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Record Information
Version1.0
Creation Date2016-07-13 19:41:23 UTC
Update Date2021-04-30 20:57:57 UTC
LmdbLMDB00055
Secondary Accession NumbersNone
Metabolite Identification
Common NameGlycerol
DescriptionGlycerol, also known as glycerin or fumarate, 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. Glycerol is an extremely weak basic (essentially neutral) compound (based on its pKa). Glycerol exists in all living species, ranging from bacteria to humans. In humans, glycerol is involved in phospholipid biosynthesis. Glycerol is an odorless tasting compound. Outside of the human body, Glycerol is found, on average, in the highest concentration within pomegranates. Glycerol has also been detected, but not quantified in, several different foods, such as soursops, jicama, european plums, saffrons, and mixed nuts. This could make glycerol a potential biomarker for the consumption of these foods. Glycerol is a potentially toxic compound.
Structure
Thumb
Synonyms
ValueSource
1,2,3-PropanetriolChEBI
1,2,3-TrihydroxypropaneChEBI
GlycerinChEBI
GlycerineChEBI
GlyceritolChEBI
GlycerolumChEBI
Glycyl alcoholChEBI
GlyzerinChEBI
GroChEBI
OelsuessChEBI
PropanetriolChEBI
TrihydroxypropaneChEBI
Concentrated glycerinKegg
Glycerin, concentratedKegg
BulboldHMDB
CristalHMDB
e 422HMDB
Emery 916HMDB
Glyceol opthalganHMDB
GlyrolHMDB
GlysaninHMDB
IFPHMDB
Incorporation factorHMDB
Mackstat H 66HMDB
OsmoglynHMDB
Pricerine 9091HMDB
RG-SHMDB
TryhydroxypropaneHMDB
2,5-Dihydroxyphenylacetic acidHMDB
2-(3,6-DIHYDROXYPHENYL)acetIC ACIDHMDB
2,5-DihydroxyphenylacetateHMDB
2-(3,6-DIHYDROXYPHENYL)acetateHMDB
HomogentisateHMDB
(2,5-Dihydroxyphenyl)-acetateHMDB
(2,5-Dihydroxyphenyl)-acetic acidHMDB
2,5-Dihydroxy-a-toluateHMDB
2,5-Dihydroxy-a-toluic acidHMDB
2,5-Dihydroxy-alpha-toluateHMDB
2,5-Dihydroxy-alpha-toluic acidHMDB
2,5-Dihydroxy-benzeneacetateHMDB
2,5-Dihydroxy-benzeneacetic acidHMDB
AlcaptonHMDB
Homogentisate acidHMDB
HomogentisinateHMDB
Homogentisinic acidHMDB
Melanic acidHMDB
Acid, homogentisicHMDB
GlcAaHMDB
GlcAalphaHMDB
D-GlucuronateHMDB
alpha-D-Glucopyranuronic acidHMDB
alpha-D-Glucuronic acidHMDB
alpha-delta-Glucopyranuronic acidHMDB
alpha-delta-Glucuronic acidHMDB
D-(+)-GlucuronateHMDB
D-(+)-Glucuronic acidHMDB
delta-(+)-GlucuronateHMDB
delta-(+)-Glucuronic acidHMDB
delta-GlucuronateHMDB
GCUHMDB
GlucosiduronateHMDB
Glucosiduronic acidHMDB
GlucuronateHMDB
Glucuronic acidHMDB
(2E)-2-Butenedioic acidHMDB
(e)-2-Butenedioic acidHMDB
e297HMDB
FumarsaeureHMDB
trans-1,2-Ethylenedicarboxylic acidHMDB
trans-But-2-enedioic acidHMDB
trans-Butenedioic acidHMDB
(2E)-2-ButenedioateHMDB
(e)-2-ButenedioateHMDB
trans-1,2-EthylenedicarboxylateHMDB
trans-But-2-enedioateHMDB
trans-ButenedioateHMDB
FumarateHMDB
(2E)-But-2-enedioateHMDB
(2E)-But-2-enedioic acidHMDB
2-(e)-ButenedioateHMDB
2-(e)-Butenedioic acidHMDB
AllomaleateHMDB
Allomaleic acidHMDB
BoletateHMDB
Boletic acidHMDB
FC 33HMDB
LichenateHMDB
Lichenic acidHMDB
Sodium fumarateHMDB
trans-2-ButenedioateHMDB
trans-2-Butenedioic acidHMDB
FuramagHMDB
Ammonium fumarateHMDB
Magnesium fumarateHMDB
MafusolHMDB
Chemical FormulaC3H8O3
Average Molecular Weight92.0938
Monoisotopic Molecular Weight92.047344122
IUPAC Namepropane-1,2,3-triol
Traditional Nameglycerol
CAS Registry Number56-81-5
SMILES
OCC(O)CO
InChI Identifier
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
InChI KeyPEDCQBHIVMGVHV-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar alcohols
Alternative Parents
Substituents
  • Sugar alcohol
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected and Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.9ALOGPS
logP-1.8ChemAxon
logS1.1ALOGPS
pKa (Strongest Acidic)13.61ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity20.52 m³·mol⁻¹ChemAxon
Polarizability8.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-0fr2-0910000000-6497c0870b71585c6322Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-0ktb-0920000000-93408d69acffad6f48afSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-05mk-0940000000-778ba583836705f8fdf4Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-00kb-0920000000-2e4b358941c660851f0aSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-00dj-6920000000-6828d7b00cb31e84fac1Spectrum
