Showing metabocard for TG(15:0/18:2(9Z,12Z)/16:0) (BMDB0097042)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:34:20 UTC
Update Date2020-05-11 19:24:42 UTC
BMDB IDBMDB0097042
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/18:2(9Z,12Z)/16:0)
DescriptionTG(15:0/18:2(9Z,12Z)/16:0) 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(15:0/18:2(9Z,12Z)/16:0) is made up of one pentadecanoyl(R1), one 9Z,12Z-octadecadienoyl(R2), and one hexadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-linoleoyl-3-palmitoyl-glycerolHMDB
TAG(15:0/18:2/16:0)HMDB
TAG(15:0/18:2n6/16:0)HMDB
TAG(15:0/18:2W6/16:0)HMDB
TAG(49:2)HMDB
TG(15:0/18:2/16:0)HMDB
TG(15:0/18:2n6/16:0)HMDB
TG(15:0/18:2W6/16:0)HMDB
TG(49:2)HMDB
Tracylglycerol(15:0/18:2/16:0)HMDB
Tracylglycerol(15:0/18:2n6/16:0)HMDB
Tracylglycerol(15:0/18:2W6/16:0)HMDB
Tracylglycerol(49:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Pentadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-hexadecanoyl-glycerolHMDB
TG(15:0/18:2(9Z,12Z)/16:0)Lipid Annotator
Chemical FormulaC52H96O6
Average Molecular Weight817.334
Monoisotopic Molecular Weight816.720690811
IUPAC Name(2S)-1-(hexadecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
Traditional Name(2S)-1-(hexadecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C52H96O6/c1-4-7-10-13-16-19-22-25-26-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19,25-26,49H,4-15,17-18,20-24,27-48H2,1-3H3/b19-16-,26-25-/t49-/m0/s1
InChI KeyTWMJEQZMZVFJQP-ZDFZEWNHSA-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
logP10.71ALOGPS
logP18.64ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity248.12 m³·mol⁻¹ChemAxon
Polarizability108.33 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-0000000090-65d89e30ece759308597View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-65d89e30ece759308597View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-042r-0000090020-6bf1247383de57a036d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-059l-0090010010-5c8e86d20afddb1d9933View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abl-0090000000-ee5ef9c78e798168fa6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-1090000000-81bcf15ae8b0ab8f2172View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-1cd4c0c80270bcd9ea08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-1cd4c0c80270bcd9ea08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000090-1cd4c0c80270bcd9ea08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-3b49e6675437b4cdaec8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-3b49e6675437b4cdaec8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-042r-0010090020-0c5ebad45d6dc5077b1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090070070-18df414c1e0ddc535a73View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a5c-0093010000-8fa0a2286b64a98d27d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1091000000-8e857ee48d55f7a033faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5050052690-c04a61b4c102aa6c1b00View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fr-9160010300-3e134433d1ac421f9b38View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-3392000000-5929771bb5be21bd7034View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-39543117b1776265cab9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-39543117b1776265cab9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03so-0040090040-ef50d97755561c6dee0dView 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 IDHMDB0011710
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028396
KNApSAcK IDNot Available
Chemspider ID24768324
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481042
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available