Showing metabocard for TG(14:0/14:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)) (BMDB0097216)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:48:48 UTC
Update Date2020-04-22 19:03:03 UTC
BMDB IDBMDB0097216
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/14:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))
DescriptionTG(14:0/14:1(9Z)/22:5(4Z,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(14:0/14:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)) is made up of one tetradecanoyl(R1), one 9Z-tetradecenoyl(R2), and one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-myristoleoyl-3-osbondoyl-glycerolHMDB
1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-glycerolHMDB
TAG(14:0/14:1/22:5)HMDB
TAG(50:6)HMDB
TG(14:0/14:1/22:5)HMDB
TG(50:6)HMDB
Tracylglycerol(14:0/14:1/22:5)HMDB
Tracylglycerol(50:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:0/14:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))Lipid Annotator
Chemical FormulaC53H90O6
Average Molecular Weight823.297
Monoisotopic Molecular Weight822.673740618
IUPAC Name(2S)-2-[(9Z)-tetradec-9-enoyloxy]-3-(tetradecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Traditional Name(2S)-2-[(9Z)-tetradec-9-enoyloxy]-3-(tetradecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCC
InChI Identifier
InChI=1S/C53H90O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-31-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-20-17-14-11-8-5-2/h15-16,18-19,23-24,26-27,29,32,37,40,50H,4-14,17,20-22,25,28,30-31,33-36,38-39,41-49H2,1-3H3/b18-15-,19-16-,24-23-,27-26-,32-29-,40-37-/t50-/m0/s1
InChI KeyHULWXBXJJUVDPY-KNMWEXTCSA-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
logP10.51ALOGPS
logP17.64ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity257.19 m³·mol⁻¹ChemAxon
Polarizability104.67 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, Positivesplash10-0006-0000000090-254aea4e2dea4f0f2534View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-254aea4e2dea4f0f2534View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-0000490030-6943956b2e6d51a92c76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-0098021020-686f8b284a31bdf19ad8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0097010000-ba57a634d6bde81d69c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2196000000-a7dddcf94f702de0b61bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-6320141390-6ce7d637f75636e041feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4262012920-015488d333ed8f29f225View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bu0-1097012200-87a13c383c9632df6f4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-c5c98947631f0c3cb293View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-c5c98947631f0c3cb293View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ug0-0004009040-96202a730878a23b8c4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00vi-0092320040-eca050658c9b3c8efd3cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uxr-0092000000-279cda49688c5e9f3fc9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-1095000100-ea586de3fae3ae6e071eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-fca46d604ab53cc6d039View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-fca46d604ab53cc6d039View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-0010490030-b5ec71008f95bf90f412View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-eeaeccbf2d647600bc5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-eeaeccbf2d647600bc5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000090-eeaeccbf2d647600bc5aView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042293
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