Showing metabocard for TG(22:0/22:5(4Z,7Z,10Z,13Z,16Z)/24:0) (BMDB0101003)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-26 01:03:07 UTC
Update Date2020-05-21 16:28:06 UTC
BMDB IDBMDB0101003
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:0/22:5(4Z,7Z,10Z,13Z,16Z)/24:0)
DescriptionTG(22:0/22:5(4Z,7Z,10Z,13Z,16Z)/24:0) 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(22:0/22:5(4Z,7Z,10Z,13Z,16Z)/24:0) is made up of one docosanoyl(R1), one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R2), and one tetracosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Behenoyl-2-osbondoyl-3-lignoceroyl-glycerolHMDB
1-Docosanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-3-tetracosanoyl-glycerolHMDB
TAG(22:0/22:5/24:0)HMDB
TAG(68:5)HMDB
TG(22:0/22:5/24:0)HMDB
TG(68:5)HMDB
Tracylglycerol(22:0/22:5/24:0)HMDB
Tracylglycerol(68:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:0/22:5(4Z,7Z,10Z,13Z,16Z)/24:0)Lipid Annotator
Chemical FormulaC71H128O6
Average Molecular Weight1077.799
Monoisotopic Molecular Weight1076.971091842
IUPAC Name(2S)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(docosanoyloxy)propyl tetracosanoate
Traditional Name(2S)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(docosanoyloxy)propyl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C71H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-40-43-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-44-41-37-33-30-27-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,37,41,47,50,56,59,68H,4-17,19-20,22-26,28-29,31-36,38-40,42-46,48-49,51-55,57-58,60-67H2,1-3H3/b21-18-,30-27-,41-37-,50-47-,59-56-/t68-/m0/s1
InChI KeyGSCKJZUQBUSVGK-MLBWEBPUSA-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
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • 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
logP10.86ALOGPS
logP26.01ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count65ChemAxon
Refractivity338.89 m³·mol⁻¹ChemAxon
Polarizability144.79 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, Positivesplash10-0002-9000000000-b8329c752ecd5ef1779aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-b8329c752ecd5ef1779aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054t-2000000900-e458f084a9b1ef26e879View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00tk-1009000100-c6b8b8149c12c26ae4e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00rj-0009000000-eee52d667fa6867770b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ts-2019000000-d05f5cf91a174adaf188View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-dc8245f8cdcb1d1ec76bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-dc8245f8cdcb1d1ec76bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ujo-4004000900-473391d9ed1b5f81670eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-4f8ba55ac34af3ece627View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-4f8ba55ac34af3ece627View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-4f8ba55ac34af3ece627View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-6009000500-62557c64981a5c064e8bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0699-0009100100-86539372bb4a62acac32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-1009000000-8bb99ce86414df08b6d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9002000202-f3a6d360c8121f741c47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-074i-9005000105-90816c930a7751c413feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0903-2229000011-6d513df46ce2117e051fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-1a1a333f9cb8cd1d94e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-1a1a333f9cb8cd1d94e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054t-2001000900-399a19a52f51fbc98511View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0046807
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131757676
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(22:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0) + Tetracosanoyl-CoA → TG(22:0/22:5(4Z,7Z,10Z,13Z,16Z)/24:0) + Coenzyme Adetails