Showing metabocard for TG(22:2(13Z,16Z)/14:1(9Z)/O-18:0) (BMDB0108111)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 11:19:03 UTC
Update Date2020-04-22 20:12:07 UTC
BMDB IDBMDB0108111
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:2(13Z,16Z)/14:1(9Z)/O-18:0)
DescriptionTG(22:2(13Z,16Z)/14:1(9Z)/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(22:2(13Z,16Z)/14:1(9Z)/O-18:0) is made up of one 13Z,16Z-docosadienoyl(R1), one 9Z-tetradecenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z,16Z-Docosadienoyl)-2-(9Z-tetradecenoyl)-3-octadecanyl-glycerolHMDB
1-Docosadienoyl-2-myristoleoyl-3-stearyl-glycerolHMDB
TAG(22:2/14:1/18:0)HMDB
TAG(54:3)HMDB
TG(22:2/14:1/18:0)HMDB
TG(54:3)HMDB
Tracylglycerol(22:2/14:1/18:0)HMDB
Tracylglycerol(54:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:2(13Z,16Z)/14:1(9Z)/o-18:0)Lipid Annotator
(2R)-3-(Octadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoic acidGenerator
Chemical FormulaC57H106O5
Average Molecular Weight871.47
Monoisotopic Molecular Weight870.804026513
IUPAC Name(2R)-3-(octadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate
Traditional Name(2R)-3-(octadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCC
InChI Identifier
InChI=1S/C57H106O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-36-38-41-44-47-50-56(58)61-54-55(62-57(59)51-48-45-42-39-35-21-18-15-12-9-6-3)53-60-52-49-46-43-40-37-34-32-27-25-23-20-17-14-11-8-5-2/h15-16,18-19,24,26,55H,4-14,17,20-23,25,27-54H2,1-3H3/b18-15-,19-16-,26-24-/t55-/m1/s1
InChI KeyFYQUINNRFMMPKJ-OFNFBCEFSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentAlkyldiacylglycerols
Alternative Parents
Substituents
  • Alkyldiacylglycerol
  • Glycerol ether
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • 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
  • 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
logP10.97ALOGPS
logP20.89ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity272.49 m³·mol⁻¹ChemAxon
Polarizability118.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0mvs-0097036170-d1a735819707c19fa9c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-1000-0197013310-ea8ec58f1eb9b3206d7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-0185000920-df1e870a73ca4be03bcfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-0059003030-83535a938946d82b7624View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0049011000-ed373c5f16a61aae5b77View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05pc-3197000000-4a6f952211bc574099bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0054042090-6379f2798950ef067737View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pbi-0079022010-043e8d7fe33796e04af0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0570-3298000000-d7430381720ef8213ee1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dj-4122025790-11154f43ccac4cdbc307View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-7221001910-83a69200b055128585adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-4298002400-d2116768b972c777d631View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0054420
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 Compound131765012
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available