Showing metabocard for TG(24:1(15Z)/24:1(15Z)/24:1(15Z)) (BMDB0105925)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 08:32:07 UTC
Update Date2020-04-22 19:58:13 UTC
BMDB IDBMDB0105925
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:1(15Z)/24:1(15Z)/24:1(15Z))
DescriptionTG(24:1(15Z)/24:1(15Z)/24:1(15Z)) 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)/24:1(15Z)/24:1(15Z)) is made up of one 15Z-tetracosenoyl(R1), one 15Z-tetracosenoyl(R2), and one 15Z-tetracosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TAG(72:3)HMDB
TG(24:1/24:1/24:1)HMDB
TriacylglycerolHMDB
Tracylglycerol(72:3)HMDB
Tracylglycerol(24:1/24:1/24:1)HMDB
TriglycerideHMDB
1-Nervonoyl-2-nervonoyl-3-nervonoyl-glycerolHMDB
TAG(24:1/24:1/24:1)HMDB
1-(15Z-Tetracosanoyl)-2-(15Z-tetracosanoyl)-3-(15Z-tetracosanoyl)-glycerolHMDB
TG(72:3)HMDB
TG(24:1(15Z)/24:1(15Z)/24:1(15Z))Lipid Annotator
Chemical FormulaC75H140O6
Average Molecular Weight1137.9105
Monoisotopic Molecular Weight1137.064992212
IUPAC Name1,3-bis[(15Z)-tetracos-15-enoyloxy]propan-2-yl (15Z)-tetracos-15-enoate
Traditional Name1,3-bis[(15Z)-tetracos-15-enoyloxy]propan-2-yl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C75H140O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-73(76)79-70-72(81-75(78)69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)71-80-74(77)68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,72H,4-24,31-71H2,1-3H3/b28-25-,29-26-,30-27-
InChI KeyKOBUHTMAMVEYSR-IUPFWZBJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • 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
  • Adiposome
  • 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
logP10.6ALOGPS
logP28.51ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count71ChemAxon
Refractivity355.06 m³·mol⁻¹ChemAxon
Polarizability155.6 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, Positivesplash10-0a4i-0900000000-2c3749d04e4d369327d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-2c3749d04e4d369327d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-0700000900-0e5bb54114ea59e78904View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-4901000502-1345adb7b24fbc6ed028View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fs-9505000704-0f14d205b7ab55c1fc3cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-2209300201-bce640a2d439844fb1f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-3774693ecbc8a6d48354View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-3774693ecbc8a6d48354View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-0701000900-da85a3d02f02692a8fb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-e0e9ef1c0a49d02a77d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-e0e9ef1c0a49d02a77d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0900000000-e0e9ef1c0a49d02a77d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-44c335a91313fe5d471dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-44c335a91313fe5d471dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00i6-0909000900-7fd6f0bb3a33a88bb06aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-0807200900-60e24a95db9a57be0863View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-0009500200-b8ad44c2bc96d8b6e624View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-1009200100-daade6953f7023f520b4View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0052141
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 Compound16220022
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available