Showing metabocard for TG(16:1(9Z)/14:0/16:1(9Z))[iso3] (BMDB0010419)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:06:17 UTC
Update Date2020-05-11 19:11:31 UTC
BMDB IDBMDB0010419
Secondary Accession Numbers
  • BMDB10419
Metabolite Identification
Common NameTG(16:1(9Z)/14:0/16:1(9Z))[iso3]
DescriptionTG(16:1(9Z)/14:0/16:1(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(16:1(9Z)/14:0/16:1(9Z)) is made up of one 9Z-hexadecenoyl(R1), one tetradecanoyl(R2), and one 9Z-hexadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Palmitoleoyl-2-myristoyl-3-palmitoleoyl-glycerolHMDB
TAG(16:1/14:0/16:1)HMDB
TAG(16:1n7/14:0/16:1n7)HMDB
TAG(16:1W7/14:0/16:1W7)HMDB
TAG(46:2)HMDB
TG(16:1/14:0/16:1)HMDB
TG(16:1n7/14:0/16:1n7)HMDB
TG(16:1W7/14:0/16:1W7)HMDB
TG(46:2)HMDB
Tracylglycerol(16:1/14:0/16:1)HMDB
Tracylglycerol(16:1n7/14:0/16:1n7)HMDB
Tracylglycerol(16:1W7/14:0/16:1W7)HMDB
Tracylglycerol(46:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-(9Z-Hexadecenoyl)-2-tetradecanoyl-3-(9Z-hexadecenoyl)-glycerolHMDB
TG(16:1(9Z)/14:0/16:1(9Z))Lipid Annotator
Chemical FormulaC49H90O6
Average Molecular Weight775.2353
Monoisotopic Molecular Weight774.673740612
IUPAC Name3-[(9Z)-hexadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (9Z)-hexadec-9-enoate
Traditional Name3-[(9Z)-hexadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (9Z)-hexadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C49H90O6/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-47(50)53-44-46(55-49(52)43-40-37-34-31-26-21-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-28-25-23-20-17-14-11-8-5-2/h19-20,22-23,46H,4-18,21,24-45H2,1-3H3/b22-19-,23-20-
InChI KeyLGZSJHAMIMLPBP-IKJQKJQYSA-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
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.56ALOGPS
logP17.31ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity234.32 m³·mol⁻¹ChemAxon
Polarizability100.52 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, Positivesplash10-0006-0000000900-ba9310e38a4cbf853f92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-ba9310e38a4cbf853f92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ft-0000090300-e70cd3e4d2d40375be5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fk9-0090070700-00959f95f4006602c6a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfu-0090010000-32eaff05f06c039f95cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfr-1091010000-c2011041d4ede38baf53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-0c02b6c2996339968cb6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-0c02b6c2996339968cb6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000900-0c02b6c2996339968cb6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-3240055900-ab90dfec8e8a625520bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08i0-9250127200-e7c9774657265cc55b3fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-2290032000-eddfa19e47dabda1b8bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-2ff637bade4c9155f1dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-2ff637bade4c9155f1dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ft-0010090300-55a0b69860807f4bfd08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000900-b857b03710576755a878View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000900-b857b03710576755a878View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0xx0-0040090400-cfe9ef9ca7e9f06013a7View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0010419
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027570
KNApSAcK IDNot Available
Chemspider ID24768194
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480484
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available