Showing metabocard for TG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z)) (BMDB0099819)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 23:37:45 UTC
Update Date2020-04-22 19:19:30 UTC
BMDB IDBMDB0099819
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z))
DescriptionTG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z)) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z)) is made up of one octadecanoyl(R1), one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R2), and one 9Z-tetradecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-(9Z-tetradecenoyl)-glycerolHMDB
1-Stearoyl-2-docosahexaenoyl-3-myristoleoyl-glycerolHMDB
TAG(18:0/22:6/14:1)HMDB
TAG(54:7)HMDB
TG(18:0/22:6/14:1)HMDB
TG(54:7)HMDB
Tracylglycerol(18:0/22:6/14:1)HMDB
Tracylglycerol(54:7)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z))Lipid Annotator
Chemical FormulaNot Available
Average Molecular WeightNot Available
Monoisotopic Molecular WeightNot Available
IUPAC Name(2S)-1-(octadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2S)-1-(octadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
InChI Identifier
Not Available
InChI KeyNot Available
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.65ALOGPS
logP19.06ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity276.71 m³·mol⁻¹ChemAxon
Polarizability112.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-3bf0c4eb9a6d32d2bdb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-3bf0c4eb9a6d32d2bdb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f97-0000094030-6f28d3150c9770733cf6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05r0-0091010010-f2dc94c0930c7927d564View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0560-0091000000-1f7fd088f15114f3921fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057i-2092000000-23e075dd614d6fe03b9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-46596fb161c9e8b18b33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-46596fb161c9e8b18b33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f8a-0040090040-fbf2080ea7e781cefbabView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2000031490-e0e7b297c9320226a423View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c00-5015010890-581e4e384cc565fc67bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03xr-1197001710-190f147db6b3bb3e9a14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0076061090-dc0e35a4c6c374f173f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06di-0079000000-9af03d62d98ab37e86eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdi-3097000000-ff87d3d15dabb763dad5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-fe1eeed6b70ee5287709View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-fe1eeed6b70ee5287709View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f97-0010094030-036072e7d47e80225ad7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-a8a4d99b434a4eb4b53bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-a8a4d99b434a4eb4b53bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000090-a8a4d99b434a4eb4b53bView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0045428
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 Compound131756429
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available