Showing Compound Glycerol tripropanoate (FDB010834)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:19 UTC

Update date

2015-07-20 22:35:46 UTC

Primary ID

FDB010834

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Glycerol tripropanoate

Description

Glycerol tripropanoate, also known as glycerol tripropionic acid or 1,2,3-tripropanoylglycerol, belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review a significant number of articles have been published on Glycerol tripropanoate.

CAS Number

139-45-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,2,3-Propanetriol tripropanoate	ChEBI
1,2,3-Propanetriol tripropanoate, 9ci	HMDB
1,2,3-Propanetriol tripropanoate, 9CI	db_source
1,2,3-Propanetriol tripropanoic acid	Generator
1,2,3-Propanetriol, 1,2,3-tripropanoate	HMDB
1,2,3-Propanetriol, tripropanoate	HMDB
1,2,3-Propanetriol, tripropionate	HMDB
1,2,3-Tripropanoylglycerol	ChEBI
2,3-Bis(propionyloxy)propyl propionate	HMDB
2,3-Di(propanoyloxy)propyl propanoate	ChEBI

Showing 1 to 10 of 31 entries

Predicted Properties

Property	Value	Source
Water Solubility	5.45 g/L	ALOGPS
logP	1.69	ALOGPS
logP	1.59	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	61.85 m³·mol⁻¹	ChemAxon
Polarizability	27.12 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H20O6

IUPAC name

1,3-bis(propanoyloxy)propan-2-yl propanoate

InChI Identifier

InChI=1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3

InChI Key

YZWRNSARCRTXDS-UHFFFAOYSA-N

Isomeric SMILES

CCC(=O)OCC(COC(=O)CC)OC(=O)CC

Average Molecular Weight

260.2836

Monoisotopic Molecular Weight

260.125988372

Classification

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect:

Health condition:

Metabolism and nutrition disorders:

Obesity

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Tissue and substructures:

Adipose tissue

Biofluid and excreta:

Blood

Subcellular:

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Multicellular process:

Inflammatory response

Biochemical process:

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp20 176-177°	DFC
Charge	Not Available
Density	d2018 1.1	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	3.07 mg/mL at 37 oC	FUNASAKI,N et al. (1976)
Isoelectric point	Not Available
Mass Composition	C 55.37%; H 7.74%; O 36.88%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Glycerol tripropanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9400000000-a0a6aa29bbc356c63931	Spectrum
GC-MS	Glycerol tripropanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-395760d45c9442f98c2e	Spectrum
GC-MS	Glycerol tripropanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9400000000-a0a6aa29bbc356c63931	Spectrum
GC-MS	Glycerol tripropanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-395760d45c9442f98c2e	Spectrum
Predicted GC-MS	Glycerol tripropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Glycerol tripropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-e255af8673c1a3e6e2ae	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-e255af8673c1a3e6e2ae	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p9-0970000000-26256e73865319ca134d	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-96e4787f4c0ad9f15067	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-96e4787f4c0ad9f15067	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0090000000-96e4787f4c0ad9f15067	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-4239986e4d797ec22e1a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0090000000-4239986e4d797ec22e1a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0166-9990000000-90e8990e72debe46c819	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0390000000-7f3b56ccd60cd915e83a	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03gi-1930000000-c26c1f2e4117623b8e6b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01si-4900000000-5cbb9368e934ac8a946d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-edd8de00dc3985168e09	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-edd8de00dc3985168e09	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p9-1970000000-ca5c9d27b429369bcb94	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-2940000000-9db7ce1eb8c921cb0c15	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9400000000-5b0b726f9f9ccb185dc6	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9400000000-134c271f572496e02094	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8433

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

8763

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32857

CRC / DFC (Dictionary of Food Compounds) ID

FOY57-G:FOY57-G

EAFUS ID

1525

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1025161

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
bitter	Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
chemical	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.