Cannabis Compound Database: Showing Compound Card for Fe3+ (CDB005243)

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Record Information

Version

1.0

Created at

2020-04-17 19:23:40 UTC

Updated at

2020-12-07 19:11:49 UTC

CannabisDB ID

CDB005243

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Fe3+

Description

Fe3+, also known as ferric ion or fe(iii), belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom. Fe3+ is possibly neutral. In humans, fe3+ is involved in gemcitabine metabolism pathway. Outside of the human body, Fe3+ has been detected, but not quantified in, several different foods, such as sparkleberries, orange mints, butternut squash, onion-family vegetables, and elliott's blueberries. This could make fe3+ a potential biomarker for the consumption of these foods. Fe3+ is expected to be in Cannabis as all living plants are known to produce and metabolize it.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
FE (III) ion	ChEBI
Fe(III)	ChEBI
Fe(3+)	ChEBI
Ferric ion	ChEBI
Ferric iron	ChEBI
Iron, ion (fe(3+))	ChEBI
Iron(3+)	Kegg

Chemical Formula

Average Molecular Weight

55.85

Monoisotopic Molecular Weight

55.9349

IUPAC Name

iron(3+) ion

Traditional Name

iron(3+) ion

CAS Registry Number

7439-89-6

SMILES

[Fe+3]

InChI Identifier

InChI=1S/Fe/q+3

InChI Key

VTLYFUHAOXGGBS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom.

Kingdom

Inorganic compounds

Super Class

Homogeneous metal compounds

Class

Homogeneous transition metal compounds

Sub Class

Not Available

Direct Parent

Homogeneous transition metal compounds

Alternative Parents

Not Available

Substituents

Homogeneous transition metal

Molecular Framework

Not Available

External Descriptors

iron cation (CHEBI:29034 )
monoatomic trication (CHEBI:29034 )
a cation (FE+3 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Animal

Biological location:

Biofluid and excreta:

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Biological role:

Trace element

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	1538 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.77	ChemAxon
pKa (Strongest Acidic)	4.58	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	0 m³·mol⁻¹	ChemAxon
Polarizability	1.78 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-af3e7aec4f5bd9668683	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-af3e7aec4f5bd9668683	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-af3e7aec4f5bd9668683	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-9000000000-3335fec4c3184739b75e	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-9000000000-3335fec4c3184739b75e	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-9000000000-3335fec4c3184739b75e	2015-09-15	View Spectrum

NMR

Not Available

Pathways

Name	SMPDB/Pathwhiz	KEGG
Ubiquinone Biosynthesis
Arachidonic Acid Metabolism
Leukotriene C4 Synthesis Deficiency		Not Available
Piroxicam Action Pathway		Not Available
Acetylsalicylic Acid Action Pathway		Not Available