Showing metabocard for TG(16:0/18:4(6Z,9Z,12Z,15Z)/O-18:0) (BMDB0099051)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 21:00:53 UTC
Update Date2020-04-22 19:14:38 UTC
BMDB IDBMDB0099051
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/18:4(6Z,9Z,12Z,15Z)/O-18:0)
DescriptionTG(16:0/18:4(6Z,9Z,12Z,15Z)/O-18:0) 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(16:0/18:4(6Z,9Z,12Z,15Z)/O-18:0) is made up of one hexadecanoyl(R1), one 6Z,9Z,12Z,15Z-octadecatetraenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hexadecanoyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-octadecanyl-glycerolHMDB
1-Palmitoyl-2-stearidonoyl-3-stearyl-glycerolHMDB
TAG(16:0/18:4/18:0)HMDB
TAG(52:4)HMDB
TG(16:0/18:4/18:0)HMDB
TG(52:4)HMDB
Tracylglycerol(16:0/18:4/18:0)HMDB
Tracylglycerol(52:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:0/18:4(6Z,9Z,12Z,15Z)/o-18:0)Lipid Annotator
(2R)-1-(Hexadecanoyloxy)-3-(octadecyloxy)propan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acidGenerator
Chemical FormulaC55H100O5
Average Molecular Weight841.4
Monoisotopic Molecular Weight840.75707632
IUPAC Name(2R)-1-(hexadecanoyloxy)-3-(octadecyloxy)propan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Traditional Name(2R)-1-(hexadecanoyloxy)-3-(octadecyloxy)propan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C55H100O5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58-51-53(52-59-54(56)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)60-55(57)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,34,37,53H,4-7,9-10,12-16,18-19,21-25,27,29-33,35-36,38-52H2,1-3H3/b11-8-,20-17-,28-26-,37-34-/t53-/m1/s1
InChI KeyLGWPAAGQAFVNIL-FMKYAMEWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentLineolic acids and derivatives
Alternative Parents
Substituents
  • Octadecanoid
  • Alkyldiacylglycerol
  • Glycerolipid
  • Glycerol ether
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • 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
logP11.03ALOGPS
logP19.64ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity264.41 m³·mol⁻¹ChemAxon
Polarizability113.16 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, Positivesplash10-05n3-0091050040-7437245c33d24d075b03View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ktr-0091020100-dbd7fad7188510aa684eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-0090001300-488bbc993ac78032dc89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-0090020010-fe041e6649151cdacda5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0091010000-850269324bd2235feae9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1090000000-d113783367ff48a2c781View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-0090070060-bdeb3f9afa32f2eb3d9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0096050000-eb6f12d5d9bd2f27d854View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-2090000000-aaf857de584ac5bbbdb2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4110050790-fa0145b399b99821fe60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0629-6110010910-1ec97b19a22f144ff8f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08i0-3591052200-394f3955d362c8f8bf52View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044528
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 Compound131755581
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available