Showing metabocard for TG(16:0/14:1(9Z)/14:1(9Z)) (BMDB0098670)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 18:49:23 UTC
Update Date2020-04-22 19:12:14 UTC
BMDB IDBMDB0098670
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/14:1(9Z)/14:1(9Z))
DescriptionTG(16:0/14:1(9Z)/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(16:0/14:1(9Z)/14:1(9Z)) is made up of one hexadecanoyl(R1), one 9Z-tetradecenoyl(R2), and one 9Z-tetradecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hexadecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-tetradecenoyl)-glycerolHMDB
1-Palmitoyl-2-myristoleoyl-3-myristoleoyl-glycerolHMDB
TAG(16:0/14:1/14:1)HMDB
TAG(44:2)HMDB
TG(16:0/14:1/14:1)HMDB
TG(44:2)HMDB
Tracylglycerol(16:0/14:1/14:1)HMDB
Tracylglycerol(44:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:0/14:1(9Z)/14:1(9Z))Lipid Annotator
Chemical FormulaC47H86O6
Average Molecular Weight747.199
Monoisotopic Molecular Weight746.642440489
IUPAC Name(2S)-2,3-bis[(9Z)-tetradec-9-enoyloxy]propyl hexadecanoate
Traditional Name(2S)-2,3-bis[(9Z)-tetradec-9-enoyloxy]propyl hexadecanoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCC
InChI Identifier
InChI=1S/C47H86O6/c1-4-7-10-13-16-19-22-23-26-28-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-29-25-21-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-24-20-17-14-11-8-5-2/h14-15,17-18,44H,4-13,16,19-43H2,1-3H3/b17-14-,18-15-/t44-/m1/s1
InChI KeyMVWPGRQBICMGIE-SCSZFZRQSA-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 Descriptors
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
logP10.48ALOGPS
logP16.42ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity225.12 m³·mol⁻¹ChemAxon
Polarizability98.17 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, Positivesplash10-03di-0000000900-faa311b6da3a58cf96dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000900-faa311b6da3a58cf96dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dp-0000990700-dd8c816656e271a9b0f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000900-5d43702d5d8518af692bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000900-5d43702d5d8518af692bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dp-0030990700-bfc8d025a118e48cc5cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000900-cf506ffeda8f494ec012View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-cf506ffeda8f494ec012View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000900-cf506ffeda8f494ec012View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-5120156900-01e1f4304d41ad88cca2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-8030119100-46dcc43a0443a94e429dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-2391021000-218578bdf74d3ebbc537View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-d719722711f5af1adf66View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-d719722711f5af1adf66View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ujk-0090990900-50700b752bd1946b99dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090240700-e059b03ac25b93b80ac5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-0090000000-c695431a5cfbf36fc030View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdi-0090000000-3a285135a08cb6cbfe09View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044030
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 Compound56936609
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available