illustrative than practical.
  • Coordination Complexes: In coordination chemistry, dots can separate the metal complex from its counterions or ligands that are not directly bonded to the metal center. For example, "[Co(NH₃)₆]Cl₃" indicates a complex of cobalt with six ammonia ligands, and the three chloride ions are counterions. If written as "[Co(NH₃)₆]·3Cl", it would similarly denote the presence of three chloride ions associated with the complex, though this notation is less common
  • Molecular Assemblies: For certain supramolecular structures or assemblies, dots might be used to indicate a non-covalent association of components. This usage is less common and more context-dependent

Identifier and Mapping Information

Annotations

property value
inchi.index 2

Schema Source

  • from schema: https://w3id.org/chemrof

Mappings

Mapping Type Mapped Value
self chemrof:inchi_chemical_sublayer
native chemrof:inchi_chemical_sublayer

LinkML Source

name: inchi_chemical_sublayer
annotations:
  inchi.index:
    tag: inchi.index
    value: 2
description: The part of an InChI string that represents the chemical formula, occurring
  after the version string. E.g. C6H12O6 for glucose
title: inchi chemical sublayer
comments:
- in the case of hydrates, the dot separates the formula of the compound from the
  water molecules. For example, CuSO₄·5H₂O represents copper(II) sulfate pentahydrate,
  indicating that there are five water molecules associated with each copper(II) sulfate
  unit in the crystal.
- 'Salt Formulations: Dots can also be used to denote the proportions in which different
  components are combined to form a salt. For instance, "CaCl₂·2AgNO₃" would suggest
  a complex formed from one unit of calcium chloride and two units of silver nitrate,
  though this particular example is more illustrative than practical.'
- 'Coordination Complexes: In coordination chemistry, dots can separate the metal
  complex from its counterions or ligands that are not directly bonded to the metal
  center. For example, "[Co(NH₃)₆]Cl₃" indicates a complex of cobalt with six ammonia
  ligands, and the three chloride ions are counterions. If written as "[Co(NH₃)₆]·3Cl",
  it would similarly denote the presence of three chloride ions associated with the
  complex, though this notation is less common'
- 'Molecular Assemblies: For certain supramolecular structures or assemblies, dots
  might be used to indicate a non-covalent association of components. This usage is
  less common and more context-dependent'
from_schema: https://w3id.org/chemrof
rank: 1000
is_a: inchi_sublayer_in_main_layer
alias: inchi_chemical_sublayer
domain_of:
- ChemicalEntity
- StandardInchiObject
- EntityWithAtomsEnumerated
range: string
required: false
pattern: ^[A-Z0-9\.]+$