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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-10-01 18:07:41 UTC
Update Date2022-09-22 18:34:38 UTC
HMDB IDHMDB0304951
Secondary Accession NumbersNone
Metabolite Identification
Common NameGlycerol 1-myristate
Description1-monomyristoylglycerol, also known as 1-tetradecanoylglycerol or monomyristin, belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. 1-monomyristoylglycerol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
1-Myristoyl glycerolChEBI
1-TetradecanoylglycerolChEBI
MonomyristinChEBI
1-MonomyristinMeSH
1-Monomyristin, (+-)-isomerMeSH
Chemical FormulaC17H34O4
Average Molecular Weight302.455
Monoisotopic Molecular Weight302.245709575
IUPAC Name2,3-dihydroxypropyl tetradecanoate
Traditional Name2,3-dihydroxypropyl tetradecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC(=O)OCC(O)CO
InChI Identifier
InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3
InChI KeyDCBSHORRWZKAKO-UHFFFAOYSA-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
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.77ALOGPS
logP4.19ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity84.91 m³·mol⁻¹ChemAxon
Polarizability38.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+181.08732859911
AllCCS[M+H-H2O]+178.3132859911
AllCCS[M+Na]+184.3932859911
AllCCS[M+NH4]+183.65332859911
AllCCS[M-H]-180.7232859911
AllCCS[M+Na-2H]-181.82632859911
AllCCS[M+HCOO]-183.18932859911
DeepCCS[M+H]+175.69230932474
DeepCCS[M-H]-172.29330932474
DeepCCS[M-2H]-208.6330932474
DeepCCS[M+Na]+184.51430932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glycerol 1-myristate,1TMS,isomer #1CCCCCCCCCCCCCC(=O)OCC(CO)O[Si](C)(C)C2342.5Semi standard non polar33892256
Glycerol 1-myristate,1TMS,isomer #1CCCCCCCCCCCCCC(=O)OCC(CO)O[Si](C)(C)C2307.9Standard non polar33892256
Glycerol 1-myristate,1TMS,isomer #1CCCCCCCCCCCCCC(=O)OCC(CO)O[Si](C)(C)C2764.5Standard polar33892256
Glycerol 1-myristate,1TMS,isomer #2CCCCCCCCCCCCCC(=O)OCC(O)CO[Si](C)(C)C2383.9Semi standard non polar33892256
Glycerol 1-myristate,1TMS,isomer #2CCCCCCCCCCCCCC(=O)OCC(O)CO[Si](C)(C)C2339.1Standard non polar33892256
Glycerol 1-myristate,1TMS,isomer #2CCCCCCCCCCCCCC(=O)OCC(O)CO[Si](C)(C)C2729.0Standard polar33892256
Glycerol 1-myristate,2TMS,isomer #1CCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C2415.3Semi standard non polar33892256
Glycerol 1-myristate,2TMS,isomer #1CCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C2409.2Standard non polar33892256
Glycerol 1-myristate,2TMS,isomer #1CCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C2482.5Standard polar33892256
Glycerol 1-myristate,1TBDMS,isomer #1CCCCCCCCCCCCCC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C2611.2Semi standard non polar33892256
Glycerol 1-myristate,1TBDMS,isomer #1CCCCCCCCCCCCCC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C2478.0Standard non polar33892256
Glycerol 1-myristate,1TBDMS,isomer #1CCCCCCCCCCCCCC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C2847.0Standard polar33892256
Glycerol 1-myristate,1TBDMS,isomer #2CCCCCCCCCCCCCC(=O)OCC(O)CO[Si](C)(C)C(C)(C)C2629.4Semi standard non polar33892256
Glycerol 1-myristate,1TBDMS,isomer #2CCCCCCCCCCCCCC(=O)OCC(O)CO[Si](C)(C)C(C)(C)C2508.5Standard non polar33892256
Glycerol 1-myristate,1TBDMS,isomer #2CCCCCCCCCCCCCC(=O)OCC(O)CO[Si](C)(C)C(C)(C)C2827.3Standard polar33892256
Glycerol 1-myristate,2TBDMS,isomer #1CCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2886.7Semi standard non polar33892256
Glycerol 1-myristate,2TBDMS,isomer #1CCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2721.1Standard non polar33892256
Glycerol 1-myristate,2TBDMS,isomer #1CCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2745.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glycerol 1-myristate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2022-08-08Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1-myristate 10V, Positive-QTOFsplash10-0ufr-8297000000-93d38c183ecb481c60d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1-myristate 20V, Positive-QTOFsplash10-004i-9330000000-7261a54982406e25fe132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1-myristate 40V, Positive-QTOFsplash10-0ar3-9500000000-cc73a6a14a1467ab4e912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1-myristate 10V, Negative-QTOFsplash10-0pdi-2093000000-508e13631a12aa346daa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1-myristate 20V, Negative-QTOFsplash10-056r-4190000000-095b27e5f80235d4d1f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1-myristate 40V, Negative-QTOFsplash10-0a4i-9350000000-f28742c84244f2c8bb4d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1-myristate 10V, Positive-QTOFsplash10-0a4i-0009000000-01b38b16a8e019952d7b2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1-myristate 20V, Positive-QTOFsplash10-0a4i-0009000000-01b38b16a8e019952d7b2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1-myristate 40V, Positive-QTOFsplash10-052b-9005000000-f51a180507ed19254e6c2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1-myristate 10V, Positive-QTOFsplash10-00di-0009000000-dc7d52e79bdd38ca37032021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1-myristate 20V, Positive-QTOFsplash10-00di-0009000000-dc7d52e79bdd38ca37032021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1-myristate 40V, Positive-QTOFsplash10-0in0-0092000000-8a6a97c969ddf32f309a2021-10-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound79050
PDB IDNot Available
ChEBI ID75562
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. National Institute of Environmental Health Science (NIEHS) [Link]