Showing metabocard for TG(14:0/20:3(5Z,8Z,11Z)/14:1(9Z)) (BMDB0097319)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:57:11 UTC
Update Date2020-04-22 19:03:42 UTC
BMDB IDBMDB0097319
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/20:3(5Z,8Z,11Z)/14:1(9Z))
DescriptionTG(14:0/20:3(5Z,8Z,11Z)/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(14:0/20:3(5Z,8Z,11Z)/14:1(9Z)) is made up of one tetradecanoyl(R1), one 5Z,8Z,11Z-eicosatrienoyl(R2), and one 9Z-tetradecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-meadoyl-3-myristoleoyl-glycerolHMDB
1-Tetradecanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-3-(9Z-tetradecenoyl)-glycerolHMDB
TAG(14:0/20:3/14:1)HMDB
TAG(48:4)HMDB
TG(14:0/20:3/14:1)HMDB
TG(48:4)HMDB
Tracylglycerol(14:0/20:3/14:1)HMDB
Tracylglycerol(48:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:0/20:3(5Z,8Z,11Z)/14:1(9Z))Lipid Annotator
Chemical FormulaC51H90O6
Average Molecular Weight799.275
Monoisotopic Molecular Weight798.673740618
IUPAC Name(2S)-1-[(9Z)-tetradec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (5Z,8Z)-icosa-5,8,11-trienoate
Traditional Name(2S)-1-[(9Z)-tetradec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (5Z,8Z)-icosa-5,8,11-trienoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCC\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCCCCCCC
InChI Identifier
InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-33-36-39-42-45-51(54)57-48(46-55-49(52)43-40-37-34-31-28-20-17-14-11-8-5-2)47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3/h14,17,23-24,26-27,33,36,48H,4-13,15-16,18-22,25,28-32,34-35,37-47H2,1-3H3/b17-14-,24-23-,27-26-,36-33-/t48-/m1/s1
InChI KeyPSYMEAYETASNQE-BUTBCIOGSA-N
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
logP10.62ALOGPS
logP17.48ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity245.76 m³·mol⁻¹ChemAxon
Polarizability103.83 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, Positivesplash10-014i-0000000090-d480afa83263acf9823fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-d480afa83263acf9823fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-0000490300-6576d5b4e040c1bb3ffaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0092120200-0713b8a9e6e756c4056dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0091000000-8a4e6af909415c6645baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-1191000000-2e192850393302eef7c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2020020900-ce93a8353919c27aadb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1070032900-6bdf8b3d2b945bfbcda1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0090012100-30b13e897347b859b5f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-034356d55f03f2b48bdbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-034356d55f03f2b48bdbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aak-0090990090-b2f6f0d8d368ea91702bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-1e4e36cb180d9466d1e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-1e4e36cb180d9466d1e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-0020490300-534c76204654520f3a47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-0093160700-602c69c0d657055b6ec0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0410-0093010000-834529f038a629af1862View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ke9-1092000000-889303d4d10ec1e40c9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-617cd4f47662e408153dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-617cd4f47662e408153dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000090-617cd4f47662e408153dView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042428
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 Compound131753565
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available