Showing metabocard for TG(14:0/22:5(4Z,7Z,10Z,13Z,16Z)/20:2n6) (BMDB0097609)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:21:58 UTC
Update Date2020-04-22 19:05:32 UTC
BMDB IDBMDB0097609
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/22:5(4Z,7Z,10Z,13Z,16Z)/20:2n6)
DescriptionTG(14:0/22:5(4Z,7Z,10Z,13Z,16Z)/20:2n6) 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(14:0/22:5(4Z,7Z,10Z,13Z,16Z)/20:2n6) is made up of one tetradecanoyl(R1), one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TAG(14:0/22:5/20:2w6)Lipid Annotator, HMDB
TG(56:7)Lipid Annotator, HMDB
TAG(14:0/22:5/20:2n6)Lipid Annotator, HMDB
Tracylglycerol(14:0/22:5/20:2n6)Lipid Annotator, HMDB
Tracylglycerol(14:0/22:5/20:2)Lipid Annotator, HMDB
Tracylglycerol(14:0/22:5/20:2w6)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(14:0/22:5/20:2)Lipid Annotator, HMDB
TG(14:0/22:5(4Z,7Z,10Z,13Z,16Z)/20:2n6)Lipid Annotator
TAG(56:7)Lipid Annotator, HMDB
Tracylglycerol(56:7)Lipid Annotator, HMDB
TG(14:0/22:5/20:2n6)Lipid Annotator, HMDB
1-myristoyl-2-osbondoyl-3-eicosadienoyl-glycerolLipid Annotator, HMDB
TAG(14:0/22:5/20:2)Lipid Annotator, HMDB
TG(14:0/22:5/20:2w6)Lipid Annotator, HMDB
1-tetradecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-3-(11Z,14Z-eicosadienoyl)-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
(2S)-1-[(11Z,14Z)-Icosa-11,14-dienoyloxy]-3-(tetradecanoyloxy)propan-2-yl (4Z,7Z,10E,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acidGenerator
Chemical FormulaC59H100O6
Average Molecular Weight905.443
Monoisotopic Molecular Weight904.75199094
IUPAC Name(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(tetradecanoyloxy)propan-2-yl (4Z,7Z,13Z)-docosa-4,7,10,13,16-pentaenoate
Traditional Name(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(tetradecanoyloxy)propan-2-yl (4Z,7Z,13Z)-docosa-4,7,10,13,16-pentaenoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CC\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])CC([H])=C([H])CCCCC
InChI Identifier
InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-32-30-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,29,31,35,38,44,47,56H,4-15,18,21-23,28,30,32-34,36-37,39-43,45-46,48-55H2,1-3H3/b19-16-,20-17-,26-24-,27-25-,31-29+,38-35-,47-44-/t56-/m0/s1
InChI KeyRGHUBQSVFHIJQK-LIRJHAHYSA-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
logP10.72ALOGPS
logP19.95ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity285.91 m³·mol⁻¹ChemAxon
Polarizability115.51 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, Positivesplash10-08i3-0096051022-5f6d62bf8007f9539658View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-0194011020-8ee1200c75488c34b267View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dr-0292000230-43614ff7f8be7a9a5b5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0095020001-11643b4848aba9775c68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0095000000-4e19ce6e151aa1c102bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-3197000000-5e25147d4c0b4f13e2a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-1d3d924d4bcfab4198beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-1d3d924d4bcfab4198beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04k0-0099090009-2a323192f2d01e978023View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-0057081009-acf0c59340203e903446View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-0049020002-a05952c07b1be1d512dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2069000030-99f31586747dc738e356View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2120011129-9bcd3108b322d66bd6c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01x0-5239000762-8b074d1cfeb3f8e53f73View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1229021350-41aef80beed8c48ab2bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-c5425578b3eacdd37b5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-c5425578b3eacdd37b5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-0010094003-af86b9551cecf9b7abe7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-7febc9d4e11dc117e156View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-7febc9d4e11dc117e156View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000009-7febc9d4e11dc117e156View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042738
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB099666
KNApSAcK IDNot Available
Chemspider ID74854314
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