Showing metabocard for TG(14:0/O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) (BMDB0097817)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:38:57 UTC
Update Date2020-04-22 19:06:50 UTC
BMDB IDBMDB0097817
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/O-18:0/20:5(5Z,8Z,11Z,14Z,17Z))
DescriptionTG(14:0/O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) 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/O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) is made up of one tetradecanoyl(R1), one octadecyl(R2), and one 5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-stearyl-3-eicosapentaenoyl-glycerolHMDB
1-Tetradecanoyl-2-octadecanyl-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerolHMDB
TAG(14:0/18:0/20:5)HMDB
TAG(52:5)HMDB
TG(14:0/18:0/20:5)HMDB
TG(52:5)HMDB
Tracylglycerol(14:0/18:0/20:5)HMDB
Tracylglycerol(52:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:0/o-18:0/20:5(5Z,8Z,11Z,14Z,17Z))Lipid Annotator
(2S)-2-(Octadecyloxy)-3-(tetradecanoyloxy)propyl (5Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acidGenerator
Chemical FormulaC55H98O5
Average Molecular Weight839.384
Monoisotopic Molecular Weight838.741426256
IUPAC Name(2S)-2-(octadecyloxy)-3-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Traditional Name(2S)-2-(octadecyloxy)-3-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C55H98O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-49-55(57)60-52-53(51-59-54(56)48-45-42-39-36-33-21-18-15-12-9-6-3)58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,29,31,37,40,53H,4-6,8-9,11-15,17-18,20-23,25,27-28,30,32-36,38-39,41-52H2,1-3H3/b10-7-,19-16-,26-24-,31-29-,40-37-/t53-/m0/s1
InChI KeyTZXMSONPXDUMEW-IYIGBQIMSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentAlkyldiacylglycerols
Alternative Parents
Substituents
  • Alkyldiacylglycerol
  • Glycerol ether
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • 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
  • 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
logP11.06ALOGPS
logP19.27ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity265.52 m³·mol⁻¹ChemAxon
Polarizability111.36 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, Positivesplash10-01p9-0092032040-948f9e388ecb423cfeabView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0iki-0292011200-f4539020d83a45dae6dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-0390021300-63de06829dfc3d38faa2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kei-0093010010-7ded8dfcb3ef3059a786View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ke9-0094000000-ea706c578208c7c0cd74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ke9-2093000000-af8fa2cccbe66979aaaaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ug0-0098051040-9cf90bc6590a788ce67dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0093011000-4676098c6dbfa46e5d65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-2294000000-55c2c79f0ef43c9c7176View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3030031590-2ea6c6bb23601a0a617fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0lgj-2021001910-80582c6d10972d09520dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uea-1289010200-c1c954c39e886620eb35View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042957
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 Compound131754093
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available