Showing metabocard for TG(14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z)) (BMDB0102471)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 03:38:18 UTC
Update Date2020-04-22 19:36:16 UTC
BMDB IDBMDB0102471
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z))
DescriptionTG(14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z)) 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(14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z)) is made up of one 9Z-tetradecenoyl(R1), one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl(R2), and one 9Z-tetradecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TG(14:1/22:5/14:1)HMDB
TriacylglycerolHMDB
Tracylglycerol(50:7)HMDB
Tracylglycerol(14:1/22:5/14:1)HMDB
1-Myristoleoyl-2-docosapentaenoyl-3-myristoleoyl-glycerolHMDB
TriglycerideHMDB
TAG(50:7)HMDB
TG(50:7)HMDB
1-(9Z-Tetradecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-3-(9Z-tetradecenoyl)-glycerolHMDB
TAG(14:1/22:5/14:1)HMDB
TG(14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z))Lipid Annotator
Chemical FormulaC53H88O6
Average Molecular Weight821.2622
Monoisotopic Molecular Weight820.658090548
IUPAC Name1,3-bis[(9Z)-tetradec-9-enoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Traditional Name1,3-bis[(9Z)-tetradec-9-enoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C53H88O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3/h7,10,14-19,23-24,26-27,29,32,50H,4-6,8-9,11-13,20-22,25,28,30-31,33-49H2,1-3H3/b10-7-,17-14-,18-15-,19-16-,24-23-,27-26-,32-29-
InChI KeyGONYQPBWLGJSDU-PMNJKKFWSA-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
logP10.12ALOGPS
logP17.28ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity258.31 m³·mol⁻¹ChemAxon
Polarizability103.52 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, Positivesplash10-000i-0000000090-907b81a14da17a94d805View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-907b81a14da17a94d805View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006z-0000990070-fc85915c6f6366dec944View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-1a87e6672919ab9b72b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-1a87e6672919ab9b72b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000090-1a87e6672919ab9b72b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2111040590-2fb5d7227a8f4a16c85eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0iki-0014012910-3471a3b8a0e3bf3fae89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03xs-1159002500-072ef072f66e4fc5fdedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-6839bd178e203bd1980fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-6839bd178e203bd1980fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006z-0011990070-d8c9707b26e443c5c970View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-0095251080-f63e9d7fded7e92da302View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02t9-0094020000-2363ed57f6b040f0dacaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07fr-2094000100-f0b5c5ee7e85d3e0ff81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-331b267888ebd61cc77aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-331b267888ebd61cc77aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ujk-0090909090-936c4c0cbd06e689d377View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0048345
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 Compound131759186
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available