MG(16:0/0:0/0:0) (CHEM040330)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 20:31:05 UTC
Update Date2016-11-09 01:22:14 UTC
Accession NumberCHEM040330
Identification
Common NameMG(16:0/0:0/0:0)
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S)-1-O-HexadecanoylglycerolChEBI
(2S)-1-O-PalmitoylglycerolChEBI
(S)-1-MonopalmitinChEBI
(S)-2,3-Dihydroxypropyl N-hexadecanoateChEBI
MG (16:0/0:0/0:0)ChEBI
sn-1-PalmitoylmonoglycerideChEBI
sn-1-PalmitoylmonoglycerolChEBI
(S)-2,3-Dihydroxypropyl N-hexadecanoic acidGenerator
1-Glyceryl hexadecanoateHMDB
Palmitoyl glycerol, (+,-)-isomerHMDB
rac-1(3)-Palmitoyl glycerolHMDB
1-MonohexadecanoylglycerolHMDB
1-Monohexadecanoyl-rac-glycerolHMDB
1-MonopalmitinHMDB
Palmitoyl glycerolHMDB
Palmitoyl glycerol, hexadecanoic-1-(14)C-labeled CPD, (R)-isomerHMDB
1-HexadecanoylglycerolHMDB
1-PalmitoylglycerolHMDB
2,3-Dihydroxypropyl hexadecanoateHMDB
alpha-MonopalmitinHMDB
Glycerol 1-monopalmitateHMDB
Glycerol 1-palmitateHMDB
Glycerol 3-palmitateHMDB
Glyceryl palmitateHMDB
Hexadecanoic acid, 2,3-dihydroxypropyl esterHMDB
Palmitic acid alpha-monoglycerideHMDB
Palmitin, 1-monoHMDB
Glycerol 1-hexadecanoic acidHMDB
2,3-Dihydroxypropyl hexadecanoic acidHMDB
a-MonopalmitinHMDB
Α-monopalmitinHMDB
Glycerol 1-monopalmitic acidHMDB
Glycerol 1-palmitic acidHMDB
Glycerol 3-palmitic acidHMDB
Glyceryl palmitic acidHMDB
Hexadecanoate, 2,3-dihydroxypropyl esterHMDB
Palmitate a-monoglycerideHMDB
Palmitate alpha-monoglycerideHMDB
Palmitate α-monoglycerideHMDB
Palmitic acid a-monoglycerideHMDB
Palmitic acid α-monoglycerideHMDB
(+-)-2,3-Dihydroxypropyl hexadecanoateHMDB
(1)-2,3-Dihydroxypropyl palmitateHMDB
(C16-C22)Trialkyl glycerideHMDB
(S)-2,3-Dihydroxypropyl palmitateHMDB
1,2,3-Propanetriol 1-hexandecanoyl esterHMDB
1-Hexadecanoyl-sn-glycerolHMDB
1-mono-PalmitinHMDB
1-MONOPALMITOYL-rac-glycerolHMDB
1-MonopalmitoylglycerolHMDB
1-O-HexadecanoylglycerolHMDB
2,3-Dihydroxypropyl ester(.+/-.)-hexadecanoic acidHMDB
2,3-Dihydroxypropyl palmitateHMDB
alpha -MonopalmitinHMDB
DL-alpha-PalmitinHMDB
Glycerol 1-monohexadecanoateHMDB
Glycerol alpha -palmitateHMDB
Glycerol palmitateHMDB
Glyceryl monopalmitateHMDB
Hexadecanoic acid, 2,3-bishydroxy propyl esterHMDB
Hexadexanoic acid 2,3-dihydroxypropyl esterHMDB
L-(-)-alpha-MonopalmitinHMDB
MonopalmitinHMDB
Palmitic acid alpha -monoglycerideHMDB
Palmitin, 1-mono- (8ci)HMDB
rac-1-PalmitoylglycerolHMDB
rac-Glycerol 1-palmitateHMDB
Glycerol 1-hexadecanoateHMDB
(±)-1-hexadecanoylglycerolHMDB
(±)-1-monopalmitinHMDB
(±)-1-O-hexadecanoylglycerolHMDB
1-Glycerol hexadecanoatesHMDB
1-Glyceryl monohexadecanoateHMDB
1-O-Palmitoyl-DL-glycerolHMDB
1-O-PalmitoylglycerolHMDB
1-Palmitoyl-rac-glycerolHMDB
DL-1-MonopalmitinHMDB
Hexadecanoic acid alpha-monoglycerideHMDB
Hexadecanoic acid α-monoglycerideHMDB
Chemical FormulaC19H38O4
Average Molecular Mass330.503 g/mol
Monoisotopic Mass330.277 g/mol
CAS Registry NumberNot Available
IUPAC Name(2S)-2,3-dihydroxypropyl hexadecanoate
Traditional Name(2S)-2,3-dihydroxypropyl hexadecanoate
SMILES[H][C@](O)(CO)COC(=O)CCCCCCCCCCCCCCC
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/t18-/m0/s1
InChI KeyQHZLMUACJMDIAE-SFHVURJKSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Polarizability42.31 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0zmi-9781100000-643946c96e7c9a486a11Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-88db68411e5bedb3a55cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-88db68411e5bedb3a55cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dk2-0069000000-4cd25b8eb39adecd2a0dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0550-9066000000-78af63eb52ddf9b0ac3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052u-8090000000-220a7d02ad345f51897fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-5690000000-51b2b64e2130bad51e8dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03ei-2389000000-2c0af96214a3ce74dc03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06tr-9342000000-dd91d178a3d73619f3f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-3109eaa4295582af27b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-4df7dd7681471e9d0873Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0009000000-4df7dd7681471e9d0873Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-9005000000-f3dbf30f4ae866c98cfdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-b1b02dccfe951d4c740dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-b1b02dccfe951d4c740dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08h0-0089000000-814ad25b0adf991e28f2Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0011564
FooDB IDFDB028277
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-8508
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID75542
PubChem Compound ID3084463
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDECMDB21558
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50.
2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
6. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
7. The lipid handbook with CD-ROM
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=7787024