Showing metabocard for TG(14:0/20:2n6/18:3(6Z,9Z,12Z)) (BMDB0097464)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:09:40 UTC
Update Date2020-04-22 19:04:37 UTC
BMDB IDBMDB0097464
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/20:2n6/18:3(6Z,9Z,12Z))
DescriptionTG(14:0/20:2n6/18:3(6Z,9Z,12Z)) 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(14:0/20:2n6/18:3(6Z,9Z,12Z)) is made up of one tetradecanoyl(R1), one 11Z,14Z-eicosadienoyl(R2), and one 6Z,9Z,12Z-octadecatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-eicosadienoyl-3-g-linolenoyl-glycerolHMDB
1-Tetradecanoyl-2-(11Z,14Z-eicosadienoyl)-3-(6Z,9Z,12Z-octadecatrienoyl)-glycerolHMDB
TAG(14:0/20:2/18:3)HMDB
TAG(14:0/20:2n6/18:3)HMDB
TAG(14:0/20:2W6/18:3)HMDB
TAG(52:5)HMDB
TG(14:0/20:2/18:3)HMDB
TG(14:0/20:2n6/18:3)HMDB
TG(14:0/20:2W6/18:3)HMDB
TG(52:5)HMDB
Tracylglycerol(14:0/20:2/18:3)HMDB
Tracylglycerol(14:0/20:2n6/18:3)HMDB
Tracylglycerol(14:0/20:2W6/18:3)HMDB
Tracylglycerol(52:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Myristoyl-2-eicosadienoyl-3-gamma-linolenoyl-glycerolHMDB
TG(14:0/20:2n6/18:3n6)HMDB
TG(14:0/20:2W6/18:3W6)HMDB
Tag(14:0/20:2(11Z,14Z)/18:3(6Z,9Z,12Z))HMDB
Tag(14:0/20:2n6/18:3n6)HMDB
Tag(14:0/20:2W6/18:3W6)HMDB
Triacylglycerol(14:0/20:2(11Z,14Z)/18:3(6Z,9Z,12Z))HMDB
Triacylglycerol(14:0/20:2/18:3)HMDB
Triacylglycerol(14:0/20:2n6/18:3n6)HMDB
Triacylglycerol(14:0/20:2W6/18:3W6)HMDB
Triacylglycerol(52:5)HMDB
TG(14:0/20:2(11Z,14Z)/18:3(6Z,9Z,12Z))HMDB
TG(14:0/20:2n6/18:3(6Z,9Z,12Z))Lipid Annotator
Chemical FormulaC55H96O6
Average Molecular Weight853.367
Monoisotopic Molecular Weight852.720690811
IUPAC Name(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(tetradecanoyloxy)propan-2-yl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(tetradecanoyloxy)propan-2-yl (11Z,14Z)-icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-24-26-27-29-31-34-37-40-43-46-49-55(58)61-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-30-28-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-26,28,33,36,52H,4-15,18,21-23,27,29-32,34-35,37-51H2,1-3H3/b19-16-,20-17-,26-24-,28-25-,36-33-/t52-/m0/s1
InChI KeyOPTZHODNQOBXMO-XAWCRNHYSA-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
logP10.69ALOGPS
logP18.89ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity265.28 m³·mol⁻¹ChemAxon
Polarizability110.58 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, Positivesplash10-00di-0000000090-fe50cf5e3e8848aa0fb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-fe50cf5e3e8848aa0fb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-0000094030-8d0782495f4f1510daa6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0091010010-1762731d03929c4228bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0091000000-36052bcb29d2098abcb4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-2091000000-6bfa7df6d459b3b0f3a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ufr-5230051690-2f457897c4f41edc29eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-4090000320-a2f73bd0d90fbefb7906View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-2391000000-9987477fb927ad4d9c30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-f158df76cf8ad9a7af60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-f158df76cf8ad9a7af60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000090-f158df76cf8ad9a7af60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0v00-0094061050-679a43c1eee2158be0acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0069000000-599b3c4d0165a63c9842View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-3096000000-681f8d06c02afdd971e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-8a35ac24e5e6b2bbde71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-8a35ac24e5e6b2bbde71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-0020094030-3c1aafada2a08c3df122View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-bcd2d2d316def6536c97View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-bcd2d2d316def6536c97View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14k0-0090099090-b257c837737a0d9dbd75View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042587
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 Compound131753724
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available