Showing metabocard for TG(16:0/a-25:0/a-25:0)[rac] (BMDB0086574)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 10:38:25 UTC
Update Date2020-04-22 18:19:31 UTC
BMDB IDBMDB0086574
Secondary Accession Numbers
  • BMDB86574
Metabolite Identification
Common NameTG(16:0/a-25:0/a-25:0)[rac]
DescriptionTG(16:0/a-25:0/a-25:0)[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(16:0/a-25:0/a-25:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-hexadecanoyl-2-anteisopentacosanoyl-3-anteisopentacosanoyl-glycerolLipid Annotator, HMDB
TG(16:0/a-25:0/a-25:0)[rac]Lipid Annotator
TriacylglycerolLipid Annotator, HMDB
TG(16:0/a-25:0/a-25:0)Lipid Annotator, HMDB
Tracylglycerol(16:0/a-25:0/a-25:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(66:0)Lipid Annotator, HMDB
Tracylglycerol(66:0)Lipid Annotator, HMDB
1-palmitoyl-2-anteisopentacosanoyl-3-anteisopentacosanoyl-glycerolLipid Annotator, HMDB
TAG(66:0)Lipid Annotator, HMDB
TAG(16:0/a-25:0/a-25:0)Lipid Annotator, HMDB
(2S)-1-(Hexadecanoyloxy)-3-[(22-methyltetracosanoyl)oxy]propan-2-yl 22-methyltetracosanoic acidGenerator, HMDB
Chemical FormulaC69H134O6
Average Molecular Weight1059.825
Monoisotopic Molecular Weight1059.018042035
IUPAC Name(2S)-1-(hexadecanoyloxy)-3-[(22-methyltetracosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
Traditional Name(2S)-1-(hexadecanoyloxy)-3-[(22-methyltetracosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C69H134O6/c1-6-9-10-11-12-13-14-27-34-39-44-49-54-59-67(70)73-62-66(75-69(72)61-56-51-46-41-36-31-26-22-18-16-20-24-29-33-38-43-48-53-58-65(5)8-3)63-74-68(71)60-55-50-45-40-35-30-25-21-17-15-19-23-28-32-37-42-47-52-57-64(4)7-2/h64-66H,6-63H2,1-5H3/t64?,65?,66-/m0/s1
InChI KeyFMXOGEIPJJPFBB-ASLHCBRXSA-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
logP10.53ALOGPS
logP26.61ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count66ChemAxon
Refractivity324 m³·mol⁻¹ChemAxon
Polarizability146.95 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, Positivesplash10-004i-9000000000-7f3d062e71ae22a2aba2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-7f3d062e71ae22a2aba2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0h00-7000009090-9fad7e88e6db342c387eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-f825963b1cd65575345cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-f825963b1cd65575345cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bb0-9009009090-ce6d1cb2f9317f3fe7c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9033204010-e00dd992ee2aa8af236bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1063902010-5e97d238211bfbfe0c61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2079603000-98c153e0b4ed4fe6dc68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9101002001-67d11ee533c8434a5d96View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avu-9003001004-5033bf4f1d7a0499f564View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06dl-4439400000-c358975942db04786687View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-5313733164bffdbd0d02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-5313733164bffdbd0d02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0h00-7011009090-7df1a6b18abe22a27163View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-cf3814f31bb22cd6fd32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-cf3814f31bb22cd6fd32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-cf3814f31bb22cd6fd32View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0105192
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB077015
KNApSAcK IDNot Available
Chemspider ID74869116
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131813323
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available