Showing metabocard for TG(14:1(9Z)/22:2(13Z,16Z)/O-18:0) (BMDB0102333)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 03:27:08 UTC
Update Date2020-04-22 19:35:23 UTC
BMDB IDBMDB0102333
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:1(9Z)/22:2(13Z,16Z)/O-18:0)
DescriptionTG(14:1(9Z)/22:2(13Z,16Z)/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(14:1(9Z)/22:2(13Z,16Z)/O-18:0) is made up of one 9Z-tetradecenoyl(R1), one 13Z,16Z-docosadienoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Tetradecenoyl)-2-(13Z,16Z-docosadienoyl)-3-octadecanyl-glycerolHMDB
1-Myristoleoyl-2-docosadienoyl-3-stearyl-glycerolHMDB
TAG(14:1/22:2/18:0)HMDB
TAG(54:3)HMDB
TG(14:1/22:2/18:0)HMDB
TG(54:3)HMDB
Tracylglycerol(14:1/22:2/18:0)HMDB
Tracylglycerol(54:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:1(9Z)/22:2(13Z,16Z)/o-18:0)Lipid Annotator
(2R)-1-(Octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoic acidGenerator
Chemical FormulaC57H106O5
Average Molecular Weight871.47
Monoisotopic Molecular Weight870.804026513
IUPAC Name(2R)-1-(octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate
Traditional Name(2R)-1-(octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C57H106O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-36-39-42-45-48-51-57(59)62-55(54-61-56(58)50-47-44-41-38-35-21-18-15-12-9-6-3)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 KeyQAKLYWYMXOZHCJ-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
Polarizability117.86 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, Negativesplash10-0699-0093021020-76f67d26e290e057429dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0192001000-ac0ed4c10278d9ec4af0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05rc-2094000000-6535806972d082cc750dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0045034090-5a1f3e8fd11a2a1e1985View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0cfs-0069022000-a412cfe7217da905793eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0550-3079010000-16799d0b245e64b56648View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-1070-0079054170-4ca250216d1e6af38b5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-1000-0097012310-5915c7bc189153594455View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v00-0293000710-5f6df2390cb7bc91367dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-4022043790-95180ab298653a0b2ad2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-7114001910-5b824dcba822b740dd09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-3339000100-e33461ad7c0a798ff241View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0048206
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 Compound131759047
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available