Showing metabocard for TG(24:0/22:5(7Z,10Z,13Z,16Z,19Z)/O-18:0) (BMDB0101859)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 02:15:10 UTC
Update Date2020-04-22 19:32:24 UTC
BMDB IDBMDB0101859
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:0/22:5(7Z,10Z,13Z,16Z,19Z)/O-18:0)
DescriptionTG(24:0/22:5(7Z,10Z,13Z,16Z,19Z)/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(24:0/22:5(7Z,10Z,13Z,16Z,19Z)/O-18:0) is made up of one tetracosanoyl(R1), one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Lignoceroyl-2-docosapentaenoyl-3-stearyl-glycerolHMDB
1-Tetracosanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-3-octadecanyl-glycerolHMDB
TAG(24:0/22:5/18:0)HMDB
TAG(64:5)HMDB
TG(24:0/22:5/18:0)HMDB
TG(64:5)HMDB
Tracylglycerol(24:0/22:5/18:0)HMDB
Tracylglycerol(64:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(24:0/22:5(7Z,10Z,13Z,16Z,19Z)/o-18:0)Lipid Annotator
(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoyloxy]-3-(octadecyloxy)propyl tetracosanoic acidGenerator
Chemical FormulaC67H122O5
Average Molecular Weight1007.708
Monoisotopic Molecular Weight1006.929227028
IUPAC Name(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(octadecyloxy)propyl tetracosanoate
Traditional Name(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(octadecyloxy)propyl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C67H122O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-37-39-42-45-48-51-54-57-60-66(68)71-64-65(63-70-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)72-67(69)61-58-55-52-49-46-43-40-38-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,35,38,43,46,65H,4-7,9-10,12-16,18-19,21-25,27-28,30-34,36-37,39-42,44-45,47-64H2,1-3H3/b11-8-,20-17-,29-26-,38-35-,46-43-/t65-/m1/s1
InChI KeyNWTOBXGBCAMQSI-BUZSUSTKSA-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
logP11.05ALOGPS
logP24.61ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count61ChemAxon
Refractivity320.73 m³·mol⁻¹ChemAxon
Polarizability136.21 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, Negativesplash10-0691-2009002000-1a085c11600c1931f698View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0019001000-eb0b14568fc7e671756fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2029000000-59f31e7fff653fe86045View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-1170-2029005001-82c470131251e77293d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w29-0059002012-2faf001fe749b4d75110View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0089100043-bc3273d6ce4586a7569bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ar0-6019008000-87cbff48576dbb7f566bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0690-1009104000-1e0f4c72af71fbda675dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07xr-2019000000-8e0d5ea39c41cce3ee14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9002002114-f66007c5beb582dc83a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05ar-9117001147-1c742a0fd840c164dce0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03yi-1129001010-e5292fac70c5fee5e6b4View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047676
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 Compound131758518
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available