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-0le9-0940000000-e0b9bada9be26d720326Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01ox-9000000000-3fe0c184a891364773a8Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fr2-0930000000-470b6694b25fde40d80fSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0fr2-0910000000-6497c0870b71585c6322Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0ktb-0920000000-93408d69acffad6f48afSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-05mk-0940000000-778ba583836705f8fdf4Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00kb-0920000000-2e4b358941c660851f0aSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00dj-6920000000-6828d7b00cb31e84fac1Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0le9-0940000000-e0b9bada9be26d720326Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00kb-0920000000-085a71f40d38f2729036Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01qc-9000000000-80cdb8c006ea00f55a64Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0q4u-9280000000-1487e8921bcecbde6458Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0a4i-9000000000-d7c139dc01453f61eb99Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0a4l-9000000000-7d7844b4813b038012daSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0udi-9100000000-16029dbe79f139ab904aSpectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positivesplash10-01ox-9000000000-3fe0c184a891364773a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-a638e26fe3c3f48563c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-9000000000-d3fd9e9abd911eb0f88eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9000000000-ca218dca3a5d86196d81Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-b40367f5ca8d11288fbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-ba29a0647084e32d8704Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abc-9000000000-4cd85379d414c16f95c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-1614392356273cb2b6a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-9561fb02d4c00eb6eac1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-7fe914cba67cae807300Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-94d8bba653e2eee46dc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-0c6df256e26adb060cbdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052e-9000000000-edf49773503421d3897aSpectrum
MSMass Spectrum (Electron Ionization)splash10-01ox-9000000000-3706109441e6d3017895Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
2D NMR[1H,1H] 2D NMR SpectrumNot AvailableSpectrum
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Colostrum
  • Feces
  • Kidney
  • Liver
  • Lung
  • Meat
  • Milk
  • Plasma
  • Ruminal Fluid
  • Serum
  • Synovial Fluid
  • Urine
  • Vitreous Humour
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
ColostrumDetected but not QuantifiedNot ApplicableNot AvailableBovine details
FecesDetected but not QuantifiedNot ApplicableNot AvailableEquine
    • E. E. Escalona, J...
details
FecesDetected but not QuantifiedNot ApplicableNot AvailableOvine details
KidneyDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
LiverDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
LungDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
MeatDetected but not QuantifiedNot ApplicableNot AvailableBovine details
MeatDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
MeatDetected and Quantified1401.6 +/- 53.77 uMNot AvailableBovine details
MeatDetected and Quantified1515.35 +/- 117.81 uMNot AvailableBovine details
MeatDetected and Quantified1732.09 +/- 101.1 uMNot AvailableBovine details
MeatDetected and Quantified903.03 +/- 70.49 uMNot AvailableBovine details
MilkDetected but not QuantifiedNot ApplicableNot AvailableBovine
    • Kurt J. Boudonck,...
