Showing metabocard for TG(12:0/i-21:0/a-25:0)[rac] (BMDB0077714)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 05:58:46 UTC
Update Date2020-04-22 17:23:32 UTC
BMDB IDBMDB0077714
Secondary Accession Numbers
  • BMDB77714
Metabolite Identification
Common NameTG(12:0/i-21:0/a-25:0)[rac]
DescriptionTG(12:0/i-21:0/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(12:0/i-21:0/a-25:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-dodecanoyl-2-isoheneicosanoyl-3-anteisopentacosanoyl-glycerolLipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(12:0/i-21:0/a-25:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TG(58:0)Lipid Annotator, HMDB
Tracylglycerol(58:0)Lipid Annotator, HMDB
TAG(12:0/i-21:0/a-25:0)Lipid Annotator, HMDB
TG(12:0/i-21:0/a-25:0)[rac]Lipid Annotator
Tracylglycerol(12:0/i-21:0/a-25:0)Lipid Annotator, HMDB
TAG(58:0)Lipid Annotator, HMDB
(2S)-3-(Dodecanoyloxy)-2-[(19-methylicosanoyl)oxy]propyl 22-methyltetracosanoic acidGenerator, HMDB
Chemical FormulaC61H118O6
Average Molecular Weight947.609
Monoisotopic Molecular Weight946.89284152
IUPAC Name(2S)-3-(dodecanoyloxy)-2-[(19-methylicosanoyl)oxy]propyl 22-methyltetracosanoate
Traditional Name(2S)-3-(dodecanoyloxy)-2-[(19-methylicosanoyl)oxy]propyl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C61H118O6/c1-6-8-9-10-11-29-36-41-46-51-59(62)65-54-58(67-61(64)53-48-43-38-33-28-24-20-16-17-21-25-30-34-39-44-49-56(3)4)55-66-60(63)52-47-42-37-32-27-23-19-15-13-12-14-18-22-26-31-35-40-45-50-57(5)7-2/h56-58H,6-55H2,1-5H3/t57?,58-/m0/s1
InChI KeyXNCVUXQEGBTSTE-ISBVVKTBSA-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
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
Polarizability129.95 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, Positivesplash10-03di-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, 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, Positivesplash10-014i-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, Negativesplash10-0002-0305012209-6434bc55cdedd343f9beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-0229100000-f1f83d0cb78989e168c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pc1-2419100000-1f90ef73b2e723df59b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4204011129-fb8df8405ce83c7564b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9118010143-c425918b7de40f47c039View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5829100010-be082e4e57b5f6521a27View 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, Positivesplash10-0ug0-0009009909-ac12c94339f7638ff323View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0096324
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB068110
KNApSAcK IDNot Available
Chemspider ID74860307
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131804496
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available