Showing metabocard for TG(24:1(15Z)/20:4(5Z,8Z,11Z,14Z)/O-18:0) (BMDB0106020)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 08:39:41 UTC
Update Date2020-04-22 19:58:51 UTC
BMDB IDBMDB0106020
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:1(15Z)/20:4(5Z,8Z,11Z,14Z)/O-18:0)
DescriptionTG(24:1(15Z)/20:4(5Z,8Z,11Z,14Z)/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(24:1(15Z)/20:4(5Z,8Z,11Z,14Z)/O-18:0) is made up of one 15Z-tetracosenoyl(R1), one 5Z,8Z,11Z,14Z-eicosatetraenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(15Z-Tetracosanoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-octadecanyl-glycerolHMDB
1-Nervonoyl-2-arachidonoyl-3-stearyl-glycerolHMDB
TAG(24:1/20:4/18:0)HMDB
TAG(62:5)HMDB
TG(24:1/20:4/18:0)HMDB
TG(62:5)HMDB
Tracylglycerol(24:1/20:4/18:0)HMDB
Tracylglycerol(62:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(24:1(15Z)/20:4(5Z,8Z,11Z,14Z)/o-18:0)Lipid Annotator
(2R)-2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoyloxy]-3-(octadecyloxy)propyl (15Z)-tetracos-15-enoic acidGenerator
Chemical FormulaC65H118O5
Average Molecular Weight979.654
Monoisotopic Molecular Weight978.8979269
IUPAC Name(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecyloxy)propyl (15Z)-tetracos-15-enoate
Traditional Name(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecyloxy)propyl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C65H118O5/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-36-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2/h17,20,25-26,28-29,38,41,47,50,63H,4-16,18-19,21-24,27,30-37,39-40,42-46,48-49,51-62H2,1-3H3/b20-17-,28-25-,29-26-,41-38-,50-47-/t63-/m1/s1
InChI KeyAMJXJASHSWLYRL-QBAWUMDKSA-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
logP11.08ALOGPS
logP23.72ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count59ChemAxon
Refractivity311.53 m³·mol⁻¹ChemAxon
Polarizability132.19 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, Positivesplash10-01ti-0079008016-7760bdbb8677a2a9c45bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w4s-0097003122-18b4f5f06b3f8ac0de4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pi0-0096100152-2d96e3c9ed9ad3e80b57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016s-0019002002-d1725bc7ed7da7ee52a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0029001000-2729199f2629265fd84bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2049000000-8b3a711908aecb24c33fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fb9-0019014005-57dbc3c61dcebe2e9c8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-11or-0029204000-8255c7966a1a2cc13622View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-1000-3019000000-860a0a89b6cc17030989View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3012003149-cf3cffae84c9204cc3a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9121001183-75fc9f78abc562fd0ef9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-2395102160-438735250d6ec6d9bae7View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0052236
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 Compound131762927
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available