Showing metabocard for TG(20:5(5Z,8Z,11Z,14Z,17Z)/24:1(15Z)/O-18:0) (BMDB0109406)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 13:02:40 UTC
Update Date2020-04-22 20:20:18 UTC
BMDB IDBMDB0109406
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:5(5Z,8Z,11Z,14Z,17Z)/24:1(15Z)/O-18:0)
DescriptionTG(20:5(5Z,8Z,11Z,14Z,17Z)/24:1(15Z)/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)/24:1(15Z)/O-18:0) is made up of one 5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl(R1), one 15Z-tetracosenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(5Z,8Z,11Z,14Z,17Z-Eicosapentaenoyl)-2-(15Z-tetracosanoyl)-3-octadecanyl-glycerolHMDB
1-Eicosapentaenoyl-2-nervonoyl-3-stearyl-glycerolHMDB
TAG(20:5/24:1/18:0)HMDB
TAG(62:6)HMDB
TG(20:5/24:1/18:0)HMDB
TG(62:6)HMDB
Tracylglycerol(20:5/24:1/18:0)HMDB
Tracylglycerol(62:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:5(5Z,8Z,11Z,14Z,17Z)/24:1(15Z)/o-18:0)Lipid Annotator
(2R)-1-[(5Z,8Z,11Z,14Z,17Z)-Icosa-5,8,11,14,17-pentaenoyloxy]-3-(octadecyloxy)propan-2-yl (15Z)-tetracos-15-enoic acidGenerator
Chemical FormulaC65H116O5
Average Molecular Weight977.638
Monoisotopic Molecular Weight976.882276835
IUPAC Name(2R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(octadecyloxy)propan-2-yl (15Z)-tetracos-15-enoate
Traditional Name(2R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(octadecyloxy)propan-2-yl (15Z)-tetracos-15-enoate
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)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C65H116O5/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-36-38-41-44-47-50-53-56-59-65(67)70-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)62-69-64(66)58-55-52-49-46-43-40-37-35-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-26,28-29,37,40,46,49,63H,4-7,9-10,12-16,18-19,21-24,27,30-36,38-39,41-45,47-48,50-62H2,1-3H3/b11-8-,20-17-,28-25-,29-26-,40-37-,49-46-/t63-/m1/s1
InChI KeyHRTQASCOZLVXQW-IACXXEAUSA-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
logP11.12ALOGPS
logP23.36ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity312.65 m³·mol⁻¹ChemAxon
Polarizability130.75 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, Negativesplash10-0v0r-0059003003-24733b8388c43c23b120View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-0069002000-199a011bf4c57dde840eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uxr-2049000000-56f9f5615c7ab3dd68b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-0069007006-0482aa38ff9ef7592f2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w4s-0089003121-18296827dfc88f9f590bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zgi-0089000142-11ede6b743a0fd2b702aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5003003159-0f329ac129c630182024View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-9028001077-f3f874e541c767b08a0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-1159001020-4db5fb1ca0b68676a231View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00b9-0019107005-c895393c678ba6cc347eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-0019004000-9a17c958fdb9ae705102View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ldi-2029000000-a2d9ac5b7ab4d94cf0f3View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055744
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 Compound131766260
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available