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Showing Compound MG(18:1(9Z)/0:0/0:0) (FDB028280)

Record Information
Version1.0
Creation date2011-09-21 01:37:19 UTC
Update date2020-04-06 23:43:24 UTC
Primary IDFDB028280
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMG(18:1(9Z)/0:0/0:0)
DescriptionMG(18:1(9Z)/0:0/0:0) 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(18:1(9Z)/0:0/0:0) is made up of one 9Z-octadecenoyl(R1).
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-(9Z-octadecenoyl)-rac-glycerolhmdb
1-(9Z)-Octadecenoyl-sn-glycerolChEBI
1-OGhmdb
1-oleoyl-glycerolhmdb
MAG(18:1n9/0:0)hmdb
MAG(18:1omega9/0:0)ChEBI
MAG(18:1w9/0:0)hmdb
MG(18:1(omega-9)/0:0/0:0)ChEBI
MG(18:1n9/0:0)hmdb
MG(18:1omega9/0:0)ChEBI
MG(18:1w9/0:0hmdb
sn-1-MonooleoylglycerolChEBI
Predicted Properties
PropertyValueSource
Water Solubility0.0015 g/LALOGPS
logP6.32ALOGPS
logP5.61ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity104.43 m³·mol⁻¹ChemAxon
Polarizability45.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H40O4
IUPAC name(2S)-2,3-dihydroxypropyl octadec-9-enoate
InChI IdentifierInChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/t20-/m0/s1
InChI KeyRZRNAYUHWVFMIP-FQEVSTJZSA-N
Isomeric SMILES[H][C@](O)(CO)COC(=O)CCCCCCCC=CCCCCCCCC
Average Molecular Weight356.5399
Monoisotopic Molecular Weight356.292659768
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 DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
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(18:1(9Z)/0:0/0:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMG(18:1(9Z)/0:0/0:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMG(18:1(9Z)/0:0/0:0), 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
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
NMRNot Available
ChemSpider ID23010051
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12178130
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11567
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDOLB
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