Showing metabocard for TG(20:3n6/15:0/O-18:0) (BMDB0107384)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 10:22:25 UTC
Update Date2020-04-22 20:07:30 UTC
BMDB IDBMDB0107384
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:3n6/15:0/O-18:0)
DescriptionTG(20:3n6/15:0/O-18:0) 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(20:3n6/15:0/O-18:0) is made up of one 8Z,11Z,14Z-eicosatrienoyl(R1), one pentadecanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(8Z,11Z,14Z-Eicosatrienoyl)-2-pentadecanoyl-3-octadecanyl-glycerolHMDB
1-Homo-g-linolenoyl-2-pentadecanoyl-3-stearyl-glycerolHMDB
TAG(20:3/15:0/18:0)HMDB
TAG(20:3n6/15:0/18:0)HMDB
TAG(20:3W6/15:0/18:0)HMDB
TAG(53:3)HMDB
TG(20:3/15:0/18:0)HMDB
TG(20:3n6/15:0/18:0)HMDB
TG(20:3W6/15:0/18:0)HMDB
TG(53:3)HMDB
Tracylglycerol(20:3/15:0/18:0)HMDB
Tracylglycerol(20:3n6/15:0/18:0)HMDB
Tracylglycerol(20:3W6/15:0/18:0)HMDB
Tracylglycerol(53:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:3n6/15:0/o-18:0)Lipid Annotator
(2R)-3-(Octadecyloxy)-2-(pentadecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoic acidGenerator
Chemical FormulaC56H104O5
Average Molecular Weight857.443
Monoisotopic Molecular Weight856.788376449
IUPAC Name(2R)-3-(octadecyloxy)-2-(pentadecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Traditional Name(2R)-3-(octadecyloxy)-2-(pentadecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C56H104O5/c1-4-7-10-13-16-19-22-25-27-29-30-32-35-37-40-43-46-49-55(57)60-53-54(61-56(58)50-47-44-41-38-34-24-21-18-15-12-9-6-3)52-59-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,30,32,54H,4-15,17-18,20-24,26,28-29,31,33-53H2,1-3H3/b19-16-,27-25-,32-30-/t54-/m1/s1
InChI KeyRPDZMFBXFGBIRD-LWFFWPLASA-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
logP10.99ALOGPS
logP20.44ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity267.89 m³·mol⁻¹ChemAxon
Polarizability115.55 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, Positivesplash10-0kw0-0092023050-250e8179e8d17ebd9102View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ug0-0092011200-f8c4a52df86cfd8a714aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w2j-0292002600-2d8efe76c87bc3423458View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-0095003030-2ce0429c512008808643View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0097011000-acf3bef8378231fce88fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-2094000000-7eeb50b7c8c65c7fad7dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0085083090-d2e328fa7a037dd7c2ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-0097023010-c69d853cd598a1fbd941View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-3196001000-3cfc4a3508104a02211eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4160033590-fb06c3eabb6eef88a4a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05i0-9130000710-a2a95b3c073c4ee1bac8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-4396003200-acdc17dd0a0d14d3400bView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053676
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 Compound131764316
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available