Showing metabocard for TG(15:0/20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z)) (BMDB0098432)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 18:29:41 UTC
Update Date2020-04-22 19:10:44 UTC
BMDB IDBMDB0098432
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z))
DescriptionTG(15:0/20:5(5Z,8Z,11Z,14Z,17Z)/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(15:0/20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z)) is made up of one pentadecanoyl(R1), one 5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl(R2), and one 9Z-tetradecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(9Z-tetradecenoyl)-glycerolHMDB
1-Pentadecanoyl-2-eicosapentaenoyl-3-myristoleoyl-glycerolHMDB
TAG(15:0/20:5/14:1)HMDB
TAG(49:6)HMDB
TG(15:0/20:5/14:1)HMDB
TG(49:6)HMDB
Tracylglycerol(15:0/20:5/14:1)HMDB
Tracylglycerol(49:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z))Lipid Annotator
Chemical FormulaC52H88O6
Average Molecular Weight809.27
Monoisotopic Molecular Weight808.658090554
IUPAC Name(2S)-1-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Traditional Name(2S)-1-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C52H88O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-25,27-28,34,37,49H,4-6,8-9,11-14,17,20-23,26,29-33,35-36,38-48H2,1-3H3/b10-7-,18-15-,19-16-,25-24-,28-27-,37-34-/t49-/m1/s1
InChI KeyIBJUYPWWJJUTPB-XAVAHWQDSA-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
logP10.42ALOGPS
logP17.2ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity252.59 m³·mol⁻¹ChemAxon
Polarizability103.86 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, Positivesplash10-004i-0000000090-44a553fa099cf9fcbb62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-44a553fa099cf9fcbb62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0api-0000090020-b7276ffe1938747965dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0adl-0091020010-c569f4b07a09c6eb4f7bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05dl-0090000000-83b03a548e4da1189030View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054o-2191000000-c56fdf9e1537b218b805View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3110051890-64a43312078b3158dac0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01p9-3040021900-39f7d818e0663c8879a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1192020400-6f3ebed56629f12fdc4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-b6baf030971304d5ea70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-b6baf030971304d5ea70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000090-b6baf030971304d5ea70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0093070060-6b294d9dc1dac9b728dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00nf-0093010000-b1d236827479007cf461View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ky3-1091000000-0a1e63edecec46fde576View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-d2df41f14dc3b5edb53cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-d2df41f14dc3b5edb53cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04x0-0040090040-6f586637847f550e1ff6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-dc74ec80892ce305037cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-dc74ec80892ce305037cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0api-0010090020-a161102502e4eeb0fcdfView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043720
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 Compound131754839
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available