Model[Molecule]
Model information for a group of atoms held together via covalent and/or ionic bonds.
Organizational Information
Name
Name of this Object.
Format: Single
Class: String
Programmatic Pattern: _String
Pattern Description: A string.
ID
ID of this Object.
Format: Single
Class: String
Programmatic Pattern: _String
Pattern Description: The ID of this object.
Object
Object of this Object.
Format: Single
Class: Expression
Programmatic Pattern: Model[Molecule, _String]
Pattern Description: The object reference of this object.
Type
Type of this Object.
Format: Single
Class: Expression
Programmatic Pattern: Model[Molecule]
Pattern Description: Model[Molecule]
Notebook
Notebook this object belongs to.
Format: Single
Class: Link
Programmatic Pattern: _Link
Pattern Description: An object of that matches ObjectP[Object[LaboratoryNotebook]].
Relation: Object[LaboratoryNotebook][Objects]
Synonyms
List of possible alternative names this model goes by.
Format: Multiple
Class: String
Programmatic Pattern: _String
Authors
The people who created this model.
Format: Multiple
Class: Link
Programmatic Pattern: _Link
Relation: Object[User]
Molecule
The chemical structure that represents this molecule.
Format: Single
Class: Expression
Programmatic Pattern: MoleculeP | _?StructureQ | _?StrandQ
UNII
Unique Ingredient Identifier of this molecule, as given by the unified identification scheme of the FDA.
Format: Single
Class: String
Programmatic Pattern: _String
InChI
The International Chemical Identifer (InChI) that uniquely identifies this molecule.
Format: Single
Class: String
Programmatic Pattern: InChIP
InChIKey
The hashed version of the International Chemical Identifer (InChI) that uniquely identifies this molecule.
Format: Single
Class: String
Programmatic Pattern: InChIKeyP
CAS
Chemical Abstracts Service (CAS) registry number for this molecule.
Format: Single
Class: String
Programmatic Pattern: _String
IUPAC
International Union of Pure and Applied Chemistry (IUPAC) name for this molecule.
Format: Single
Class: String
Programmatic Pattern: _String
Inventory
DefaultSampleModel
Specifies the model of sample that will be used if this model is specified to be used in an experiment.
Format: Single
Class: Link
Programmatic Pattern: _Link
Relation: Model[Sample]
Physical Properties
MolecularFormula
Chemical formula of this molecule (e.g. H2O, NH2, etc.).
Format: Single
Class: String
Programmatic Pattern: _String
DetectionLabel
Indicates whether this molecule (e.g. Alexa Fluor 488) can be attached to another molecule and act as a tag that can indicate the presence and amount of the other molecule.
Format: Single
Class: Boolean
Programmatic Pattern: BooleanP
AffinityLabel
Indicates whether this molecule has high binding capacity with certain material and can be attached to another molecule (e.g. His Tag).
Format: Single
Class: Boolean
Programmatic Pattern: BooleanP
DetectionLabels
Indicates the tags (e.g. Alexa Fluor 488) that the molecule contains, which can indicate the presence and amount of the molecule.
Format: Multiple
Class: Link
Programmatic Pattern: ObjectP[Model[Molecule]]
Relation: Model[Molecule]
AffinityLabels
Indicates the tags that the molecule contains (e.g. His Tag), which has high binding capacity with other materials.
Format: Multiple
Class: Link
Programmatic Pattern: ObjectP[Model[Molecule]]
Relation: Model[Molecule]
Targets
Target molecules (e.g. proteins or antibodies) to which this molecule binds selectively.
Format: Multiple
Class: Link
Programmatic Pattern: _Link
State
The physical state of a pure sample of this molecule at room temperature and pressure.
Format: Single
Class: Expression
Programmatic Pattern: Solid | Liquid | Gas
Density
The density of a pure sample of this molecule at room temperature and pressure.
Format: Single
Class: Real
Unit: 1 gram per milliliter
Programmatic Pattern: 0 Gram
Hold[GreaterP[------ Milli]]
Liter
ExtinctionCoefficients
A measure of how strongly this molecule absorbs light at a particular wavelength.
Format: Multiple
[Wavelength]
Header: Wavelength
Class: VariableUnit
[ExtinctionCoefficient]
Header: ExtinctionCoefficient
Class: VariableUnit
Fluorescent
Indicates if this molecule can re-emit light upon excitation.
Format: Single
Class: Expression
Programmatic Pattern: BooleanP
FluorescenceExcitation Maximums
The wavelengths corresponding to the highest peak of each Fluorescent moiety's excitation spectrum.
