Record Information
Version1.0
Creation date2011-09-21 01:36:53 UTC
Update date2020-04-06 23:43:24 UTC
Primary IDFDB028253
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMG(0:0/18:3(6Z,9Z,12Z)/0:0)
DescriptionMG(0:0/18:3(6Z,9Z,12Z)/0:0) belongs to the family of monoradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at one fatty acyl group is attached. Their general formula is [R1]OCC(CO[R2])O[R3]. MG(0:0/18:3(6Z,9Z,12Z)/0:0) is made up of one 6Z,9Z,12Z-octadecatrienoyl(R2).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1-MonoacylglycerideHMDB
1-MonoacylglycerolHMDB
2-(6Z,9Z,12Z-Octadecatrienoyl)-rac-glycerolHMDB
2-g-Linolenoyl-glycerolHMDB
2-gamma-Linolenoyl-glycerolHMDB
b-MonoacylglycerolHMDB
beta-MonoacylglycerolHMDB
MAG(0:0/18:3)HMDB
MAG(0:0/18:3n6)HMDB
MAG(0:0/18:3W6)HMDB
MAG(18:3)HMDB
MG(0:0/18:3)HMDB
MG(0:0/18:3n6)HMDB
MG(0:0/18:3W6)HMDB
MG(18:3)HMDB
2-(6Z,9Z,12Z-octadecatrienoyl)-rac-glycerolhmdb
2-g-linolenoyl-glycerolhmdb
2-gamma-linolenoyl-glycerolhmdb
MAG(0:0/18:3w6)hmdb
MG(0:0/18:3w6)hmdb
Predicted Properties
PropertyValueSource
Water Solubility0.0044 g/LALOGPS
logP5.16ALOGPS
logP4.89ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)14.28ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity106.66 m³·mol⁻¹ChemAxon
Polarizability42.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H36O4
IUPAC name1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
InChI IdentifierInChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,12-13,20,22-23H,2-5,8,11,14-19H2,1H3/b7-6-,10-9-,13-12-
InChI KeyBXAXVVVVPFELOK-QNEBEIHSSA-N
Isomeric SMILES[H]C(CO)(CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
Average Molecular Weight352.5081
Monoisotopic Molecular Weight352.26135964
Classification
Description Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentLineolic acids and derivatives
Alternative Parents
Substituents
  • Octadecanoid
  • 2-acyl-sn-glycerol
  • Monoacylglycerol
  • Monoradylglycerol
  • Fatty acid ester
  • Glycerolipid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMG(0:0/18:3(6Z,9Z,12Z)/0:0), 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0i7i-6490100000-a204bb9fa33dd165192cSpectrum
Predicted GC-MSMG(0:0/18:3(6Z,9Z,12Z)/0:0), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dl-9011000000-7837aa5ddbb52eccfe052021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abc-9051000000-490eeba4610222a6246f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9350000000-230be145029de95551642021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-87561ddc849e8cd4e9032017-10-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ur0-0009000000-6d16beb5877d971e135e2017-10-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ur2-0049000000-33b2c82d332bc81d27662017-10-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-090a59acebb84ada146f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-090a59acebb84ada146f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0vk9-0009000000-7ab914a8b6d96b9ad4172021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-9f4ee23bf0cdb2d85a4b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-0009000000-c83819a1597694039b232021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udk-0079000000-d224bc6b038aba67dcff2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-439417b15b92b5f4ecd82021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ui0-0079000000-7dafb35a2685c76b04e22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ti-0095000000-df93ed24dab2f02a9b7f2021-09-25View Spectrum
NMRNot Available
ChemSpider ID9820783
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11646044
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11539
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Monoglyceride lipaseMGLLQ99685
2-acylglycerol O-acyltransferase 2MOGAT2Q3SYC2
2-acylglycerol O-acyltransferase 1MOGAT1Q96PD6
2-acylglycerol O-acyltransferase 3MOGAT3Q86VF5
Ectonucleotide pyrophosphatase/phosphodiesterase family member 6ENPP6Q6UWR7
Lysophosphatidic acid phosphatase type 6ACP6Q9NPH0
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference