Showing metabocard for TG(14:0/18:4(6Z,9Z,12Z,15Z)/14:1(9Z)) (BMDB0097649)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:25:15 UTC
Update Date2020-04-22 19:05:47 UTC
BMDB IDBMDB0097649
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/18:4(6Z,9Z,12Z,15Z)/14:1(9Z))
DescriptionTG(14:0/18:4(6Z,9Z,12Z,15Z)/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(14:0/18:4(6Z,9Z,12Z,15Z)/14:1(9Z)) is made up of one tetradecanoyl(R1), one 6Z,9Z,12Z,15Z-octadecatetraenoyl(R2), and one 9Z-tetradecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-stearidonoyl-3-myristoleoyl-glycerolHMDB
1-Tetradecanoyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-(9Z-tetradecenoyl)-glycerolHMDB
TAG(14:0/18:4/14:1)HMDB
TAG(46:5)HMDB
TG(14:0/18:4/14:1)HMDB
TG(46:5)HMDB
Tracylglycerol(14:0/18:4/14:1)HMDB
Tracylglycerol(46:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:0/18:4(6Z,9Z,12Z,15Z)/14:1(9Z))Lipid Annotator
Chemical FormulaC49H84O6
Average Molecular Weight769.205
Monoisotopic Molecular Weight768.626790425
IUPAC Name(2S)-1-[(9Z)-tetradec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Traditional Name(2S)-1-[(9Z)-tetradec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C49H84O6/c1-4-7-10-13-16-19-22-23-24-25-28-31-34-37-40-43-49(52)55-46(44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2)45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3/h7,10,14,16-17,19,23-24,28,31,46H,4-6,8-9,11-13,15,18,20-22,25-27,29-30,32-45H2,1-3H3/b10-7-,17-14-,19-16-,24-23-,31-28-/t46-/m1/s1
InChI KeyANPIMACZVVAZDL-BRBPUOLFSA-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
  • Octadecanoid
  • 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
logP10.36ALOGPS
logP16.23ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity237.67 m³·mol⁻¹ChemAxon
Polarizability98.95 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 (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000900-5a23f339b412cd91d689View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000900-5a23f339b412cd91d689View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000490300-281e493281f8d94818d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0090110200-e015455f7b40ed858833View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0090000000-a7e784bab64a6c1add0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-1090000000-8d6bdc6ef862f44978c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000900-71aca1b28f9bd0e7a8deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000900-71aca1b28f9bd0e7a8deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0020490300-495c6e1d83db912344b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-8a34aefd009108f53fe1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-8a34aefd009108f53fe1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0032-0090990900-d496d20bfb094f73825cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-8adb477233050b6b7ee2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-8adb477233050b6b7ee2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000900-8adb477233050b6b7ee2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4010023900-ca8f6b73959f86c3fbe8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-5040339300-3386324e9edb8418c854View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-1090115200-e9a196b3f6f6aee0e4afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-0091150600-9c43ad434c612cf97dadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02di-0092010000-78dcb46fc7adf7815221View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-1091000000-8e5579a79444b56a5b10View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042788
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 Compound131753925
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available