Showing Compound (±)-Glycerol 1,2-diacetate (FDB008375)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:03 UTC

Update date

2020-02-24 19:10:54 UTC

Primary ID

FDB008375

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(±)-Glycerol 1,2-diacetate

Description

(±)-Glycerol 1,2-diacetate, also known as 1,2-diacylglycerol, belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Based on a literature review a significant number of articles have been published on (±)-Glycerol 1,2-diacetate.

CAS Number

101364-64-1

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
(±)-glycerol 1,2-diacetic acid	Generator
1,2,3-Propanetriol, 1,2-diacetate	HMDB
1,2-Diacetin	HMDB
1,2-Diacetylglycerol	HMDB
1,2-Diacylglycerol	MeSH
1,2-diacylglycerol	biospider
Glycerol 1,2-diacetate	HMDB

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	89.1 g/L	ALOGPS
logP	-0.3	ALOGPS
logP	-0.96	ChemAxon
logS	-0.3	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	38.82 m³·mol⁻¹	ChemAxon
Polarizability	16.82 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

Chemical Formula

C7H12O5

IUPAC name

1-(acetyloxy)-3-hydroxypropan-2-yl acetate

InChI Identifier

InChI=1S/C7H12O5/c1-5(9)11-4-7(3-8)12-6(2)10/h7-8H,3-4H2,1-2H3

InChI Key

UXDDRFCJKNROTO-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)OCC(CO)OC(C)=O

Average Molecular Weight

176.1672

Monoisotopic Molecular Weight

176.068473494

Classification

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

1,2-acyl-sn-glycerol
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Ingestion

Source:

Biological:

Animal

Biological location:

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Role

Biological role:

Industrial application:

Laboratory chemical

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp12 140-142°	DFC
Charge	Not Available
Density	d154 1.12	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 47.73%; H 6.87%; O 45.41%	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 1,2-diacetate, non-derivatized, GC-MS Spectrum	splash10-0udi-4900000000-5f2019ffbc66382d4dc1	Spectrum
GC-MS	(±)-Glycerol 1,2-diacetate, non-derivatized, GC-MS Spectrum	splash10-0udi-4900000000-5f2019ffbc66382d4dc1	Spectrum
Predicted GC-MS	(±)-Glycerol 1,2-diacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00kf-9600000000-1bd2ae506f8a53bb6a4b	Spectrum
Predicted GC-MS	(±)-Glycerol 1,2-diacetate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fkl-9610000000-1997db11ebc7bfb7cc86	Spectrum
Predicted GC-MS	(±)-Glycerol 1,2-diacetate, 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	splash10-0006-0900000000-f49b1b877f24e1ecf2f6	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-0900000000-993c787f868080495bb3	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-0900000000-ddecc2c8a8b81e5505ac	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-3cb6d950c87a5cbc3681	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-3cb6d950c87a5cbc3681	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000000-8ce3fab009379469d5c1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-03c7f592a76e4f66b0bd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-0900000000-c6633ca66af84c672fdb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-0900000000-250522612223c4865819	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-9000000000-fb5f70e4ee8f862e3d32	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-9000000000-30c7f0c3c0f0990dd4a0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-fd69c25a70412d31a329	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-7900000000-0894a70985717168c940	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05oy-9100000000-b96b15440f3f70c9a518	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9000000000-bddd23894022358efb87	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

59412

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

66021

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31712

CRC / DFC (Dictionary of Food Compounds) ID

DHM01-K:DHM02-L

EAFUS ID

Not Available

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

Not Available

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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound (±)-Glycerol 1,2-diacetate (FDB008375)

Structure for FDB008375 ((±)-Glycerol 1,2-diacetate)