Showing metabocard for TG(16:0/20:5(5Z,8Z,11Z,14Z,17Z)/O-18:0) (BMDB0099107)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 21:05:34 UTC
Update Date2020-04-22 19:15:00 UTC
BMDB IDBMDB0099107
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/20:5(5Z,8Z,11Z,14Z,17Z)/O-18:0)
DescriptionTG(16:0/20:5(5Z,8Z,11Z,14Z,17Z)/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(16:0/20:5(5Z,8Z,11Z,14Z,17Z)/O-18:0) is made up of one hexadecanoyl(R1), one 5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hexadecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-octadecanyl-glycerolHMDB
1-Palmitoyl-2-eicosapentaenoyl-3-stearyl-glycerolHMDB
TAG(16:0/20:5/18:0)HMDB
TAG(54:5)HMDB
TG(16:0/20:5/18:0)HMDB
TG(54:5)HMDB
Tracylglycerol(16:0/20:5/18:0)HMDB
Tracylglycerol(54:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:0/20:5(5Z,8Z,11Z,14Z,17Z)/o-18:0)Lipid Annotator
(2R)-1-(Hexadecanoyloxy)-3-(octadecyloxy)propan-2-yl (5Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acidGenerator
Chemical FormulaC57H102O5
Average Molecular Weight867.438
Monoisotopic Molecular Weight866.772726384
IUPAC Name(2R)-1-(hexadecanoyloxy)-3-(octadecyloxy)propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Traditional Name(2R)-1-(hexadecanoyloxy)-3-(octadecyloxy)propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C57H102O5/c1-4-7-10-13-16-19-22-25-27-29-30-33-36-39-42-45-48-51-57(59)62-55(54-61-56(58)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)53-60-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,30,33,39,42,55H,4-6,8-9,11-15,17-18,20-24,26,28-29,31-32,34-38,40-41,43-54H2,1-3H3/b10-7-,19-16-,27-25-,33-30-,42-39-/t55-/m1/s1
InChI KeyVMKQCJKDAJJLNO-SIDHVLSASA-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
logP11.09ALOGPS
logP20.16ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity274.72 m³·mol⁻¹ChemAxon
Polarizability115.07 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, Positivesplash10-014r-0092042040-71152492f01b79d6edb3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-0092011110-4eab125020dfb39ecf60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uds-0090001310-dfb0f2ef6cb400e86e0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pvr-0092021020-9b7c0b28b5216945c618View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0091001000-7767997ae8e95b1c0a3cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2092000000-58c9ca0b81609b3f749aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4010021690-baad5fb55340ce893f59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pi0-7122011920-7097aa55663a216262c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1392010300-b5558b2a6b83194cd747View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-0092072070-51b44c486acdc3e16364View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-0097033010-8b884e009bec6eb0fcc6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbi-2193000000-3ccd7fb73e8e0d0d7ea2View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044584
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 Compound131755635
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available