Showing metabocard for TG(19:0/i-22:0/18:0) (BMDB0067743)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 19:25:10 UTC
Update Date2020-05-21 16:29:17 UTC
BMDB IDBMDB0067743
Secondary Accession Numbers
  • BMDB67743
Metabolite Identification
Common NameTG(19:0/i-22:0/18:0)
DescriptionTG(19:0/i-22:0/18:0) 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(19:0/i-22:0/18:0) is made up of one nonadecanoyl(R1), one 20-methylheneicosanoyl(R2), and one octadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-nonadecyloyl-2-isodocosanoyl-3-stearoyl-glycerolSMPDB, HMDB
TG(19:0/i-22:0/18:0)SMPDB
TG(59:0)SMPDB, HMDB
Tag(19:0/i-22:0/18:0)SMPDB, HMDB
Tag(59:0)SMPDB, HMDB
Triacylglycerol(19:0/i-22:0/18:0)SMPDB, HMDB
Triacylglycerol(59:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-nonadecanoyl-2-isodocosanoyl-3-octadecanoyl-glycerolLipid Annotator, HMDB
1-nonadecanoyl-2-isodocosanoyl-3-stearoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(19:0/i-22:0/18:0)Lipid Annotator, HMDB
Tracylglycerol(59:0)Lipid Annotator, HMDB
Chemical FormulaC62H120O6
Average Molecular Weight961.636
Monoisotopic Molecular Weight960.908491584
IUPAC Name(2R)-1-(nonadecanoyloxy)-3-(octadecanoyloxy)propan-2-yl 20-methylhenicosanoate
Traditional Name(2R)-1-(nonadecanoyloxy)-3-(octadecanoyloxy)propan-2-yl 20-methylhenicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C62H120O6/c1-5-7-9-11-13-15-17-19-21-26-30-34-38-42-46-50-54-61(64)67-57-59(56-66-60(63)53-49-45-41-37-33-29-24-20-18-16-14-12-10-8-6-2)68-62(65)55-51-47-43-39-35-31-27-23-22-25-28-32-36-40-44-48-52-58(3)4/h58-59H,5-57H2,1-4H3/t59-/m1/s1
InChI KeyBDPHWBWXJYKCBL-OBEXFZABSA-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
logP23.66ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count60ChemAxon
Refractivity291.85 m³·mol⁻¹ChemAxon
Polarizability132.49 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, Positivesplash10-004i-0000000009-16edc538edaa0fef16ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-16edc538edaa0fef16ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03mi-0000009002-46c19c6fce8fa32bc57bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-017s-0091002001-2f5216b80d3fed8450f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00nb-0091000000-0228b533a904a7c9672eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00nk-2092000000-bcfb81bac92c7c5bf474View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0063006009-0497bff9e67fd62c363cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01c0-0039002000-b5068bc9b4bc9441c2e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05oa-2089001000-60e4d248c68965f61170View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03k9-6124004029-3910ada0347d7f0886ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9114002021-8dd150c21552b1ab3d2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-5329000010-e6ed036d38dc3b62227fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-6bde2496a564c575e216View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-6bde2496a564c575e216View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bf0-0004009004-680f16744cf9f6a57897View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-7aa616fed3a1ab9e2770View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-7aa616fed3a1ab9e2770View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000009-7aa616fed3a1ab9e2770View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-2ce8b7f7952e23ec61fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-2ce8b7f7952e23ec61fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03mi-0010009002-d78838f0a44a04527896View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0064362
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB036394
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131771991
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(19:0/i-22:0/0:0) + Stearoyl-CoA → TG(19:0/i-22:0/18:0) + Coenzyme Adetails