details
MilkDetected but not QuantifiedNot ApplicableNot AvailableBovine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailableBovine
    • Trabi M, Keller M...
details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailableOvine details
Ruminal FluidDetected and Quantified93.9 uMNot AvailableBovine
    • Burim NA, Qendrim...
details
Ruminal FluidDetected and Quantified99.1 uMNot AvailableBovine
    • Burim NA, Qendrim...
details
Ruminal FluidDetected and Quantified148 uMNot AvailableBovine
    • Burim NA, Qendrim...
details
Ruminal FluidDetected and Quantified170 uMNot AvailableBovine
    • Burim NA, Qendrim...
details
Ruminal FluidDetected and Quantified144 uMNot AvailableBovine details
Ruminal FluidDetected and Quantified157.7 uMNot AvailableBovine details
Ruminal FluidDetected and Quantified236 uMNot AvailableBovine details
Ruminal FluidDetected and Quantified265.5 uMNot AvailableBovine details
Ruminal FluidDetected and Quantified144 +/- 55 uMNot AvailableBovine
    • Saleem F, Bouatra...
details
Ruminal FluidDetected and Quantified144 +/- 55 uMNot AvailableBovine
    • Saleem F, Bouatra...
details
Ruminal FluidDetected and Quantified158 +/- 11 uMNot AvailableBovine
    • Saleem F, Bouatra...
details
Ruminal FluidDetected and Quantified236 +/- 61 uMNot AvailableBovine
    • Saleem F, Bouatra...
details
Ruminal FluidDetected and Quantified265 +/- 71 uMNot AvailableBovine
    • Saleem F, Bouatra...
details
Ruminal FluidDetected and Quantified97 +/- 4 uMNot AvailableBovine
    • Saleem F, Bouatra...
details
SerumDetected and Quantified147.9562 +/- 27.7712 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified161.4237 +/- 45.0966 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified143.3348 +/- 36.1644 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified138.4578 +/- 35.0362 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified133.301 +/- 31.8224 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified156.9078 +/- 37.4258 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified296.63 +/- 85.88 uMNot AvailableOvine
    • Candidate serum m...
details
SerumDetected and Quantified168.2214 +/- 53.9702 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified110.5916 +/- 19.8624 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified152.4792 +/- 57.9103 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified149.1362 +/- 37.6376 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified124.3605 +/- 30.3291 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified153.1747 +/- 36.1971 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified132.4472 +/- 26.0484 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified161.8566 +/- 54.9839 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected and Quantified109.4577 +/- 22.7532 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailableBovine details
SerumDetected but not QuantifiedNot ApplicableNot AvailableBovine details
SerumDetected but not QuantifiedNot ApplicableNot AvailableBovine details
SerumDetected but not QuantifiedNot ApplicableNot AvailableBovine details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected and Quantified137.4457 +/- 32.1406 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified148.0616 +/- 42.4794 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified194.111 +/- 74.0373 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified117.3834 +/- 23.1163 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified143.5969 +/- 31.2151 uM
Normal
Ovine
    • Goldansaz et al.,...
details
Synovial FluidDetected but not QuantifiedNot ApplicableNot AvailableOvine details
UrineDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
Vitreous HumourDetected but not QuantifiedNot ApplicableNot AvailableCaprine details
DrugBank IDDB09462
HMDB IDHMDB0000131
FooDB IDFDB000756
Phenol Explorer IDNot Available
KNApSAcK IDC00001163
BiGG IDNot Available
BioCyc IDGLYCEROL
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkGlycerol
Chemspider IDNot Available
ChEBI ID17754
PubChem Compound ID753
Kegg Compound IDC00116
YMDB IDYMDB00283
ECMDB IDECMDB00131
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available