Showing metabocard for TG(24:1(15Z)/15:0/O-18:0) (BMDB0105732)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 08:17:54 UTC
Update Date2020-04-22 19:56:56 UTC
BMDB IDBMDB0105732
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:1(15Z)/15:0/O-18:0)
DescriptionTG(24:1(15Z)/15:0/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)/15:0/O-18:0) is made up of one 15Z-tetracosenoyl(R1), one pentadecanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(15Z-Tetracosanoyl)-2-pentadecanoyl-3-octadecanyl-glycerolHMDB
1-Nervonoyl-2-pentadecanoyl-3-stearyl-glycerolHMDB
TAG(24:1/15:0/18:0)HMDB
TAG(57:1)HMDB
TG(24:1/15:0/18:0)HMDB
TG(57:1)HMDB
Tracylglycerol(24:1/15:0/18:0)HMDB
Tracylglycerol(57:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(24:1(15Z)/15:0/o-18:0)Lipid Annotator
(2R)-3-(Octadecyloxy)-2-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoic acidGenerator
Chemical FormulaC60H116O5
Average Molecular Weight917.583
Monoisotopic Molecular Weight916.882276835
IUPAC Name(2R)-3-(octadecyloxy)-2-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate
Traditional Name(2R)-3-(octadecyloxy)-2-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C60H116O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-36-39-41-44-47-50-53-59(61)64-57-58(65-60(62)54-51-48-45-42-38-24-21-18-15-12-9-6-3)56-63-55-52-49-46-43-40-37-35-28-26-23-20-17-14-11-8-5-2/h25,27,58H,4-24,26,28-57H2,1-3H3/b27-25-/t58-/m1/s1
InChI KeyKTKPUKHMTCFBAX-WUVGZWILSA-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
logP10.85ALOGPS
logP22.94ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity284.06 m³·mol⁻¹ChemAxon
Polarizability126.93 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, Positivesplash10-0fvj-0098036034-217824a6b280f427ed3fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fba-0089013240-17c9b322fd99b322d6a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-0249100550-59c3ef59b52d4be86bd4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0049003002-d58f3eebb6ad135621dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-0039011000-69a956b2d55bf95774ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-3189000000-c1d22d2d3ba0f5d9d197View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-016r-5162025119-cf0deb041ca03e100fb9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05i0-9221001330-72b8626af14c5fb267e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4m-9576402200-7e7e5cf85748af340a1bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0044023009-b3eb1fa05ee56e00b9abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0098133001-290bc95af0b905c23894View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-1097002000-a0ca6a521c367e6f2a05View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051948
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 Compound131762640
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available