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Slot: molecular formula (molecular_formula)

A chemical formula where numbers denote atom count. E.g. C6H12O6 for glucose

URI: chemrof:molecular_formula Alias: molecular_formula

Inheritance

Applicable Classes

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

Properties

Aliases

  • chemical_formula
  • Hill notation

Examples

Value
C6H12O6
C8H10N4O2

Comments

  • Distinct from empirical_formula, which reduces the same counts to their smallest whole-number ratio. The two coincide only where the counts share no common factor, so citric acid is C6H8O7 either way while glucose is C6H12O6 molecularly but CH2O empirically
  • Not every chemical entity has one. A polymer of indeterminate length has a repeat unit and an empirical formula but no single molecular formula

Identifier and Mapping Information

Schema Source

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

Mappings

Mapping Type Mapped Value
self chemrof:molecular_formula
native chemrof:molecular_formula
exact CHEMINF:000042

LinkML Source

name: molecular_formula
description: A chemical formula where numbers denote atom count. E.g. C6H12O6 for
  glucose
title: molecular formula
comments:
- Distinct from empirical_formula, which reduces the same counts to their smallest
  whole-number ratio. The two coincide only where the counts share no common factor,
  so citric acid is C6H8O7 either way while glucose is C6H12O6 molecularly but CH2O
  empirically
- Not every chemical entity has one. A polymer of indeterminate length has a repeat
  unit and an empirical formula but no single molecular formula
examples:
- value: C6H12O6
  description: glucose
- value: C8H10N4O2
  description: caffeine, whose empirical formula is C4H5N2O
from_schema: https://w3id.org/chemrof
aliases:
- chemical_formula
- Hill notation
exact_mappings:
- CHEMINF:000042
rank: 1000
is_a: chemical_formula
domain: ChemicalEntity
alias: molecular_formula
domain_of:
- ChemicalEntity
range: ChemicalEncoding