Showing metabocard for TG(16:1(9Z)/14:1(9Z)/16:1(9Z)) (BMDB0102669)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 03:54:45 UTC
Update Date2020-04-22 19:37:32 UTC
BMDB IDBMDB0102669
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:1(9Z)/14:1(9Z)/16:1(9Z))
DescriptionTG(16:1(9Z)/14:1(9Z)/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)/14:1(9Z)/16:1(9Z)) is made up of one 9Z-hexadecenoyl(R1), one 9Z-tetradecenoyl(R2), and one 9Z-hexadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TriacylglycerolHMDB
TG(46:3)HMDB
Tracylglycerol(46:3)HMDB
TriglycerideHMDB
TG(16:1/14:1/16:1)HMDB
TAG(16:1/14:1/16:1)HMDB
TAG(46:3)HMDB
1-Palmitoleoyl-2-myristoleoyl-3-palmitoleoyl-glycerolHMDB
Tracylglycerol(16:1/14:1/16:1)HMDB
1-(9Z-Hexadecenoyl)-2-(9Z-tetradecenoyl)-3-(9Z-hexadecenoyl)-glycerolHMDB
TG(16:1(9Z)/14:1(9Z)/16:1(9Z))Lipid Annotator
Chemical FormulaC49H88O6
Average Molecular Weight773.2194
Monoisotopic Molecular Weight772.658090548
IUPAC Name3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl (9Z)-hexadec-9-enoate
Traditional Name3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]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)CCCCCCC\C=C/CCCC
InChI Identifier
InChI=1S/C49H88O6/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/h15,18-20,22-23,46H,4-14,16-17,21,24-45H2,1-3H3/b18-15-,22-19-,23-20-
InChI KeyVRVJDHZLCSJWPK-JBRWGPMISA-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
logP10.51ALOGPS
logP16.95ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity235.44 m³·mol⁻¹ChemAxon
Polarizability100.44 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-db6fc86b1f4ed94d0537View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-db6fc86b1f4ed94d0537View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01bb-0000090300-741a54b886a355d251a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-ab3cf515d0407f20f9b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-ab3cf515d0407f20f9b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0y90-0040090400-2ccf5363aad037a35eafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-dbc43a572fb599072fd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-dbc43a572fb599072fd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01bb-0010090300-d25aae3380ec13ffd4d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-3240053900-06fa1ebc8e8b23d9e352View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9240015300-8698bce7f0a49ce43f00View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3390021000-b5c61a1948367f39fd84View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-44e5a5872b1ad8a4c085View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-44e5a5872b1ad8a4c085View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000900-44e5a5872b1ad8a4c085View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0g4i-0090070700-8669ac8f5e78cba8b15cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udl-0090010000-a68c0ca8ebc86ccb7523View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfr-1090010000-5c464cd21be70ceb774fView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0048567
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 Compound131759394
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available