Showing metabocard for TG(22:0/22:4(7Z,10Z,13Z,16Z)/24:0) (BMDB0100978)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-26 01:00:54 UTC
Update Date2020-05-21 16:28:06 UTC
BMDB IDBMDB0100978
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:0/22:4(7Z,10Z,13Z,16Z)/24:0)
DescriptionTG(22:0/22:4(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(22:0/22:4(7Z,10Z,13Z,16Z)/24:0) is made up of one docosanoyl(R1), one 7Z,10Z,13Z,16Z-docosatetraenoyl(R2), and one tetracosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Behenoyl-2-adrenoyl-3-lignoceroyl-glycerolHMDB
1-Docosanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-tetracosanoyl-glycerolHMDB
TAG(22:0/22:4/24:0)HMDB
TAG(68:4)HMDB
TG(22:0/22:4/24:0)HMDB
TG(68:4)HMDB
Tracylglycerol(22:0/22:4/24:0)HMDB
Tracylglycerol(68:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:0/22:4(7Z,10Z,13Z,16Z)/24:0)Lipid Annotator
Chemical FormulaC71H130O6
Average Molecular Weight1079.815
Monoisotopic Molecular Weight1078.986741906
IUPAC Name(2S)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(docosanoyloxy)propyl tetracosanoate
Traditional Name(2S)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(docosanoyloxy)propyl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C71H130O6/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/h18,21,27,30,37,41,47,50,68H,4-17,19-20,22-26,28-29,31-36,38-40,42-46,48-49,51-67H2,1-3H3/b21-18-,30-27-,41-37-,50-47-/t68-/m0/s1
InChI KeyJQXZGVANSCWIAJ-IQHGZXFUSA-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
logP10.81ALOGPS
logP26.37ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count66ChemAxon
Refractivity337.78 m³·mol⁻¹ChemAxon
Polarizability146.29 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, Positivesplash10-0002-9000000000-de625ff814881e0aaba7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-de625ff814881e0aaba7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01rb-2000000900-735415c264441d6530ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00rb-1009000200-4ba1495454150750591bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00rj-0009000000-4119858d06d5e574cb3cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00rj-2009000000-63bd69641fd7a8514076View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-a291218954a0989b47eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-a291218954a0989b47eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uio-4004000900-e5dcdac46a3f00a91430View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-d7ea502e1bb139d041ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-d7ea502e1bb139d041ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0900000000-d7ea502e1bb139d041ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-7009000600-358d65be78abb382b3bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0699-0009100100-2f26eaaf4a59c5c14feeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap0-1009000000-bd915cfb423b0c3b6286View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-e7d2925044a0cc421cc5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-e7d2925044a0cc421cc5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01rb-2001000900-35c271f741bc75886d5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9003000202-ef212feb36167c99ddfbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9105000217-a6787d18b7d33d40b764View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o1-3219100162-42543a4b2e9accc518c4View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0046782
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 Compound131757651
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(22:0/22:4(7Z,10Z,13Z,16Z)/0:0) + Tetracosanoyl-CoA → TG(22:0/22:4(7Z,10Z,13Z,16Z)/24:0) + Coenzyme Adetails