Showing metabocard for TG(14:0/22:1(13Z)/16:1(9Z)) (BMDB0097349)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:59:39 UTC
Update Date2020-04-22 19:03:54 UTC
BMDB IDBMDB0097349
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/22:1(13Z)/16:1(9Z))
DescriptionTG(14:0/22:1(13Z)/16:1(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(14:0/22:1(13Z)/16:1(9Z)) is made up of one tetradecanoyl(R1), one 13Z-docosenoyl(R2), and one 9Z-hexadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-erucoyl-3-palmitoleoyl-glycerolHMDB
1-Tetradecanoyl-2-(13Z-docosenoyl)-3-(9Z-hexadecenoyl)-glycerolHMDB
TAG(14:0/22:1/16:1)HMDB
TAG(52:2)HMDB
TG(14:0/22:1/16:1)HMDB
TG(52:2)HMDB
Tracylglycerol(14:0/22:1/16:1)HMDB
Tracylglycerol(52:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:0/22:1(13Z)/16:1(9Z))Lipid Annotator
Chemical FormulaC55H102O6
Average Molecular Weight859.415
Monoisotopic Molecular Weight858.767641004
IUPAC Name(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (13Z)-docos-13-enoate
Traditional Name(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (13Z)-docos-13-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-34-37-40-43-46-49-55(58)61-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h20,23-25,52H,4-19,21-22,26-51H2,1-3H3/b23-20-,25-24-/t52-/m0/s1
InChI KeyKXFNMCKCRNOCFS-VKDKGOFISA-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
logP10.74ALOGPS
logP19.98ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity261.93 m³·mol⁻¹ChemAxon
Polarizability114.73 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, Positivesplash10-004i-0000000090-2cd5fc1386d560f964faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-2cd5fc1386d560f964faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ac0-0000049030-5f70f71138f32ff222f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kbr-0091010010-c6b9940db4df56c450dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zi9-0091000000-19e8c6f5995234315694View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdr-2092000000-3c87cee72a4002e04095View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0083034090-e1bf87394ea43f572a53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0098001000-18c825db7dfc9c28895dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-1096000000-78d20b0574ed3f0ef6efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-3214032290-c65d6b9de2292c980ea9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-8109021550-58c543a57bdf2e29a785View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-4796010200-da2b287fcbf89fb98421View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-8124134fd02fc15952b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-8124134fd02fc15952b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000090-8124134fd02fc15952b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-d19de471e852da520bd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-d19de471e852da520bd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04n0-0090099090-d2d3b5104486bd741473View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-737f74f071afb11b73a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-737f74f071afb11b73a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ac0-0010049030-883f1f52d485c61b4b22View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042459
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 Compound131753596
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available