Showing metabocard for TG(20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z)/O-18:0) (BMDB0109381)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 12:58:35 UTC
Update Date2020-04-22 20:20:09 UTC
BMDB IDBMDB0109381
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z)/O-18:0)
DescriptionTG(20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z)/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(20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z)/O-18:0) is made up of one 5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl(R1), one 9Z-tetradecenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(5Z,8Z,11Z,14Z,17Z-Eicosapentaenoyl)-2-(9Z-tetradecenoyl)-3-octadecanyl-glycerolHMDB
1-Eicosapentaenoyl-2-myristoleoyl-3-stearyl-glycerolHMDB
TAG(20:5/14:1/18:0)HMDB
TAG(52:6)HMDB
TG(20:5/14:1/18:0)HMDB
TG(52:6)HMDB
Tracylglycerol(20:5/14:1/18:0)HMDB
Tracylglycerol(52:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z)/o-18:0)Lipid Annotator
(2R)-3-(Octadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (5Z,8Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acidGenerator
Chemical FormulaC55H96O5
Average Molecular Weight837.368
Monoisotopic Molecular Weight836.725776191
IUPAC Name(2R)-3-(octadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Traditional Name(2R)-3-(octadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCC
InChI Identifier
InChI=1S/C55H96O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-36-39-42-45-48-54(56)59-52-53(60-55(57)49-46-43-40-37-33-21-18-15-12-9-6-3)51-58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24,26,29,31,36,39,53H,4-6,8-9,11-14,17,20-23,25,27-28,30,32-35,37-38,40-52H2,1-3H3/b10-7-,18-15-,19-16-,26-24-,31-29-,39-36-/t53-/m1/s1
InChI KeyXYWSEPPJRISIMF-MOMZJLQQSA-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
logP10.95ALOGPS
logP18.91ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity266.64 m³·mol⁻¹ChemAxon
Polarizability109.51 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, Positivesplash10-000i-0092023040-ec641acab92aec13609dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0m0i-0192011200-0c515409e45809801a20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ug3-0192002600-c5b851ea8e83892f9b67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zj0-0094012030-d673f24ab81a5c16203bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-0097011000-8c05f573bb798bcbd3b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zir-2094000000-c100be0a9ddf6c59c7bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f80-0097072070-b35eec9fc3a6e3564e02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-0098023010-d405849017c6fcf5d047View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-2193000000-a953614c2ab4dc571837View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-5220022970-5f1d64eb0da59f6f4212View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pvr-5130000900-14b4e720f6eadb444c62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1191011100-f69aa63e51a55ab4a0c9View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055716
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 Compound131766235
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available