Showing metabocard for TG(15:0/22:2(13Z,16Z)/24:0) (BMDB0098276)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-25 18:16:25 UTC
Update Date2020-05-21 16:27:36 UTC
BMDB IDBMDB0098276
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/22:2(13Z,16Z)/24:0)
DescriptionTG(15:0/22:2(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(15:0/22:2(13Z,16Z)/24:0) is made up of one pentadecanoyl(R1), one 13Z,16Z-docosadienoyl(R2), and one tetracosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-(13Z,16Z-docosadienoyl)-3-tetracosanoyl-glycerolHMDB
1-Pentadecanoyl-2-docosadienoyl-3-lignoceroyl-glycerolHMDB
TAG(15:0/22:2/24:0)HMDB
TAG(61:2)HMDB
TG(15:0/22:2/24:0)HMDB
TG(61:2)HMDB
Tracylglycerol(15:0/22:2/24:0)HMDB
Tracylglycerol(61:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/22:2(13Z,16Z)/24:0)Lipid Annotator
Chemical FormulaC64H120O6
Average Molecular Weight985.658
Monoisotopic Molecular Weight984.908491584
IUPAC Name(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-(pentadecanoyloxy)propyl tetracosanoate
Traditional Name(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-(pentadecanoyloxy)propyl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCCCC(=O)O[C@@]([H])(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C64H120O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-35-37-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-38-36-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,61H,4-16,18-19,21-25,27,29-60H2,1-3H3/b20-17-,28-26-/t61-/m0/s1
InChI KeyWQIXKFUOAISXFG-KMGTXCEMSA-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
logP10.75ALOGPS
logP23.98ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count61ChemAxon
Refractivity303.34 m³·mol⁻¹ChemAxon
Polarizability133.6 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, Positivesplash10-0udi-9000000000-9961ea80c44ce401d22eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-9961ea80c44ce401d22eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014z-0000009403-47444f15d3c193cb91faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01bd-0069002001-9f1df00e9ee1e2bf8e1fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01bd-0079000000-26b8f1f14722d481db8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01bc-3159000000-24c2995cadf9d6dfd9bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-07b8c65b59ae6c8419eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-07b8c65b59ae6c8419eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ui8-0009009909-c761c7b324aa6f60a59cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-4003002129-43f5d0051ad503e30f56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9007000023-f8e574ce348354231991View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-3219210000-8e6c6cab11781b1a909fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-34a11a21d4344447cf12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-34a11a21d4344447cf12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014v-0001009403-802992a97c96ae8b221bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0045004209-92eb7ca3788e80cc9b6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02tc-0059101000-5ff2a7273522bf410ef4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07vl-1049000000-8e387acb277859aac754View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-82ab0b21dcfd5dcf4b70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-82ab0b21dcfd5dcf4b70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-82ab0b21dcfd5dcf4b70View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043545
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 Compound131754665
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(15:0/22:2(13Z,16Z)/0:0) + Tetracosanoyl-CoA → TG(15:0/22:2(13Z,16Z)/24:0) + Coenzyme Adetails