Showing metabocard for TG(14:0/20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z)) (BMDB0097709)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:30:09 UTC
Update Date2020-04-22 19:06:09 UTC
BMDB IDBMDB0097709
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z))
DescriptionTG(14:0/20:5(5Z,8Z,11Z,14Z,17Z)/16:1(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(14:0/20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z)) is made up of one tetradecanoyl(R1), one 5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl(R2), and one 9Z-hexadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-eicosapentaenoyl-3-palmitoleoyl-glycerolHMDB
1-Tetradecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(9Z-hexadecenoyl)-glycerolHMDB
TAG(14:0/20:5/16:1)HMDB
TAG(50:6)HMDB
TG(14:0/20:5/16:1)HMDB
TG(50:6)HMDB
Tracylglycerol(14:0/20:5/16:1)HMDB
Tracylglycerol(50:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:0/20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z))Lipid Annotator
Chemical FormulaC53H90O6
Average Molecular Weight823.297
Monoisotopic Molecular Weight822.673740618
IUPAC Name(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Traditional Name(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C53H90O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h7,10,16,19-20,23-25,27,29,35,38,50H,4-6,8-9,11-15,17-18,21-22,26,28,30-34,36-37,39-49H2,1-3H3/b10-7-,19-16-,23-20-,25-24-,29-27-,38-35-/t50-/m0/s1
InChI KeyRVUXFWDAYMVEOQ-ZTCNLDAOSA-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
logP10.5ALOGPS
logP17.64ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity257.19 m³·mol⁻¹ChemAxon
Polarizability105.87 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, Positivesplash10-0006-0000000090-254aea4e2dea4f0f2534View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-254aea4e2dea4f0f2534View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xs-0000090020-ac5325cedc9c586e7be8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zi9-0091010010-4150aa659da2a5a5efdbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zi0-0090000000-b7f1ceef3585bf63bd18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zi0-2091000000-8198bc47cb41d16b2e65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-c5c98947631f0c3cb293View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-c5c98947631f0c3cb293View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0h00-0090099090-9042ba655da7a26d4ee6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2110041590-e959ad5ebf765b3a20ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2050020910-3644898e46b0b2366d51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0392020400-4857527735309165d5f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-fca46d604ab53cc6d039View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-fca46d604ab53cc6d039View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xs-0010090020-10a7afbfb495373e6e43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fk9-0093060070-d4a62ee18c39fad1d1d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-0093010000-73cd944bb5114038a2f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zi0-2092000000-22cba83679f9e097f55aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-eeaeccbf2d647600bc5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-eeaeccbf2d647600bc5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000090-eeaeccbf2d647600bc5aView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042849
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 Compound131753986
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available