Format: Multiple
Class: Real
Unit: 1 nanometer
Programmatic Pattern: GreaterP[0 Nanometer]
FluorescenceEmissionMaximums
For each member of FluorescenceExcitationMaximums, the corresponding highest peak of the fluorescent moiety's emission spectrum.
Format: Multiple
Class: Real
Unit: 1 nanometer
Programmatic Pattern: GreaterP[0 Nanometer]
MolecularWeight
The molecular weight of this molecule (the mass of one mole of the molecule).
Format: Single
Class: Real
Unit: 1 gram per mole
Programmatic Pattern: 0 Gram
Hold[GreaterP[------]]
Mole
ExactMass
The most abundant mass of the molecule calculated using the natural abundance of isotopes on Earth.
Format: Single
Class: Real
Unit: 1 gram per mole
Programmatic Pattern: 0 Gram
Hold[GreaterP[------]]
Mole
StructureImageFile
An image depicting the molecule's chemical structure.
Format: Single
Class: Link
Programmatic Pattern: ObjectP[Object[EmeraldCloudFile]]
Relation: Object[EmeraldCloudFile]
StructureFile
A file that contains the molecule's chemical structure.
Format: Single
Class: Link
Programmatic Pattern: ObjectP[Object[EmeraldCloudFile]]
Relation: Object[EmeraldCloudFile]
MeltingPoint
Melting temperature of a pure sample of this molecule at atmospheric pressure.
Format: Single
Class: Real
Unit: 1 degree Celsius
Programmatic Pattern: GreaterP[0 Kelvin]
BoilingPoint
Temperature at which a pure sample of this molecule boils under atmospheric pressure.
Format: Single
Class: Real
Unit: 1 degree Celsius
Programmatic Pattern: GreaterP[0 Kelvin]
VaporPressure
Vapor pressure of a pure sample of this molecule at room temperature.
Format: Single
Class: Real
Unit: 1 kilopascal
Programmatic Pattern: GreaterEqualP[0 Kilo Pascal]
Viscosity
The viscosity of a pure sample of this molecule at room temperature.
Format: Single
Class: Real
Unit: 1 second pascal
Programmatic Pattern: GreaterEqualP[0 Pascal Second]
pKa
The logarithmic acid dissociation constants of a pure sample of this molecule at room temperature.
Format: Multiple
Class: Real
Programmatic Pattern: NumericP
NMRSolventPeak
The known chemical shift for a given nucleus for this molecule.
Format: Multiple
[Nucleus]
Header: Nucleus
Class: String
[ChemicalShift]
Header: ChemicalShift
Class: Real
Unit: 1 part per million
Chiral
Indicates if this molecule is a enantiomer, that cannot be superposed on its mirror image by any combination of rotations and translations.
Format: Single
Class: Expression
Programmatic Pattern: BooleanP
Racemic
Indicates if this molecule represents equal amounts of left- and right-handed enantiomers of a chiral molecule.
Format: Single
Class: Expression
Programmatic Pattern: BooleanP
EnantiomerForms
If this molecule is racemic (Racemic -> True), indicates models for its left- and right-handed enantiomers.
Format: Multiple
Class: Link
Programmatic Pattern: _Link
Relation: Model[Molecule]
RacemicForm
If this molecule is one of the enantiomers (Chiral -> True), indicates the model for its racemic form.
Format: Single
Class: Link
Programmatic Pattern: _Link
Relation: Model[Molecule]
EnantiomerPair
If this molecule is one of the enantiomers (Chiral -> True), indicates the model for its non-superimposable mirror imaged molecule (stereoisomer).
Format: Single
Class: Link
Programmatic Pattern: _Link
Relation: Model[Molecule]
pH
The logarithmic concentration of hydrogen ions of a pure sample of this molecule at room temperature and pressure.
Format: Single
Class: Real
Programmatic Pattern: RangeP[0, 14]
Health & Safety
Radioactive
Indicates if this molecule emits substantial ionizing radiation.
Format: Single
Class: Expression
Programmatic Pattern: BooleanP
Ventilated
Indicates if a pure sample of this molecule must be handled in a ventilated enclosures.
Format: Single
Class: Expression
Programmatic Pattern: BooleanP
Flammable
Indicates if a pure sample of this molecule is easily set aflame at room temperature and pressure.
Format: Single
Class: Expression
Programmatic Pattern: BooleanP
Acid
Indicates if pure samples of this molecule are strong acids (pH <= 2).
Format: Single
Class: Expression
Programmatic Pattern: BooleanP
Base
Indicates if pure samples of this molecule are strong acids (pH >= 12).
