Showing metabocard for TG(18:0/14:0/20:1(11Z)) (BMDB0099195)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 21:13:07 UTC
Update Date2020-04-22 19:15:33 UTC
BMDB IDBMDB0099195
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:0/14:0/20:1(11Z))
DescriptionTG(18:0/14:0/20:1(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(18:0/14:0/20:1(11Z)) is made up of one octadecanoyl(R1), one tetradecanoyl(R2), and one 11Z-eicosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Octadecanoyl-2-tetradecanoyl-3-(11-eicosenoyl)-glycerolHMDB
1-Stearoyl-2-myristoyl-3-eicosenoyl-glycerolHMDB
TAG(18:0/14:0/20:1)HMDB
TAG(52:1)HMDB
TG(18:0/14:0/20:1)HMDB
TG(52:1)HMDB
Tracylglycerol(18:0/14:0/20:1)HMDB
Tracylglycerol(52:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:0/14:0/20:1(11Z))Lipid Annotator
Chemical FormulaC55H104O6
Average Molecular Weight861.431
Monoisotopic Molecular Weight860.783291069
IUPAC Name(2S)-3-(octadecanoyloxy)-2-(tetradecanoyloxy)propyl (11Z)-icos-11-enoate
Traditional Name(2S)-3-(octadecanoyloxy)-2-(tetradecanoyloxy)propyl (11Z)-icos-11-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-24-26-27-29-31-34-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-32-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-28-25-23-20-17-14-11-8-5-2/h24,26,52H,4-23,25,27-51H2,1-3H3/b26-24-/t52-/m0/s1
InChI KeyPFBOVUNWZKTNPX-QYJPBPLVSA-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
logP20.34ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity260.81 m³·mol⁻¹ChemAxon
Polarizability116.16 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, Positivesplash10-004i-0000000090-2ce971e80c47cffae3dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-2ce971e80c47cffae3dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0h0r-0000094030-40cb5cf2007a165a198dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a59-0092001010-d43b0ec8117a51f377abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0api-0093000000-112986b83d26dba7feb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-2092000000-f08b0d30097c2fca868dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-686ab3e8cd44c3a80007View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-686ab3e8cd44c3a80007View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000090-686ab3e8cd44c3a80007View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-dea93a1b3ca368c5fb04View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-dea93a1b3ca368c5fb04View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0h0r-0020094030-35cbc28ec125d48df436View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0074044090-523469649e8c362241b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-0094010000-f505d757d0eeccf88e32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1096000000-eaa5f26a7e0011c0343fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-662cfe962f389bee1342View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-662cfe962f389bee1342View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015i-0009099090-aaedc263fa835367d1fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5350033290-322955e8785ec883a356View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-074i-9220000310-5aa60aa28b02aac1e4ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fr-5293010000-224d5f80f3afd9a68a38View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044676
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 Compound131755722
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available