Showing metabocard for TG(i-12:0/i-19:0/a-21:0)[rac] (BMDB0077401)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 05:38:37 UTC
Update Date2020-04-22 17:21:33 UTC
BMDB IDBMDB0077401
Secondary Accession Numbers
  • BMDB77401
Metabolite Identification
Common NameTG(i-12:0/i-19:0/a-21:0)[rac]
DescriptionTG(i-12:0/i-19:0/a-21:0)[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(i-12:0/i-19:0/a-21:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isododecanoyl-2-isononadecanoyl-3-anteisoheneicosanoyl-glycerolLipid Annotator, HMDB
TAG(i-12:0/i-19:0/a-21:0)Lipid Annotator, HMDB
TG(52:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TAG(52:0)Lipid Annotator, HMDB
TG(i-12:0/i-19:0/a-21:0)Lipid Annotator, HMDB
TG(i-12:0/i-19:0/a-21:0)[rac]Lipid Annotator
Tracylglycerol(i-12:0/i-19:0/a-21:0)Lipid Annotator, HMDB
Tracylglycerol(52:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
(2R)-2-[(17-Methyloctadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl 18-methylicosanoic acidGenerator, HMDB
Chemical FormulaC55H106O6
Average Molecular Weight863.447
Monoisotopic Molecular Weight862.798941133
IUPAC Name(2R)-2-[(17-methyloctadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl 18-methylicosanoate
Traditional Name(2R)-2-[(17-methyloctadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl 18-methylicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C55H106O6/c1-7-51(6)43-37-31-24-20-16-12-8-9-13-17-21-25-32-38-44-53(56)59-47-52(48-60-54(57)45-39-33-28-27-30-36-42-50(4)5)61-55(58)46-40-34-26-22-18-14-10-11-15-19-23-29-35-41-49(2)3/h49-52H,7-48H2,1-6H3/t51?,52-/m1/s1
InChI KeyKRVZLTZGBPHTNM-VMIICISDSA-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
logP10.35ALOGPS
logP20.23ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity259.54 m³·mol⁻¹ChemAxon
Polarizability116.74 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, Positivesplash10-001i-0000000090-0b297ecc356d1befc4b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-0b297ecc356d1befc4b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03y0-0000094030-9ab67c28905e544f28a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0314051090-8350c574f7ce02601278View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0149010000-33ed52359098bfce77a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-1349010000-c8279b84907a3f06e80aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-4131022190-b3290c12da980e906ccdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-9341011020-bdf9a112a280b329c0bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-9355001000-d03087001e2f500b62e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-1faf87895f2770b7ee12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-1faf87895f2770b7ee12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bmo-0040090040-8e66a3857863adaf061bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-93d8699dad5e4e368621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-93d8699dad5e4e368621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03y0-0000094030-67299df9d25f22e2e0d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921bView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0096011
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB067797
KNApSAcK IDNot Available
Chemspider ID74859994
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131804183
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available