Showing metabocard for TG(13:0/a-25:0/a-25:0)[rac] (BMDB0080558)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 02:56:55 UTC
Update Date2020-04-22 17:41:31 UTC
BMDB IDBMDB0080558
Secondary Accession Numbers
  • BMDB80558
Metabolite Identification
Common NameTG(13:0/a-25:0/a-25:0)[rac]
DescriptionTG(13:0/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(13:0/a-25:0/a-25:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-animal fats-2-anteisopentacosanoyl-3-anteisopentacosanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(63:0)Lipid Annotator, HMDB
Tracylglycerol(13:0/a-25:0/a-25:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
1-tridecyloyl-2-anteisopentacosanoyl-3-anteisopentacosanoyl-glycerolLipid Annotator, HMDB
TAG(13:0/a-25:0/a-25:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(63:0)Lipid Annotator, HMDB
TAG(63:0)Lipid Annotator, HMDB
TG(13:0/a-25:0/a-25:0)Lipid Annotator, HMDB
TG(13:0/a-25:0/a-25:0)[rac]Lipid Annotator
(2S)-1-[(22-Methyltetracosanoyl)oxy]-3-(tridecanoyloxy)propan-2-yl 22-methyltetracosanoic acidGenerator, HMDB
Chemical FormulaC66H128O6
Average Molecular Weight1017.744
Monoisotopic Molecular Weight1016.971091842
IUPAC Name(2S)-1-[(22-methyltetracosanoyl)oxy]-3-(tridecanoyloxy)propan-2-yl 22-methyltetracosanoate
Traditional Name(2S)-1-[(22-methyltetracosanoyl)oxy]-3-(tridecanoyloxy)propan-2-yl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C66H128O6/c1-6-9-10-11-12-13-36-41-46-51-56-64(67)70-59-63(72-66(69)58-53-48-43-38-33-29-25-21-17-15-19-23-27-31-35-40-45-50-55-62(5)8-3)60-71-65(68)57-52-47-42-37-32-28-24-20-16-14-18-22-26-30-34-39-44-49-54-61(4)7-2/h61-63H,6-60H2,1-5H3/t61?,62?,63-/m0/s1
InChI KeyQYPUFGKCSXFYGL-CALHXSAQSA-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
logP10.57ALOGPS
logP25.28ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count63ChemAxon
Refractivity310.2 m³·mol⁻¹ChemAxon
Polarizability140.5 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, Positivesplash10-000i-9000000000-d1113ca848777ebd2edfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-d1113ca848777ebd2edfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fri-7000009090-10dac4ee6dc37beb670eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-fbf0e902d361892db9c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-fbf0e902d361892db9c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fri-7101009090-f3538d672c06904229b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-a5f600e8e9dfe1799eb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-a5f600e8e9dfe1799eb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-a5f600e8e9dfe1799eb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-01cba8a4d22c6c7cb1daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-01cba8a4d22c6c7cb1daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aio-9009009090-82f5a280804700d97c09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9024205020-dfc4c650ccde3e97b01eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1053902010-01b0369c530cd8f951dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bu0-1259602000-62a98f3121df04f09a01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9101002003-624a7f262731a4d73897View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9004001015-181d64f3b53e64b08095View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06dl-5719410010-989c4151c9be67f5f4b2View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0099168
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB070954
KNApSAcK IDNot Available
Chemspider ID74863130
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131807338
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available