Showing metabocard for TG(i-19:0/i-21:0/12:0) (BMDB0067842)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 19:27:35 UTC
Update Date2020-05-21 16:29:20 UTC
BMDB IDBMDB0067842
Secondary Accession Numbers
  • BMDB67842
Metabolite Identification
Common NameTG(i-19:0/i-21:0/12:0)
DescriptionTG(i-19:0/i-21:0/12:0) 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(i-19:0/i-21:0/12:0) is made up of one 17-methyloctadecanoyl(R1), one 19-methyleicosanoyl(R2), and one dodecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isononadecanoyl-2-isoheneicosanoyl-3-lauroyl-glycerolSMPDB, HMDB
TG(i-19:0/i-21:0/12:0)SMPDB
TG(52:0)SMPDB, HMDB
Tag(i-19:0/i-21:0/12:0)SMPDB, HMDB
Tag(52:0)SMPDB, HMDB
Triacylglycerol(i-19:0/i-21:0/12:0)SMPDB, HMDB
Triacylglycerol(52:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-isononadecanoyl-2-isoheneicosanoyl-3-dodecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(i-19:0/i-21:0/12:0)Lipid Annotator, HMDB
Tracylglycerol(52:0)Lipid Annotator, HMDB
Chemical FormulaC55H106O6
Average Molecular Weight863.447
Monoisotopic Molecular Weight862.798941133
IUPAC Name(2R)-1-(dodecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 19-methylicosanoate
Traditional Name(2R)-1-(dodecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 19-methylicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C55H106O6/c1-6-7-8-9-10-23-30-35-40-45-53(56)59-48-52(49-60-54(57)46-41-36-31-26-21-18-14-16-20-25-29-34-39-44-51(4)5)61-55(58)47-42-37-32-27-22-17-13-11-12-15-19-24-28-33-38-43-50(2)3/h50-52H,6-49H2,1-5H3/t52-/m1/s1
InChI KeyKCOZOBKRAUNDCR-OIVUAWODSA-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
logP10.44ALOGPS
logP20.39ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity259.59 m³·mol⁻¹ChemAxon
Polarizability117.35 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, Positivesplash10-001i-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, Negativesplash10-002b-0893030020-47aa9a8050d88de23385View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0892010000-0593778808462b115c35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-4794000000-12bcbe1bd3cec752113eView 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, Positivesplash10-014i-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, Positivesplash10-066u-0009099090-3e6b79f037cbc7c751e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-5213021090-b1851f191e4436920ff1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9126111240-81f142c0945b1f76b3f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-6928000100-2b8c1435a9063b419804View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0333042090-b38eab82076c23371910View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-0239011000-3ebd9467a7fc931af1dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054k-2559000000-76285c28b86c1f110ca3View 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 IDHMDB0064461
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB036493
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131772087
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Diacylglycerol O-acyltransferase 1
General function:
Not Available
Specific function:
Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. In contrast to DGAT2 it is not essential for survival. May be involved in VLDL (very low density lipoprotein) assembly. Functions as the major acyl-CoA retinol acyltransferase (ARAT) in the skin, where it acts to maintain retinoid homeostasis and prevent retinoid toxicity leading to skin and hair disorders. In liver, plays a role in esterifying exogenous fatty acids to glycerol.
Gene Name:
DGAT1
Uniprot ID:
Q8MK44
Molecular weight:
55602.0
Reactions
DG(i-19:0/i-21:0/0:0) + Lauroyl-CoA → TG(i-19:0/i-21:0/12:0) + Coenzyme Adetails