Showing metabocard for MG(16:1(9Z)/0:0/0:0) (BMDB0011565)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:20:52 UTC
Update Date2020-05-11 19:18:39 UTC
BMDB IDBMDB0011565
Secondary Accession Numbers
  • BMDB11565
Metabolite Identification
Common NameMG(16:1(9Z)/0:0/0:0)
DescriptionMG(16:1(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(16:1(9Z)/0:0/0:0) is made up of one 9Z-hexadecenoyl(R1).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
GlycerolipidHMDB
1-(9Z-Hexadecenoyl)-sn-glycerolHMDB
Glycerolipid(16:1(9Z)/0:0/0:0)HMDB
MG(16:1/0:0/0:0)HMDB
MAG(16:1/0:0/0:0)HMDB
Chemical FormulaC19H36O4
Average Molecular Weight328.4867
Monoisotopic Molecular Weight328.26135964
IUPAC Name(2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
Traditional Name(2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)COC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-/t18-/m0/s1
InChI KeyKVYUBFKSKZWZSV-ZEVQVBBLSA-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 DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.22ALOGPS
logP4.72ChemAxon
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 Count17ChemAxon
Refractivity95.22 m³·mol⁻¹ChemAxon
Polarizability40.72 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0a4r-9761400000-20ce00192b5e8a293f0aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-8bb355210ad371fd859dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-8bb355210ad371fd859dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dn2-0069000000-e388d3efd53f22e516c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-36a56903e4475bd97136View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0009000000-36a56903e4475bd97136View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-9005000000-7a89d54bcf7130818322View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0570-5079000000-220b92feaf203e98aba6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-8090000000-cee5c2e4854a214bdc32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k9i-6960000000-0adf4cbd05338dbed74aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03g0-3379000000-06cfad2da0e7fddc1bcaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00bi-9342000000-434cb06247c2dc950defView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-9100000000-75c4f21d247ce4cde7cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-a4ada7fd48cc8b3a3003View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-a4ada7fd48cc8b3a3003View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08ii-0089000000-b65e43d62aacd638d6d1View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0011565
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028278
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480976
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available