Format: Single
Class: Expression
Programmatic Pattern: BooleanP
Pyrophoric
Indicates if pure samples of this molecule can ignite spontaneously upon exposure to air.
Format: Single
Class: Expression
Programmatic Pattern: BooleanP
WaterReactive
Indicates if pure samples of this molecule react spontaneously upon exposure to water.
Format: Single
Class: Expression
Programmatic Pattern: BooleanP
Fuming
Indicates if pure samples of this molecule emit fumes spontaneously when exposed to air.
Format: Single
Class: Expression
Programmatic Pattern: BooleanP
HazardousBan
Indicates this molecule is currently banned from usage in the ECL because the facility isn't yet equiped to handle it.
Format: Single
Class: Expression
Programmatic Pattern: BooleanP
ExpirationHazard
Indicates if pure samples of this molecule become hazardous once they are expired and must be automatically disposed of when they pass their expiration date.
Format: Single
Class: Boolean
Programmatic Pattern: BooleanP
ParticularlyHazardous Substance
Indicates if special precautions should be taken in handling this molecule, as indicated by the MSDS classification.
Format: Single
Class: Expression
Programmatic Pattern: BooleanP
DrainDisposal
Indicates if this molecule may be safely disposed down a standard drain.
Format: Single
Class: Expression
Programmatic Pattern: BooleanP
Pungent
Indicates if pure samples of this molecule have a strong odor.
Format: Single
Class: Boolean
Programmatic Pattern: BooleanP
MSDSRequired
Indicates if an MSDS is required for this molecule.
Format: Single
Class: Expression
Programmatic Pattern: BooleanP
MSDSFile
The PDF of the MSDS (Materials Saftey Data Sheet) of this molecule.
Format: Single
Class: Link
Programmatic Pattern: _Link
Relation: Object[EmeraldCloudFile]
NFPA
The National Fire Protection Association (NFPA) 704 hazard diamond classification for this molecule.
Format: Single
Class: Expression
Programmatic Pattern: NFPAP
DOTHazardClass
The Department of Transportation hazard classification for this molecule.
Format: Single
Class: String
Programmatic Pattern: DOTHazardClassP
BiosafetyLevel
The Biosafety classification for this molecule.
Format: Single
Class: Expression
Programmatic Pattern: BiosafetyLevelP
Storage Information
LightSensitive
Indicates if this molecule reacts or degrades in the presence of light.
Format: Single
Class: Expression
Programmatic Pattern: BooleanP
Compatibility
IncompatibleMaterials
A list of materials that would be damaged if wetted by this molecule.
Format: Multiple
Class: Expression
Programmatic Pattern: MaterialP | None
LiquidHandlerIncompatible
Indicates if pure samples of this molecule cannot be reliably aspirated or dispensed on an automated liquid handling robot.
Format: Single
Class: Expression
Programmatic Pattern: BooleanP
PipettingMethod
The pipetting parameters used to manipulate pure samples of this model.
Format: Single
Class: Link
Programmatic Pattern: _Link
Relation: Model[Method, Pipetting]
UltrasonicIncompatible
Indicates if pure samples of this molecule cannot be performed via the ultrasonic distance method due to vapors interfering with the reading.
Format: Single
Class: Expression
Programmatic Pattern: BooleanP
FluorescenceLabelingTarget
The types of molecules that cause fluorescence enhancement upon binding to this fluorophore.
Format: Multiple
Class: Expression
Programmatic Pattern: FluorescenceLabelingTargetTypeP
Experimental Results
ReferenceNMR
Data that exemplify the expected NMR spectrum for this molecule.
Format: Multiple
Class: Link
Programmatic Pattern: _Link
Relation: Object[Data]
ReferenceMassSpectra
Data that exemplify the expected mass spectrometry spectrum for this molecule.
Format: Multiple
Class: Link
Programmatic Pattern: _Link
Relation: Object[Data]
ReferenceChromatographs
Data that exemplify expected analytical HPLC traces for this molecule.
Format: Multiple
Class: Link
Programmatic Pattern: _Link
Relation: Object[Data]
ReferenceTLC
Data that exemplify expected thin layer chromatography results for this molecule.
Format: Multiple
Class: Link
Programmatic Pattern: _Link
Relation: Object[Data]
Analysis & Reports
LiteratureReferences
Literature references that discuss this molecule.
Format: Multiple
Class: Link
Programmatic Pattern: _Link
Relation: Object[Report, Literature][References]
Last modified on Mon 26 Sep 2022 15:43:55