Showing metabocard for TG(16:1(9Z)/22:4(7Z,10Z,13Z,16Z)/18:1(9Z)) (BMDB0102948)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 04:26:38 UTC
Update Date2020-04-22 19:39:18 UTC
BMDB IDBMDB0102948
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:1(9Z)/22:4(7Z,10Z,13Z,16Z)/18:1(9Z))
DescriptionTG(16:1(9Z)/22:4(7Z,10Z,13Z,16Z)/18:1(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(16:1(9Z)/22:4(7Z,10Z,13Z,16Z)/18:1(9Z)) is made up of one 9Z-hexadecenoyl(R1), one 7Z,10Z,13Z,16Z-docosatetraenoyl(R2), and one 9Z-octadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Hexadecenoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-(9Z-octadecenoyl)-glycerolHMDB
1-Palmitoleoyl-2-adrenoyl-3-oleoyl-glycerolHMDB
TAG(16:1/22:4/18:1)HMDB
TAG(56:6)HMDB
TG(16:1/22:4/18:1)HMDB
TG(56:6)HMDB
Tracylglycerol(16:1/22:4/18:1)HMDB
Tracylglycerol(56:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:1(9Z)/22:4(7Z,10Z,13Z,16Z)/18:1(9Z))Lipid Annotator
Chemical FormulaC59H102O6
Average Molecular Weight907.459
Monoisotopic Molecular Weight906.767641004
IUPAC Name(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h16,19,21,24-27,29-31,35,38,56H,4-15,17-18,20,22-23,28,32-34,36-37,39-55H2,1-3H3/b19-16-,24-21-,27-25-,30-29-,31-26-,38-35-/t56-/m0/s1
InChI KeyKRLHDGYVWBZNFC-RELIOVOPSA-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
logP10.75ALOGPS
logP20.31ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity284.8 m³·mol⁻¹ChemAxon
Polarizability116.75 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, Positivesplash10-00di-0000000009-9aaec7d05992dc81b851View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-9aaec7d05992dc81b851View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-0000049003-1f81532cc1d823228bd6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gx9-0091010001-5038c50a0af544b94d09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gx9-0091000000-ba17bba524321e677983View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gx0-2092000000-35c070693f257e33f982View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pc0-0094024007-1b7ba7d9711dd3e4a2f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-007o-0069001000-5a0ffe072f1f2d78b386View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pc0-4089000000-c1417d68f3baa84841d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3211034449-84dda4a246c0f7ef12ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4004020390-9521db7bdd62a5aab34aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00y3-0739050370-357de34455e3574a1901View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-98d669b118053fcf5265View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-98d669b118053fcf5265View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000009-98d669b118053fcf5265View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-dcd9a1e5957b16058d68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-dcd9a1e5957b16058d68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-0010049003-c3a6f78a1159b2339dd3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-c8f8d9bccd899f2715b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-c8f8d9bccd899f2715b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dk0-0090099009-e1cb1addbec3cbca829aView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0048877
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 Compound131759689
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available