Showing metabocard for TG(14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/O-18:0) (BMDB0097790)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:36:45 UTC
Update Date2020-04-22 19:06:40 UTC
BMDB IDBMDB0097790
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/O-18:0)
DescriptionTG(14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/O-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(14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/O-18:0) is made up of one tetradecanoyl(R1), one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-docosahexaenoyl-3-stearyl-glycerolHMDB
1-Tetradecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-octadecanyl-glycerolHMDB
TAG(14:0/22:6/18:0)HMDB
TAG(54:6)HMDB
TG(14:0/22:6/18:0)HMDB
TG(54:6)HMDB
Tracylglycerol(14:0/22:6/18:0)HMDB
Tracylglycerol(54:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/o-18:0)Lipid Annotator
(2R)-1-(Octadecyloxy)-3-(tetradecanoyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acidGenerator
Chemical FormulaC57H100O5
Average Molecular Weight865.422
Monoisotopic Molecular Weight864.75707632
IUPAC Name(2R)-1-(octadecyloxy)-3-(tetradecanoyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2R)-1-(octadecyloxy)-3-(tetradecanoyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C57H100O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-36-39-42-45-48-51-57(59)62-55(54-61-56(58)50-47-44-41-38-35-21-18-15-12-9-6-3)53-60-52-49-46-43-40-37-34-32-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,29-30,33,36,42,45,55H,4-6,8-9,11-15,17-18,20-23,25,27-28,31-32,34-35,37-41,43-44,46-54H2,1-3H3/b10-7-,19-16-,26-24-,30-29-,36-33-,45-42-/t55-/m1/s1
InChI KeyJBTUSTWNNZGYQG-ZGPGMLSXSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentAlkyldiacylglycerols
Alternative Parents
Substituents
  • Alkyldiacylglycerol
  • Glycerol ether
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • 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
  • 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
logP11.06ALOGPS
logP19.8ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity275.84 m³·mol⁻¹ChemAxon
Polarizability113.76 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, Positivesplash10-03y0-0089064070-ebbb763e34d8347d1c69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ik9-0195021210-cd1a7fbe44e3a83d8576View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0wn9-0292001310-48921656fbce5c440196View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0093021020-9893f9a6e532bcfed5dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0092001000-4a070aea842114204a69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-2095000000-2a13204cce292f9beeadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03g0-0083075090-13ad8632228dfa6054f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0550-0097033010-9645d83797b39a82adcaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-2198000000-72fee60a35ea10be8659View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4011022790-db01a055755f2d37e5c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-5013010930-93268f5c4f6511083e87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03gi-0179020400-e0eb7eee7d1b96fee9beView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042930
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available