Record Information
Version1.0
Creation date2010-04-08 22:05:38 UTC
Update date2019-11-26 02:58:26 UTC
Primary IDFDB003076
Secondary Accession Numbers
  • FDB005728
Chemical Information
FooDB NameGlycerol 1-hexadecanoate
DescriptionGlycerol 1-hexadecanoate, also known as alpha-monopalmitin or glycerol 1-palmitic acid, belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. Based on a literature review a small amount of articles have been published on Glycerol 1-hexadecanoate.
CAS Number542-44-9
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0047 g/LALOGPS
logP5.73ALOGPS
logP5.08ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity94.11 m³·mol⁻¹ChemAxon
Polarizability42.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H38O4
IUPAC name2,3-dihydroxypropyl hexadecanoate
InChI IdentifierInChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3
InChI KeyQHZLMUACJMDIAE-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)CO
Average Molecular Weight330.5026
Monoisotopic Molecular Weight330.277009704
Classification
Description Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassMonoradylglycerols
Direct Parent1-monoacylglycerols
Alternative Parents
Substituents
  • 1-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSGlycerol 1-hexadecanoate, non-derivatized, GC-MS Spectrumsplash10-0uea-2910000000-f1031676aa288445a347Spectrum
Predicted GC-MSGlycerol 1-hexadecanoate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0zmi-9781100000-643946c96e7c9a486a11Spectrum
Predicted GC-MSGlycerol 1-hexadecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-0090000000-3e613a4e3ee483f835c9Spectrum
Predicted GC-MSGlycerol 1-hexadecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGlycerol 1-hexadecanoate, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGlycerol 1-hexadecanoate, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGlycerol 1-hexadecanoate, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGlycerol 1-hexadecanoate, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGlycerol 1-hexadecanoate, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-03di-0049000000-2a39c54b8033653c69e42017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-03di-0049000000-70e1c125397bed5f26942017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0006-0092000000-9bf156711d669b1dab932017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0006-0092000000-4ec67077af975d704c392017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-009i-0289000000-391b59aa3e60691a5b202017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-002r-0298000000-ea8ffde3f454427747f12017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-08g1-9556000000-2c8f5c705ddc7dd8b9522017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-03di-1129000000-1637a0fcc4fa06e173ae2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-03dr-4379000000-ede4a1180b2f165b635c2017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-88db68411e5bedb3a55c2017-10-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-88db68411e5bedb3a55c2017-10-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dk2-0069000000-4cd25b8eb39adecd2a0d2017-10-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-4df7dd7681471e9d08732021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0009000000-4df7dd7681471e9d08732021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-9005000000-f3dbf30f4ae866c98cfd2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-b1b02dccfe951d4c740d2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-b1b02dccfe951d4c740d2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08h0-0089000000-814ad25b0adf991e28f22021-10-12View Spectrum
NMRNot Available
ChemSpider ID14201
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID14900
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31074
CRC / DFC (Dictionary of Food Compounds) IDJRD83-X:CQN04-S
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference