Cannabis Compound Database: Showing Compound Card for Propionic acid (CDB006335)

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Record Information

Version

1.0

Created at

2020-09-11 15:49:30 UTC

Updated at

2022-12-13 23:36:27 UTC

CannabisDB ID

CDB006335

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Propionic acid

Description

Propionic acid, also known as acide propanoique or propionate, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. A short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group. Propionic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Propionic acid exists in all living species, ranging from bacteria to humans. Propionic acid is a pungent, rancid, and soy tasting compound. Outside of the human body, Propionic acid has been detected, but not quantified in, several different foods, such as black walnuts, sour cherries, chicory roots, globe artichokes, and highbush blueberries. This could make propionic acid a potential biomarker for the consumption of these foods. Propionic acid is a potentially toxic compound.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Acide propanoique	ChEBI
Acide propionique	ChEBI
Carboxyethane	ChEBI
CH3-CH2-COOH	ChEBI
Ethanecarboxylic acid	ChEBI
Ethylformic acid	ChEBI
Metacetonic acid	ChEBI
Methylacetic acid	ChEBI
PA	ChEBI
Propanoic acid	ChEBI
Propioic acid	ChEBI
Propionsaeure	ChEBI
Propoic acid	ChEBI
Pseudoacetic acid	ChEBI
Propionate	Kegg
Ethanecarboxylate	Generator
Ethylformate	Generator
Metacetonate	Generator
Methylacetate	Generator
Propanoate	Generator
Propioate	Generator
Propoate	Generator
Pseudoacetate	Generator
Adofeed	HMDB
Antischim b	HMDB
Luprosil	HMDB
MonoProp	HMDB
Propanate	HMDB
Propcorn	HMDB
Propkorn	HMDB
Prozoin	HMDB
Toxi-check	HMDB
Propionic acid, zinc salt	HMDB
Potassium propionate	HMDB
Chromium propionate	HMDB
Lithium propanoate	HMDB
Zinc propionate	HMDB

Chemical Formula

C₃H₆O₂

Average Molecular Weight

74.0785

Monoisotopic Molecular Weight

74.036779436

IUPAC Name

propanoic acid

Traditional Name

propanoic acid

CAS Registry Number

Not Available

SMILES

CCC(O)=O

InChI Identifier

InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)

InChI Key

XBDQKXXYIPTUBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acids

Direct Parent

Carboxylic acids

Alternative Parents

Substituents

Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

saturated fatty acid (CHEBI:30768 )
short-chain fatty acid (CHEBI:30768 )
Straight chain fatty acids (C00163 )
Saturated fatty acids (C00163 )
Straight chain fatty acids (LMFA01010003 )

Ontology

Not Available

Physical Properties

State

Not Available

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	0.31	ALOGPS
logP	0.48	ChemAxon
logS	0.68	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	17.27 m³·mol⁻¹	ChemAxon
Polarizability	7.24 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

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-00b9-9000000000-0bb3297c4159bed2316e	2014-09-20	View Spectrum
GC-MS	Propionic acid, non-derivatized, GC-MS Spectrum	splash10-004i-9000000000-51f674be972a6c17185b	Spectrum
GC-MS	Propionic acid, non-derivatized, GC-MS Spectrum	splash10-004i-9000000000-691dcd080b30c9898350	Spectrum
GC-MS	Propionic acid, non-derivatized, GC-MS Spectrum	splash10-004i-9000000000-51f674be972a6c17185b	Spectrum
GC-MS	Propionic acid, non-derivatized, GC-MS Spectrum	splash10-004i-9000000000-691dcd080b30c9898350	Spectrum
Predicted GC-MS	Propionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00b9-9000000000-abf322c73e6badb078bf	Spectrum
Predicted GC-MS	Propionic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00fr-9100000000-cbfe9e32208652e70047	Spectrum
Predicted GC-MS	Propionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Propionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Propionic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-004i-9000000000-1af60fc458a7f351a9b0	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-004i-9000000000-aa6e765fc867ac8be641	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0006-9000000000-27e0b790e192d1304449	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-004i-9000000000-51f674be972a6c17185b	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-004i-9000000000-90d9e0181596093a2f85	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-00di-9000000000-bdd7baa3d1bda886fb77	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-00di-9000000000-e73379c8765802cf3228	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-00di-9000000000-d6832c04c8b2ca0fdfa3	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-00di-9000000000-d0c93844dbfaed791bb0	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-9000000000-bdd7baa3d1bda886fb77	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-9000000000-e73379c8765802cf3228	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-9000000000-d6832c04c8b2ca0fdfa3	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-9000000000-d0c93844dbfaed791bb0	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-47364fadf00a5a2b7e93	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9000000000-76fad523c005a6510264	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9000000000-a1c0234da57ff32c6e12	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-47364fadf00a5a2b7e93	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9000000000-76fad523c005a6510264	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9000000000-a1c0234da57ff32c6e12	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-db59da781a70634d2526	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9000000000-bea4ff21e6ab6c664412	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-782832f8f5ab85f2ef4f	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-db59da781a70634d2526	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9000000000-bea4ff21e6ab6c664412	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-782832f8f5ab85f2ef4f	2015-05-27	View Spectrum

NMR

Type	Description	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, experimental)	Spectrum
2D NMR	[¹H, ¹H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Spectrum

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Cannabis Cultivar	Status	Value	Reference	Details
Alien Dawg	Detected and Quantified	0.00929 mg/g dry wt	David S. Wishart,...	details
Gabriola	Detected and Quantified	0.0188 mg/g dry wt	David S. Wishart,...	details
Island Honey	Detected and Quantified	0.0195 mg/g dry wt	David S. Wishart,...	details
Quadra	Detected and Quantified	0.0182 mg/g dry wt	David S. Wishart,...	details
Sensi Star	Detected and Quantified	0.0238 mg/g dry wt	David S. Wishart,...	details
Tangerine Dream	Detected and Quantified	0.00249 mg/g dry wt	David S. Wishart,...	details