Showing metabocard for TG(16:0/14:0/22:4(7Z,10Z,13Z,16Z)) (BMDB0098551)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 18:39:37 UTC
Update Date2020-04-22 19:11:29 UTC
BMDB IDBMDB0098551
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/14:0/22:4(7Z,10Z,13Z,16Z))
DescriptionTG(16:0/14:0/22:4(7Z,10Z,13Z,16Z)) 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(16:0/14:0/22:4(7Z,10Z,13Z,16Z)) is made up of one hexadecanoyl(R1), one tetradecanoyl(R2), and one 7Z,10Z,13Z,16Z-docosatetraenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TAG(52:4)Lipid Annotator, HMDB
Tracylglycerol(16:0/14:0/22:4)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TAG(16:0/14:0/22:4)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
Tracylglycerol(52:4)Lipid Annotator, HMDB
1-palmitoyl-2-myristoyl-3-adrenoyl-glycerolLipid Annotator, HMDB
TG(52:4)Lipid Annotator, HMDB
TG(16:0/14:0/22:4(7Z,10Z,13Z,16Z))Lipid Annotator
1-hexadecanoyl-2-tetradecanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerolLipid Annotator, HMDB
TG(16:0/14:0/22:4)Lipid Annotator, HMDB
(2S)-3-(Hexadecanoyloxy)-2-(tetradecanoyloxy)propyl (7E,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acidGenerator
Chemical FormulaC55H98O6
Average Molecular Weight855.383
Monoisotopic Molecular Weight854.736340876
IUPAC Name(2S)-3-(hexadecanoyloxy)-2-(tetradecanoyloxy)propyl (10Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name(2S)-3-(hexadecanoyloxy)-2-(tetradecanoyloxy)propyl (10Z,16Z)-docosa-7,10,13,16-tetraenoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])CC([H])=C([H])CCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-34-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-32-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-23-20-17-14-11-8-5-2/h16,19,24-25,27-28,31,34,52H,4-15,17-18,20-23,26,29-30,32-33,35-51H2,1-3H3/b19-16-,25-24-,28-27-,34-31+/t52-/m0/s1
InChI KeyGKCXPSGVKZSTBL-UFDAODTFSA-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
logP10.79ALOGPS
logP19.25ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity264.16 m³·mol⁻¹ChemAxon
Polarizability111.77 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, Positivesplash10-07e1-0094033040-425c20d21ce2d25faad6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-029i-0194011210-ad185cc1e621ed95111bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p9-0493001500-7ed03b6e40e02e2d6335View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bwi-0095002010-c5d016c3122a604ff6b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bu9-0096000000-d03164fea76b583d85afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-2094000000-c27bb4e369b102a6be25View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-336a6e861e77b5821f30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-336a6e861e77b5821f30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000090-336a6e861e77b5821f30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0073031090-506a783f7c7ea8930255View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zir-0095021020-2351aa406311eaec0498View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kai-0093001000-93d5cb36c9fddafb6605View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-59539dfb428f41ddecf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-59539dfb428f41ddecf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ei-0099009090-4c45af07e3d315dbaaafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1220011190-32ef0ecf962d69687819View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05i0-7691010860-360fdd8857c695e5bc1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0706-6690024510-b2a17478194db11d7596View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-41f870198c6bd847264fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-41f870198c6bd847264fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i1-0010094030-3724b826b6bc9ecaff91View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043848
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB100605
KNApSAcK IDNot Available
Chemspider ID74854315
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