Showing metabocard for TG(16:1(9Z)/15:0/18:2(9Z,12Z)) (BMDB0102561)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 03:45:26 UTC
Update Date2020-04-22 19:36:51 UTC
BMDB IDBMDB0102561
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:1(9Z)/15:0/18:2(9Z,12Z))
DescriptionTG(16:1(9Z)/15:0/18:2(9Z,12Z)) 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)/15:0/18:2(9Z,12Z)) is made up of one 9Z-hexadecenoyl(R1), one pentadecanoyl(R2), and one 9Z,12Z-octadecadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Hexadecenoyl)-2-pentadecanoyl-3-(9Z,12Z-octadecadienoyl)-glycerolHMDB
1-Palmitoleoyl-2-pentadecanoyl-3-linoleoyl-glycerolHMDB
TAG(16:1/15:0/18:2)HMDB
TAG(49:3)HMDB
TG(16:1/15:0/18:2)HMDB
TG(49:3)HMDB
Tracylglycerol(16:1/15:0/18:2)HMDB
Tracylglycerol(49:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:1(9Z)/15:0/18:2(9Z,12Z))Lipid Annotator
Chemical FormulaC52H94O6
Average Molecular Weight815.318
Monoisotopic Molecular Weight814.705040747
IUPAC Name(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(pentadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
Traditional Name(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(pentadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C52H94O6/c1-4-7-10-13-16-19-22-25-26-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-29-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-30-27-23-20-17-14-11-8-5-2/h16,19-20,23,25-26,49H,4-15,17-18,21-22,24,27-48H2,1-3H3/b19-16-,23-20-,26-25-/t49-/m0/s1
InChI KeyVLOZZRNLFJQZFU-RLFYQNGLSA-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
  • Octadecanoid
  • 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
logP10.68ALOGPS
logP18.28ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity249.24 m³·mol⁻¹ChemAxon
Polarizability106.71 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, Positivesplash10-001i-0000000090-9ce46a09140de8b89bd4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-9ce46a09140de8b89bd4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04br-0000090020-527850f0938131d195dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0imr-0090010010-fa64787a5b3473c63f79View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0h09-0090000000-ef1e2b69cb8c322f0ed4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0m2l-2090000000-90cce3f106fd1ab86864View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-5bf80c7a0da088897a1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-5bf80c7a0da088897a1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0450-0010090020-58ab393ebcd52e788db7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-1e4ddff773f066695939View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-1e4ddff773f066695939View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01n0-0040090040-a7849dcfb9eb6af79969View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090050050-b32fb7b0ab9e48782a12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-0091000000-c083dbe73263a614f137View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0lfr-1091000000-0315af1b3fdd22916b9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-8260083790-556ec7aa234682baeda8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9120001300-ff846d6f8d02c10902bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-057l-6490020100-2b5a3e18c4d8e9100859View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-15a0941231d8f21eb801View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-15a0941231d8f21eb801View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000090-15a0941231d8f21eb801View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0048442
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 Compound131759279
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available