Showing metabocard for TG(16:0/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BMDB0098703)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 20:30:28 UTC
Update Date2020-04-22 19:12:27 UTC
BMDB IDBMDB0098703
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
DescriptionTG(16:0/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 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(16:0/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is made up of one hexadecanoyl(R1), one 9Z-hexadecenoyl(R2), and one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TriacylglycerolLipid Annotator, HMDB
TAG(54:7)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
1-palmitoyl-2-palmitoleoyl-3-docosahexaenoyl-glycerolLipid Annotator, HMDB
TAG(16:0/16:1/22:6)Lipid Annotator, HMDB
TG(54:7)Lipid Annotator, HMDB
Tracylglycerol(16:0/16:1/22:6)Lipid Annotator, HMDB
TG(16:0/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))Lipid Annotator
TG(16:0/16:1/22:6)Lipid Annotator, HMDB
1-hexadecanoyl-2-(9Z-hexadecenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerolLipid Annotator, HMDB
Tracylglycerol(54:7)Lipid Annotator, HMDB
(2S)-2-[(9Z)-Hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl (4Z,7Z,10Z,13E)-docosa-4,7,10,13,16,19-hexaenoic acidGenerator
Chemical FormulaC57H96O6
Average Molecular Weight877.389
Monoisotopic Molecular Weight876.720690811
IUPAC Name(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl (4Z,7Z,10Z,16Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl (4Z,7Z,10Z,16Z)-docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
[H]C(CC)=C([H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCC
InChI Identifier
InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-26,28-29,33,35,41,44,54H,4-6,8-9,11-15,17-18,20,22-23,27,30-32,34,36-40,42-43,45-53H2,1-3H3/b10-7-,19-16-,24-21-,26-25+,29-28-,35-33-,44-41-/t54-/m0/s1
InChI KeyJVFAGALXCYHZAP-NBGOWFTESA-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
logP10.63ALOGPS
logP19.06ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity276.71 m³·mol⁻¹ChemAxon
Polarizability111.5 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, Positivesplash10-001i-0000000090-46596fb161c9e8b18b33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-46596fb161c9e8b18b33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03k0-0099009090-a39125a1c7d67bcf8178View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-a8a4d99b434a4eb4b53bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-a8a4d99b434a4eb4b53bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000090-a8a4d99b434a4eb4b53bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2210002190-679794bbe5d0a6840080View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abi-9140000650-91bf0e14f5f9fcc3d2baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2250002490-d46ba36126bce0c7c9f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-fe1eeed6b70ee5287709View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-fe1eeed6b70ee5287709View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dj-0010049030-aa8095ab8c1dcc8fe735View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0063033090-46ea1cb4c66dbc83ab3aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0094003020-2596652d771fa7c14663View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-0092001020-2c61af38c9053acc2f7dView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044079
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB100757
KNApSAcK IDNot Available
Chemspider ID74854318
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