ContaminantDB: Glycerol fatty acid ester (generic)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:49:42 UTC

Update Date

2016-11-09 01:13:50 UTC

Accession Number

CHEM008652

Identification

Common Name

Glycerol fatty acid ester (generic)

Class

Small Molecule

Description

A triol with a structure of propane substituted at positions 1, 2 and 3 by hydroxy groups.

Contaminant Sources

HMDB Contaminants - Urine
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
1,2,3-Propanetriol	ChEBI
1,2,3-Trihydroxypropane	ChEBI
Glycerin	ChEBI
Glycerine	ChEBI
Glyceritol	ChEBI
Glycerolum	ChEBI
Glycyl alcohol	ChEBI
Glyzerin	ChEBI
Gro	ChEBI
Oelsuess	ChEBI
Propanetriol	ChEBI
Trihydroxypropane	ChEBI
Concentrated glycerin	Kegg
Glycerin, concentrated	Kegg
Bulbold	HMDB
Cristal	HMDB
e 422	HMDB
Emery 916	HMDB
Glyceol opthalgan	HMDB
Glyrol	HMDB
Glysanin	HMDB
IFP	HMDB
Incorporation factor	HMDB
Mackstat H 66	HMDB
Osmoglyn	HMDB
Pricerine 9091	HMDB
RG-S	HMDB
Tryhydroxypropane	HMDB
2,5-Dihydroxyphenylacetic acid	HMDB
2-(3,6-DIHYDROXYPHENYL)acetIC ACID	HMDB
2,5-Dihydroxyphenylacetate	HMDB
2-(3,6-DIHYDROXYPHENYL)acetate	HMDB
Homogentisate	HMDB
(2,5-Dihydroxyphenyl)-acetate	HMDB
(2,5-Dihydroxyphenyl)-acetic acid	HMDB
2,5-Dihydroxy-a-toluate	HMDB
2,5-Dihydroxy-a-toluic acid	HMDB
2,5-Dihydroxy-alpha-toluate	HMDB
2,5-Dihydroxy-alpha-toluic acid	HMDB
2,5-Dihydroxy-benzeneacetate	HMDB
2,5-Dihydroxy-benzeneacetic acid	HMDB
Alcapton	HMDB
Homogentisate acid	HMDB
Homogentisinate	HMDB
Homogentisinic acid	HMDB
Melanic acid	HMDB
Acid, homogentisic	HMDB
GlcAa	HMDB
GlcAalpha	HMDB
D-Glucuronate	HMDB
alpha-D-Glucopyranuronic acid	HMDB
alpha-D-Glucuronic acid	HMDB
alpha-delta-Glucopyranuronic acid	HMDB
alpha-delta-Glucuronic acid	HMDB
D-(+)-Glucuronate	HMDB
D-(+)-Glucuronic acid	HMDB
delta-(+)-Glucuronate	HMDB
delta-(+)-Glucuronic acid	HMDB
delta-Glucuronate	HMDB
GCU	HMDB
Glucosiduronate	HMDB
Glucosiduronic acid	HMDB
Glucuronate	HMDB
Glucuronic acid	HMDB
(2E)-2-Butenedioic acid	HMDB
(e)-2-Butenedioic acid	HMDB
e297	HMDB
Fumarsaeure	HMDB
trans-1,2-Ethylenedicarboxylic acid	HMDB
trans-But-2-enedioic acid	HMDB
trans-Butenedioic acid	HMDB
(2E)-2-Butenedioate	HMDB
(e)-2-Butenedioate	HMDB
trans-1,2-Ethylenedicarboxylate	HMDB
trans-But-2-enedioate	HMDB
trans-Butenedioate	HMDB
Fumarate	HMDB
(2E)-But-2-enedioate	HMDB
(2E)-But-2-enedioic acid	HMDB
2-(e)-Butenedioate	HMDB
2-(e)-Butenedioic acid	HMDB
Allomaleate	HMDB
Allomaleic acid	HMDB
Boletate	HMDB
Boletic acid	HMDB
FC 33	HMDB
Lichenate	HMDB
Lichenic acid	HMDB
Sodium fumarate	HMDB
trans-2-Butenedioate	HMDB
trans-2-Butenedioic acid	HMDB
Furamag	HMDB
Ammonium fumarate	HMDB
Magnesium fumarate	HMDB
Mafusol	HMDB

Chemical Formula

C₃H₈O₃

Average Molecular Mass

92.094 g/mol

Monoisotopic Mass

92.047 g/mol

CAS Registry Number

266058

IUPAC Name

propane-1,2,3-triol

Traditional Name

glycerol

SMILES

OCC(O)CO

InChI Identifier

InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2

InChI Key

PEDCQBHIVMGVHV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar alcohols

Alternative Parents

Substituents

Sugar alcohol
Secondary alcohol
Polyol
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

triol (CHEBI:17754 )
alditol (CHEBI:17754 )
Glycerols (C00116 )
a sugar alcohol (GLYCEROL )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1170 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-1.8	ChemAxon
logS	1.1	ALOGPS
pKa (Strongest Acidic)	13.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	20.52 m³·mol⁻¹	ChemAxon
Polarizability	8.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)	splash10-0fr2-0910000000-6497c0870b71585c6322	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)	splash10-0ktb-0920000000-93408d69acffad6f48af	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)	splash10-05mk-0940000000-778ba583836705f8fdf4	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-00kb-0920000000-2e4b358941c660851f0a	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)	splash10-00dj-6920000000-6828d7b00cb31e84fac1	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-0le9-0940000000-e0b9bada9be26d720326	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01ox-9000000000-3fe0c184a891364773a8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0fr2-0930000000-470b6694b25fde40d80f	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0fr2-0910000000-6497c0870b71585c6322	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0ktb-0920000000-93408d69acffad6f48af	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-05mk-0940000000-778ba583836705f8fdf4	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00kb-0920000000-2e4b358941c660851f0a	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00dj-6920000000-6828d7b00cb31e84fac1	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0le9-0940000000-e0b9bada9be26d720326	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00kb-0920000000-085a71f40d38f2729036	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01qc-9000000000-80cdb8c006ea00f55a64	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0q4u-9280000000-1487e8921bcecbde6458	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0a4i-9000000000-d7c139dc01453f61eb99	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0a4l-9000000000-7d7844b4813b038012da	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0udi-9100000000-16029dbe79f139ab904a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	splash10-01ox-9000000000-3fe0c184a891364773a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-a638e26fe3c3f48563c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-9000000000-d3fd9e9abd911eb0f88e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9000000000-ca218dca3a5d86196d81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-b40367f5ca8d11288fbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-ba29a0647084e32d8704	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-9000000000-4cd85379d414c16f95c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-1614392356273cb2b6a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-9561fb02d4c00eb6eac1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-7fe914cba67cae807300	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-94d8bba653e2eee46dc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-0c6df256e26adb060cbd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052e-9000000000-edf49773503421d3897a	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-01ox-9000000000-3706109441e6d3017895	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,1H] 2D NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum