Showing metabocard for TG(18:0/a-25:0/i-24:0)[rac] (BMDB0090912)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 15:27:02 UTC
Update Date2020-04-22 18:46:54 UTC
BMDB IDBMDB0090912
Secondary Accession Numbers
  • BMDB90912
Metabolite Identification
Common NameTG(18:0/a-25:0/i-24:0)[rac]
DescriptionTG(18:0/a-25:0/i-24:0)[rac] 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. Based on a literature review a significant number of articles have been published on TG(18:0/a-25:0/i-24:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-octadecanoyl-2-anteisopentacosanoyl-3-isotetracosanoyl-glycerolLipid Annotator, HMDB
TG(18:0/a-25:0/i-24:0)[rac]Lipid Annotator
1-stearoyl-2-anteisopentacosanoyl-3-isotetracosanoyl-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(18:0/a-25:0/i-24:0)Lipid Annotator, HMDB
TAG(67:0)Lipid Annotator, HMDB
Tracylglycerol(18:0/a-25:0/i-24:0)Lipid Annotator, HMDB
TG(67:0)Lipid Annotator, HMDB
Tracylglycerol(67:0)Lipid Annotator, HMDB
TAG(18:0/a-25:0/i-24:0)Lipid Annotator, HMDB
(2S)-1-[(22-Methyltricosanoyl)oxy]-3-(octadecanoyloxy)propan-2-yl 22-methyltetracosanoic acidGenerator, HMDB
Chemical FormulaC70H136O6
Average Molecular Weight1073.852
Monoisotopic Molecular Weight1073.033692099
IUPAC Name(2S)-1-[(22-methyltricosanoyl)oxy]-3-(octadecanoyloxy)propan-2-yl 22-methyltetracosanoate
Traditional Name(2S)-1-[(22-methyltricosanoyl)oxy]-3-(octadecanoyloxy)propan-2-yl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C70H136O6/c1-6-8-9-10-11-12-13-14-23-30-35-40-45-50-55-60-68(71)74-63-67(64-75-69(72)61-56-51-46-41-36-31-26-21-17-15-19-24-28-33-38-43-48-53-58-65(3)4)76-70(73)62-57-52-47-42-37-32-27-22-18-16-20-25-29-34-39-44-49-54-59-66(5)7-2/h65-67H,6-64H2,1-5H3/t66?,67-/m0/s1
InChI KeyHVMKEECOFWANMQ-VCOVODAVSA-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
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell 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
logP10.42ALOGPS
logP27.06ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count67ChemAxon
Refractivity328.6 m³·mol⁻¹ChemAxon
Polarizability149.28 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, Positivesplash10-0006-9000000000-557f2820fa1b365a8f01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-557f2820fa1b365a8f01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059f-3000004900-e31615908fb858f53223View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-1fffd3f03db788ff3004View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-1fffd3f03db788ff3004View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0068-9009009900-e23bd4fe5981b5f47679View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9034102400-d2a1db65d22cb247cd1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-1039601100-cb4759b97f51a1a62fb9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05o0-2049301000-b4a4d1e09daf19e4e6ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xr-9013001101-0eadb92f44750baa1e3aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06dr-9005000103-c2a15067846fab51d558View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-6529400001-edb2a149d262a6ff1f4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-3275a126f737b3177250View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-3275a126f737b3177250View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059f-3001004900-025d26783015252034bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-27579357d06eb4894f1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-27579357d06eb4894f1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-27579357d06eb4894f1dView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0109532
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB081351
KNApSAcK IDNot Available
Chemspider ID74873412
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131817610
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available