Showing metabocard for TG(i-20:0/12:0/12:0) (BMDB0067355)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 19:15:04 UTC
Update Date2020-05-21 16:29:21 UTC
BMDB IDBMDB0067355
Secondary Accession Numbers
  • BMDB67355
Metabolite Identification
Common NameTG(i-20:0/12:0/12:0)
DescriptionTG(i-20:0/12:0/12:0) 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-20:0/12:0/12:0) is made up of one 18-methylnonadecanoyl(R1), one dodecanoyl(R2), and one dodecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoeicosanoyl-2-lauroyl-3-lauroyl-glycerolSMPDB, HMDB
TG(i-20:0/12:0/12:0)SMPDB
TG(44:0)SMPDB, HMDB
Tag(i-20:0/12:0/12:0)SMPDB, HMDB
Tag(44:0)SMPDB, HMDB
Triacylglycerol(i-20:0/12:0/12:0)SMPDB, HMDB
Triacylglycerol(44:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-isoeicosanoyl-2-dodecanoyl-3-dodecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(44:0)Lipid Annotator, HMDB
Tracylglycerol(i-20:0/12:0/12:0)Lipid Annotator, HMDB
Chemical FormulaC47H90O6
Average Molecular Weight751.231
Monoisotopic Molecular Weight750.673740618
IUPAC Name(2R)-2,3-bis(dodecanoyloxy)propyl 18-methylnonadecanoate
Traditional Name(2R)-2,3-bis(dodecanoyloxy)propyl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C47H90O6/c1-5-7-9-11-13-21-26-30-34-38-45(48)51-41-44(53-47(50)40-36-32-28-22-14-12-10-8-6-2)42-52-46(49)39-35-31-27-24-20-18-16-15-17-19-23-25-29-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m1/s1
InChI KeyIYXQYKDGYUZOII-USYZEHPZSA-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
logP10.29ALOGPS
logP16.99ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity222.83 m³·mol⁻¹ChemAxon
Polarizability100.36 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, Positivesplash10-014i-0000000900-9f92ed63872ff1906648View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-9f92ed63872ff1906648View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-0000990700-f9df8d0db83a9fce0408View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0944030200-669b5bbae8ab70a62703View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ot-0955010000-87bb61b3df9515ce277cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ot-3933000000-0d84aff67dad39b591eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0323150900-9f69942997695df8463cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004s-0393120100-89301e2da83026957a11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01r2-1954020000-42173f02667b70a86b36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000900-396f0aa897904e4bc62cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-396f0aa897904e4bc62cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-0110990700-357d21c69e350f2af928View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000900-74e2e9ce308583532d2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000900-74e2e9ce308583532d2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-0009090900-d830b5a036f8f404aee3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3110021900-7e1302d17b92e5dca047View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kai-8620139400-3ea2579186c92bfe290aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0540-4972001000-a35eb7e407872565a81fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000900-cfb2a1044af746aa90d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000900-cfb2a1044af746aa90d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000900-cfb2a1044af746aa90d5View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0063974
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB036010
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131771613
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-20:0/12:0/0:0) + Lauroyl-CoA → TG(i-20:0/12:0/12:0) + Coenzyme Adetails