Showing metabocard for TG(15:0/14:1(9Z)/20:1(11Z)) (BMDB0097981)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:52:06 UTC
Update Date2020-04-22 19:07:53 UTC
BMDB IDBMDB0097981
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/14:1(9Z)/20:1(11Z))
DescriptionTG(15:0/14:1(9Z)/20:1(11Z)) 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(15:0/14:1(9Z)/20:1(11Z)) is made up of one pentadecanoyl(R1), one 9Z-tetradecenoyl(R2), and one 11Z-eicosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-(9Z-tetradecenoyl)-3-(11-eicosenoyl)-glycerolHMDB
1-Pentadecanoyl-2-myristoleoyl-3-eicosenoyl-glycerolHMDB
TAG(15:0/14:1/20:1)HMDB
TAG(49:2)HMDB
TG(15:0/14:1/20:1)HMDB
TG(49:2)HMDB
Tracylglycerol(15:0/14:1/20:1)HMDB
Tracylglycerol(49:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/14:1(9Z)/20:1(11Z))Lipid Annotator
Chemical FormulaC52H96O6
Average Molecular Weight817.334
Monoisotopic Molecular Weight816.720690811
IUPAC Name(2S)-3-(pentadecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (11Z)-icos-11-enoate
Traditional Name(2S)-3-(pentadecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (11Z)-icos-11-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC
InChI Identifier
InChI=1S/C52H96O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-29-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-30-23-20-17-14-11-8-5-2/h15,18,24-25,49H,4-14,16-17,19-23,26-48H2,1-3H3/b18-15-,25-24-/t49-/m0/s1
InChI KeyQWHIMFXOWDNSJT-WCPHBZGTSA-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
logP10.7ALOGPS
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
Polarizability108.5 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, Positivesplash10-0atf-0000090020-6a2c7c7f6bce6256cba9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-0092010010-b98c1b667133ba62258cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-0093000000-d4716f3cafa180ad6a16View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-2192000000-939062baa61f2a24c4b6View 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, Negativesplash10-014i-0083070090-f5cea726e19052879c8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-0092010000-1cbefea3d6daa1cfa3b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pvl-1193000000-380c71f35bf7ca3045efView 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, Positivesplash10-0atf-0010090020-53158a0fbb8a5290b9dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066r-7340071690-142b4a1ec9cc40b62f92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9130011600-02395e557e26f44a1910View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-7596113200-e22a0d3e83b05a1a9875View 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, Positivesplash10-01jk-0004090040-ac3934276b4d71e28a5dView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043173
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 Compound131754300
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available