Showing metabocard for TG(a-21:0/a-25:0/12:0)[rac] (BMDB0070440)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 21:23:36 UTC
Update Date2020-04-22 16:37:12 UTC
BMDB IDBMDB0070440
Secondary Accession Numbers
  • BMDB70440
Metabolite Identification
Common NameTG(a-21:0/a-25:0/12:0)[rac]
DescriptionTG(a-21:0/a-25:0/12:0) 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(a-21:0/a-25:0/12:0) is made up of one 18-methyleicosanoyl(R1), one 22-methyltetracosanoyl(R2), and one dodecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-anteisoheneicosanoyl-2-anteisopentacosanoyl-3-lauroyl-glycerolSMPDB, HMDB
TG(a-21:0/a-25:0/12:0)SMPDB, HMDB
TG(58:0)SMPDB, HMDB
Tag(a-21:0/a-25:0/12:0)SMPDB, HMDB
Tag(58:0)SMPDB, HMDB
Triacylglycerol(a-21:0/a-25:0/12:0)SMPDB, HMDB
Triacylglycerol(58:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-anteisoheneicosanoyl-2-anteisopentacosanoyl-3-dodecanoyl-glycerolLipid Annotator, HMDB
TG(a-21:0/a-25:0/12:0)[rac]Lipid Annotator
Tracylglycerol(a-21:0/a-25:0/12:0)Lipid Annotator, HMDB
Tracylglycerol(58:0)Lipid Annotator, HMDB
Chemical FormulaC61H118O6
Average Molecular Weight947.609
Monoisotopic Molecular Weight946.89284152
IUPAC Name(2R)-1-(dodecanoyloxy)-3-[(18-methylicosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
Traditional Name(2R)-1-(dodecanoyloxy)-3-[(18-methylicosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C61H118O6/c1-6-9-10-11-12-29-36-41-46-51-59(62)65-54-58(55-66-60(63)52-47-42-37-32-27-23-20-19-22-26-31-35-40-45-50-57(5)8-3)67-61(64)53-48-43-38-33-28-24-18-16-14-13-15-17-21-25-30-34-39-44-49-56(4)7-2/h56-58H,6-55H2,1-5H3/t56?,57?,58-/m1/s1
InChI KeyHFOKPESKXROSIR-BJGYFOKHSA-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
logP10.61ALOGPS
logP23.05ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity287.2 m³·mol⁻¹ChemAxon
Polarizability130.03 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, Positivesplash10-03di-0000000009-693682ab11590c174956View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-693682ab11590c174956View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00r2-0000099907-f8febcbc5979e434c1e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0561-0609010001-39c747563302ca312a63View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-055b-0719000000-08353558cb3e572de1beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0561-3519000000-4263d38891e513efe264View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-611126a0c737661fe735View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-611126a0c737661fe735View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00r2-0103099907-a68e49426105e93c0f05View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-3214011129-597430b2a00b7c78428cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-8019020153-4142781b229ec206541dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-3938300010-cf626a0cae1bef3597ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-35ef19e34d99a19c9402View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-35ef19e34d99a19c9402View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000009-35ef19e34d99a19c9402View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0304121209-cde92f9b1c92f768ce20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-0339610101-219e2672d8f1769d5209View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-2519200000-65e643de31c144f0f8f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-47d82628f8f8e7854e3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-47d82628f8f8e7854e3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ul0-0009090909-3309276f47b214e287f9View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0067063
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB039079
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131774551
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available