Cannabis Compound Database: Showing Compound Card for Nitrate (CDB004943)

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Record Information

Version

1.0

Created at

2020-04-17 18:53:01 UTC

Updated at

2020-12-07 19:11:20 UTC

CannabisDB ID

CDB004943

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Nitrate

Description

Nitrate, also known as nitric acid ion or nitrATE ion, belongs to the class of inorganic compounds known as non-metal nitrates. These are inorganic non-metallic compounds containing a nitrate as its largest oxoanion. Nitrate is a drug. Nitrate is an extremely weak basic (essentially neutral) compound (based on its pKa). Nitrate exists in all eukaryotes, ranging from yeast to humans. In humans, nitrate is involved in caffeine metabolism. Outside of the human body, Nitrate is found, on average, in the highest concentration within pineapples. Nitrate has also been detected, but not quantified in, several different foods, such as kai-lans, cereals and cereal products, black-eyed pea, shiitakes, and cashew nuts. This could make nitrate a potential biomarker for the consumption of these foods. Nitrate is a potentially toxic compound. The Nitrate carries a negative one formal charge. Nitrate ions can be toxic. Organic compounds containing the nitro functional group (which has the same formula and structure as the Nitrate save that one of the O2 atoms is replaced by the R group) are known as nitro compounds. Nitrate 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
[NO3](-)	ChEBI
NITRATE ion	ChEBI
Nitrate(1-)	ChEBI
NO3(-)	ChEBI
NO3	ChEBI
NITRic acid ion	Generator
Nitric acid(1-)	Generator
Nitric acid	Generator
Econazole nitrate	HMDB
Femstat 3	HMDB
Ganite	HMDB
Gynazole-1	HMDB
Isordil	HMDB
Isosorbide dinitrate	HMDB
Sorbitrate	HMDB
Trioxidonitrate	HMDB
Trioxonitrate	HMDB
Nitrates	MeSH, HMDB

Chemical Formula

NO₃

Average Molecular Weight

62.0

Monoisotopic Molecular Weight

61.9878

IUPAC Name

nitrate

Traditional Name

nitrate

CAS Registry Number

14797-55-8

SMILES

[O-][N+]([O-])=O

InChI Identifier

InChI=1S/NO3/c2-1(3)4/q-1

InChI Key

NHNBFGGVMKEFGY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of inorganic compounds known as non-metal nitrates. These are inorganic non-metallic compounds containing a nitrate as its largest oxoanion.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Non-metal oxoanionic compounds

Sub Class

Non-metal nitrates

Direct Parent

Non-metal nitrates

Alternative Parents

Inorganic oxides

Substituents

Non-metal nitrate
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

monovalent inorganic anion (CHEBI:17632 )
nitrogen oxoanion (CHEBI:17632 )
reactive nitrogen species (CHEBI:17632 )
an anion (NITRATE )

Ontology

Physiological effect

Health effect:

Health condition:

Nervous system disorders:

Lethargy

Disposition

Route of exposure:

Parenteral:

Inhalation

Enteral:

Ingestion

Source:

Biological:

Animal

Osmolyte

Molecular messenger:

Signaling molecule

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	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	0.84	ChemAxon
pKa (Strongest Basic)	-9.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.2 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	8.35 m³·mol⁻¹	ChemAxon
Polarizability	3.28 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)	splash10-03di-9000000000-62b6946f773f2794ce2b	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-03dj-9000000000-b705d64f017cd9970bcb	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-03di-9000000000-a03d650125e7c3c9631a	2012-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-6d9d3ad97d4b8f473d63	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-30aa91b9c1649e1a8e72	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-8ec454185b5a5da7b125	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dj-9000000000-4de59f98968f9eaff499	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9000000000-272e3456c62a5f032c8c	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-2325ea6feac64f6d9cbd	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9000000000-8c9248f9c4b7a86e3459	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9000000000-8c9248f9c4b7a86e3459	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-8c9248f9c4b7a86e3459	2021-09-22	View Spectrum