Showing metabocard for TG(24:0/O-18:0/18:1(11Z)) (BMDB0101887)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 02:51:10 UTC
Update Date2020-04-22 19:32:35 UTC
BMDB IDBMDB0101887
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:0/O-18:0/18:1(11Z))
DescriptionTG(24:0/O-18:0/18:1(11Z)) 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/O-18:0/18:1(11Z)) is made up of one tetracosanoyl(R1), one octadecyl(R2), and one 11Z-octadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Lignoceroyl-2-stearyl-3-vaccenoyl-glycerolHMDB
1-Tetracosanoyl-2-octadecanyl-3-(11Z-octadecenoyl)-glycerolHMDB
TAG(24:0/18:0/18:1)HMDB
TAG(60:1)HMDB
TG(24:0/18:0/18:1)HMDB
TG(60:1)HMDB
Tracylglycerol(24:0/18:0/18:1)HMDB
Tracylglycerol(60:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(24:0/o-18:0/18:1(11Z))Lipid Annotator
(2S)-3-[(11Z)-Octadec-11-enoyloxy]-2-(octadecyloxy)propyl tetracosanoic acidGenerator
Chemical FormulaC63H122O5
Average Molecular Weight959.664
Monoisotopic Molecular Weight958.929227028
IUPAC Name(2S)-3-[(11Z)-octadec-11-enoyloxy]-2-(octadecyloxy)propyl tetracosanoate
Traditional Name(2S)-3-[(11Z)-octadec-11-enoyloxy]-2-(octadecyloxy)propyl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C63H122O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-36-39-42-45-48-51-54-57-63(65)68-60-61(66-58-55-52-49-46-43-40-37-29-26-23-20-17-14-11-8-5-2)59-67-62(64)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h21,24,61H,4-20,22-23,25-60H2,1-3H3/b24-21-/t61-/m1/s1
InChI KeyKGEVQMGAUYEWTD-NYINCGHRSA-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
logP10.82ALOGPS
logP24.28ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count61ChemAxon
Refractivity297.86 m³·mol⁻¹ChemAxon
Polarizability133.92 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, Positivesplash10-0pxu-0069036008-00d161da012ac0b1ce31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-0059012231-68023e34fc7a7c3bd5ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v4i-0079001782-186a4db06ff53f81fe35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0cea-0089001103-87ac6081a2e0fb7d15cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02u1-0079000000-f756bf4f1a7cc7479ef1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0159-2089100000-9bd5f80a3ab0c3030b63View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0api-0089033007-2f6bf3541a78a701947dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-0096212000-754c708befe5ce48dc35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0159-2089000000-d683775d2d58a18e1173View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3023025119-b860cdae22a666aab87bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pi0-9433000402-ea8029a32823dcd68e78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pi0-4359100400-ac8f45a35ef6b5fd0d57View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047704
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 Compound131758546
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available